From b02b9fdf5989e0508d3e33c9f18d1a5e2af3ba10 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Tue, 18 Jun 2024 22:22:21 +0200 Subject: [PATCH 01/18] some rough draft of the commonmaker --- src/atomate2/common/flows/eos.py | 2 + src/atomate2/common/flows/qha.py | 93 +++++++++++++++++++++++++++ src/atomate2/forcefields/flows/qha.py | 46 +++++++++++++ 3 files changed, 141 insertions(+) create mode 100644 src/atomate2/common/flows/qha.py create mode 100644 src/atomate2/forcefields/flows/qha.py diff --git a/src/atomate2/common/flows/eos.py b/src/atomate2/common/flows/eos.py index ec64d1988e..6be2646a8f 100644 --- a/src/atomate2/common/flows/eos.py +++ b/src/atomate2/common/flows/eos.py @@ -166,6 +166,8 @@ def make(self, structure: Structure, prev_dir: str | Path = None) -> Flow: flow_output[key]["energy"] += [output.energy] flow_output[key]["volume"] += [output.structure.volume] flow_output[key]["stress"] += [output.stress] + # TODO: make this potentially optional? + flow_output[key]["structure"] += [output.structure] if self.postprocessor is not None: min_points = self.postprocessor.min_data_points diff --git a/src/atomate2/common/flows/qha.py b/src/atomate2/common/flows/qha.py new file mode 100644 index 0000000000..9e211a5699 --- /dev/null +++ b/src/atomate2/common/flows/qha.py @@ -0,0 +1,93 @@ +"""Define common EOS flow agnostic to electronic-structure code.""" + +from __future__ import annotations + +import contextlib +from dataclasses import dataclass, field +from typing import TYPE_CHECKING + +import numpy as np +from jobflow import Flow, Maker + +from atomate2.common.jobs.eos import PostProcessEosEnergy, apply_strain_to_structure +from atomate2.common.flows.eos import CommonEosMaker +from atomate2.common.flows.phonons import BasePhononMaker + + +if TYPE_CHECKING: + from pathlib import Path + + from jobflow import Job + from pymatgen.core import Structure + + from atomate2.common.jobs.eos import EOSPostProcessor + + +@dataclass +class CommonQhaMaker(Maker): + """ + Perform quasi-harmonic approximation. + + First relax a structure using relax_maker. + Then perform a series of deformations on the relaxed structure, and + then compute harmonic phonons for each deformed structure. + Finally, compute Gibb's free energy. + + Parameters + ---------- + name : str + Name of the flows produced by this maker. + initial_relax_maker : .Maker | None + Maker to relax the input structure, defaults to None (no initial relaxation). + eos_relax_maker : .Maker + Maker to relax deformed structures for the EOS fit. + phonon_static_maker : .Maker | None + Maker to generate statics after each relaxation, defaults to None. + strain : tuple[float] + Percentage linear strain to apply as a deformation, default = -5% to 5%. + number_of_frames : int + Number of strain calculations to do for EOS fit, default = 6. + #postprocessor : .atomate2.common.jobs.EOSPostProcessor + # Optional postprocessing step, defaults to + # `atomate2.common.jobs.PostProcessEosEnergy`. + #_store_transformation_information : .bool = False + # Whether to store the information about transformations. Unfortunately + # needed at present to handle issues with emmet and pydantic validation + # TODO: remove this when clash is fixed + """ + + name: str = "QHA Maker" + initial_relax_maker: Maker = None + eos_relax_maker: Maker = None + static_maker: Maker = None + phonon_maker: Maker = None + linear_strain: tuple[float, float] = (-0.05, 0.05) + number_of_frames: int = 6 + #postprocessor: EOSPostProcessor = field(default_factory=PostProcessEosEnergy) + #_store_transformation_information: bool = False + + def make(self, structure: Structure, prev_dir: str | Path = None) -> Flow: + """Run an EOS flow. + + Parameters + ---------- + structure : Structure + A pymatgen structure object. + prev_dir : str or Path or None + A previous calculation directory to copy output files from. + + Returns + ------- + .Flow, a QHA flow + """ + #In this way, one can easily exchange makers and enforce postprocessor None + self.eos=CommonEosMaker(initial_relax_maker=self.initial_relax_maker, eos_relax_maker=self.eos_relax_maker, + static_maker=self.static_maker, postprocessor=None, number_of_frames=self.number_of_frames) + eos_job=self.eos.make(structure) + phonon_jobs=[] + for frame_idx in range(self.number_of_frames): + phonon_jobs.append(self.phonon_maker.make(eos_job.output["relax"][frame_idx]["structure"])) + + # Todo: reuse postprocessor from equation of state to make fits of free energy curves + + diff --git a/src/atomate2/forcefields/flows/qha.py b/src/atomate2/forcefields/flows/qha.py new file mode 100644 index 0000000000..b7e8d8e0d8 --- /dev/null +++ b/src/atomate2/forcefields/flows/qha.py @@ -0,0 +1,46 @@ +from atomate2.common.flows.qha import CommonQhaMaker + + +class QhaMaker(CommonQhaMaker): + """ + Perform quasi-harmonic approximation. + + First relax a structure using relax_maker. + Then perform a series of deformations on the relaxed structure, and + then compute harmonic phonons for each deformed structure. + Finally, compute Gibb's free energy. + + Parameters + ---------- + name : str + Name of the flows produced by this maker. + initial_relax_maker : .Maker | None + Maker to relax the input structure, defaults to None (no initial relaxation). + eos_relax_maker : .Maker + Maker to relax deformed structures for the EOS fit. + phonon_static_maker : .Maker | None + Maker to generate statics after each relaxation, defaults to None. + strain : tuple[float] + Percentage linear strain to apply as a deformation, default = -5% to 5%. + number_of_frames : int + Number of strain calculations to do for EOS fit, default = 6. + #postprocessor : .atomate2.common.jobs.EOSPostProcessor + # Optional postprocessing step, defaults to + # `atomate2.common.jobs.PostProcessEosEnergy`. + #_store_transformation_information : .bool = False + # Whether to store the information about transformations. Unfortunately + # needed at present to handle issues with emmet and pydantic validation + # TODO: remove this when clash is fixed + """ + + name: str = "CHGNet QHA Maker" + initial_relax_maker: Maker = field(default_factory=CHGNetRelaxMaker) + eos_relax_maker: Maker = field(default_factory=lambda: CHGNetRelaxMaker(relax_cell=False)) + static_maker: Maker = None + + initial_relax_maker: Maker = None + eos_relax_maker: Maker = None + static_maker: Maker = None + phonon_maker: Maker = None + linear_strain: tuple[float, float] = (-0.05, 0.05) + number_of_frames: int = 6 # postprocessor: EOSPostProcessor = field(default_factory=PostProcessEosEnergy) # _store_transformation_information: bool = False From 149eb741e8cf9033e52b7664f124fc19f3229916 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 20 Jun 2024 06:22:43 +0200 Subject: [PATCH 02/18] make eos and phonon runs work for forcefields --- src/atomate2/common/flows/eos.py | 2 +- src/atomate2/common/flows/qha.py | 12 +++--- src/atomate2/common/jobs/qha.py | 58 +++++++++++++++++++++++++++ src/atomate2/forcefields/flows/qha.py | 29 ++++++++++---- 4 files changed, 88 insertions(+), 13 deletions(-) create mode 100644 src/atomate2/common/jobs/qha.py diff --git a/src/atomate2/common/flows/eos.py b/src/atomate2/common/flows/eos.py index 6be2646a8f..43c2ede2af 100644 --- a/src/atomate2/common/flows/eos.py +++ b/src/atomate2/common/flows/eos.py @@ -81,7 +81,7 @@ def make(self, structure: Structure, prev_dir: str | Path = None) -> Flow: ("relax", "static") if self.static_maker else ("relax",) ) flow_output: dict[str, dict] = { - key: {quantity: [] for quantity in ("energy", "volume", "stress")} + key: {quantity: [] for quantity in ("energy", "volume", "stress", "structure")} for key in job_types } diff --git a/src/atomate2/common/flows/qha.py b/src/atomate2/common/flows/qha.py index 9e211a5699..9ec3a319a6 100644 --- a/src/atomate2/common/flows/qha.py +++ b/src/atomate2/common/flows/qha.py @@ -12,7 +12,7 @@ from atomate2.common.jobs.eos import PostProcessEosEnergy, apply_strain_to_structure from atomate2.common.flows.eos import CommonEosMaker from atomate2.common.flows.phonons import BasePhononMaker - +from atomate2.common.jobs.qha import get_phonon_jobs if TYPE_CHECKING: from pathlib import Path @@ -82,12 +82,14 @@ def make(self, structure: Structure, prev_dir: str | Path = None) -> Flow: """ #In this way, one can easily exchange makers and enforce postprocessor None self.eos=CommonEosMaker(initial_relax_maker=self.initial_relax_maker, eos_relax_maker=self.eos_relax_maker, - static_maker=self.static_maker, postprocessor=None, number_of_frames=self.number_of_frames) + static_maker=self.static_maker, postprocessor=None, + number_of_frames=self.number_of_frames) + eos_job=self.eos.make(structure) - phonon_jobs=[] - for frame_idx in range(self.number_of_frames): - phonon_jobs.append(self.phonon_maker.make(eos_job.output["relax"][frame_idx]["structure"])) + # Todo: think about whether to keep the tight relax here + phonon_jobs=get_phonon_jobs(self.number_of_frames,self.phonon_maker, eos_job.output) # Todo: reuse postprocessor from equation of state to make fits of free energy curves + return Flow([eos_job, phonon_jobs]) \ No newline at end of file diff --git a/src/atomate2/common/jobs/qha.py b/src/atomate2/common/jobs/qha.py new file mode 100644 index 0000000000..81644175e1 --- /dev/null +++ b/src/atomate2/common/jobs/qha.py @@ -0,0 +1,58 @@ +"""Jobs for running qha calculations.""" + +from __future__ import annotations + +import contextlib +import logging +import warnings +from typing import TYPE_CHECKING + +import numpy as np +from jobflow import Flow, Response, job +from phonopy import Phonopy +from pymatgen.core import Structure +from pymatgen.io.phonopy import get_phonopy_structure, get_pmg_structure +from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine +from pymatgen.phonon.dos import PhononDos +from pymatgen.transformations.advanced_transformations import ( + CubicSupercellTransformation, +) + +from atomate2.common.schemas.phonons import ForceConstants, PhononBSDOSDoc, get_factor + +if TYPE_CHECKING: + from pathlib import Path + + from emmet.core.math import Matrix3D + + from atomate2.aims.jobs.base import BaseAimsMaker + from atomate2.forcefields.jobs import ForceFieldStaticMaker + from atomate2.vasp.jobs.base import BaseVaspMaker + + +logger = logging.getLogger(__name__) + + +@job +def get_phonon_jobs( + number_of_frames:int, phonon_maker, output:dict +) -> Flow: + """ + Job that computes total DFT energy of the cell. + + Parameters + ---------- + total_dft_energy_per_formula_unit: float + Total DFT energy in eV per formula unit. + structure: Structure object + Corresponding structure object. + """ + phonon_jobs=[] + outputs=[] + for structure in output["relax"]["structure"]: + print(output["relax"]) + phonon_job=phonon_maker.make(structure) + phonon_jobs.append(phonon_job) + outputs.append(phonon_job.output) + + return Response(replace=phonon_jobs, output=outputs) \ No newline at end of file diff --git a/src/atomate2/forcefields/flows/qha.py b/src/atomate2/forcefields/flows/qha.py index b7e8d8e0d8..63679bea5f 100644 --- a/src/atomate2/forcefields/flows/qha.py +++ b/src/atomate2/forcefields/flows/qha.py @@ -1,7 +1,23 @@ +from __future__ import annotations + from atomate2.common.flows.qha import CommonQhaMaker -class QhaMaker(CommonQhaMaker): +from dataclasses import dataclass, field +from typing import TYPE_CHECKING + +from atomate2.common.flows.eos import CommonEosMaker +from atomate2.forcefields.jobs import CHGNetRelaxMaker, M3GNetRelaxMaker, MACERelaxMaker +from atomate2.forcefields.flows.phonons import PhononMaker +if TYPE_CHECKING: + from pathlib import Path + from jobflow import Maker, Flow + from pymatgen.core.structure import Structure + + + +@dataclass +class CHGNetQhaMaker(CommonQhaMaker): """ Perform quasi-harmonic approximation. @@ -35,12 +51,11 @@ class QhaMaker(CommonQhaMaker): name: str = "CHGNet QHA Maker" initial_relax_maker: Maker = field(default_factory=CHGNetRelaxMaker) + # TODO understand why inheritance does not work here? eos_relax_maker: Maker = field(default_factory=lambda: CHGNetRelaxMaker(relax_cell=False)) static_maker: Maker = None - - initial_relax_maker: Maker = None - eos_relax_maker: Maker = None - static_maker: Maker = None - phonon_maker: Maker = None + phonon_maker: Maker = field(default_factory=PhononMaker) linear_strain: tuple[float, float] = (-0.05, 0.05) - number_of_frames: int = 6 # postprocessor: EOSPostProcessor = field(default_factory=PostProcessEosEnergy) # _store_transformation_information: bool = False + number_of_frames: int = 6 + # postprocessor: EOSPostProcessor = field(default_factory=PostProcessEosEnergy) + # _store_transformation_information: bool = False From d552d35918139f2d88f71a846f90289581670947 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 20 Jun 2024 07:45:05 +0200 Subject: [PATCH 03/18] draft some free energy computations --- src/atomate2/common/flows/qha.py | 9 +++---- src/atomate2/common/jobs/qha.py | 41 ++++++++++++++++++++++++++++---- 2 files changed, 42 insertions(+), 8 deletions(-) diff --git a/src/atomate2/common/flows/qha.py b/src/atomate2/common/flows/qha.py index 9ec3a319a6..65f07cae60 100644 --- a/src/atomate2/common/flows/qha.py +++ b/src/atomate2/common/flows/qha.py @@ -12,7 +12,7 @@ from atomate2.common.jobs.eos import PostProcessEosEnergy, apply_strain_to_structure from atomate2.common.flows.eos import CommonEosMaker from atomate2.common.flows.phonons import BasePhononMaker -from atomate2.common.jobs.qha import get_phonon_jobs +from atomate2.common.jobs.qha import get_phonon_jobs, analyze_free_energy if TYPE_CHECKING: from pathlib import Path @@ -87,9 +87,10 @@ def make(self, structure: Structure, prev_dir: str | Path = None) -> Flow: eos_job=self.eos.make(structure) # Todo: think about whether to keep the tight relax here - phonon_jobs=get_phonon_jobs(self.number_of_frames,self.phonon_maker, eos_job.output) + phonon_jobs=get_phonon_jobs(self.phonon_maker, eos_job.output) # Todo: reuse postprocessor from equation of state to make fits of free energy curves + # get free energy fits and perform qha + analysis=analyze_free_energy(eos_job.output, phonon_jobs.output) - - return Flow([eos_job, phonon_jobs]) \ No newline at end of file + return Flow([eos_job, phonon_jobs, analysis]) \ No newline at end of file diff --git a/src/atomate2/common/jobs/qha.py b/src/atomate2/common/jobs/qha.py index 81644175e1..51ca4943f1 100644 --- a/src/atomate2/common/jobs/qha.py +++ b/src/atomate2/common/jobs/qha.py @@ -34,8 +34,7 @@ @job -def get_phonon_jobs( - number_of_frames:int, phonon_maker, output:dict +def get_phonon_jobs(phonon_maker, output: dict ) -> Flow: """ Job that computes total DFT energy of the cell. @@ -50,9 +49,43 @@ def get_phonon_jobs( phonon_jobs=[] outputs=[] for structure in output["relax"]["structure"]: - print(output["relax"]) phonon_job=phonon_maker.make(structure) phonon_jobs.append(phonon_job) outputs.append(phonon_job.output) - return Response(replace=phonon_jobs, output=outputs) \ No newline at end of file + return Response(replace=phonon_jobs, output=outputs) + + + +@job +def analyze_free_energy(eos_outputs, phonon_outputs +) -> Flow: + """ + Job that analyzes the free energy from all phonon runs + + Parameters + ---------- + total_dft_energy_per_formula_unit: float + Total DFT energy in eV per formula unit. + structure: Structure object + Corresponding structure object. + """ + # only add free energies if there are no imaginary modes + # tolerance has to be tested + free_energies={} + + for itemp, temp in enumerate(phonon_outputs[0].output.temperature_range): + free_energies[temp]=[] + for energy, output in zip(eos_outputs["relax"]["energies"],phonon_outputs): + # convert all units to eV + # correct this - currently wrong + # how are energies normalized? per molecule? + free_energies[temp].append(energy+output["free_energy"][itemp]) + + print(free_energies) + return free_energies + + + # TODO: should return some output doc + # have to think about how it should look like + # need to check \ No newline at end of file From 2d406dcfa035b0cced44d7597ac8093a6e4c795d Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 20 Jun 2024 18:42:42 +0200 Subject: [PATCH 04/18] update pages --- src/atomate2/common/jobs/qha.py | 18 +++++++++++------- src/atomate2/common/schemas/phonons.py | 8 ++++++++ 2 files changed, 19 insertions(+), 7 deletions(-) diff --git a/src/atomate2/common/jobs/qha.py b/src/atomate2/common/jobs/qha.py index 51ca4943f1..0b126d44cc 100644 --- a/src/atomate2/common/jobs/qha.py +++ b/src/atomate2/common/jobs/qha.py @@ -74,15 +74,19 @@ def analyze_free_energy(eos_outputs, phonon_outputs # tolerance has to be tested free_energies={} - for itemp, temp in enumerate(phonon_outputs[0].output.temperature_range): + for itemp, temp in enumerate(phonon_outputs[0].temperatures): + volume = [] free_energies[temp]=[] - for energy, output in zip(eos_outputs["relax"]["energies"],phonon_outputs): - # convert all units to eV - # correct this - currently wrong - # how are energies normalized? per molecule? - free_energies[temp].append(energy+output["free_energy"][itemp]) + for output in phonon_outputs: + # convert all units to eV, normalize per formula unit + free_energy_eV=output.free_energies[itemp]*1.036*(10**(-5)) + free_energies[temp].append(output.total_dft_energy_per_formula_unit+free_energy_eV) + volume.append(output.volume_per_formula_unit) + + # add fit here + + - print(free_energies) return free_energies diff --git a/src/atomate2/common/schemas/phonons.py b/src/atomate2/common/schemas/phonons.py index 0637c26b04..57e0148044 100644 --- a/src/atomate2/common/schemas/phonons.py +++ b/src/atomate2/common/schemas/phonons.py @@ -182,6 +182,8 @@ class PhononBSDOSDoc(StructureMetadata, extra="allow"): # type: ignore[call-arg total_dft_energy: Optional[float] = Field("total DFT energy per formula unit in eV") + volume_per_formula_unit: Optional[float] = Field("volume per formula unit in Angstrom**3") + has_imaginary_modes: Optional[bool] = Field( None, description="if true, structure has imaginary modes" ) @@ -466,6 +468,11 @@ def from_forces_born( total_dft_energy / formula_units if total_dft_energy is not None else None ) + volume_per_formula_unit = ( + structure.volume / formula_units + ) + + return cls.from_structure( structure=structure, meta_structure=structure, @@ -477,6 +484,7 @@ def from_forces_born( entropies=entropies, temperatures=temperature_range.tolist(), total_dft_energy=total_dft_energy_per_formula_unit, + volume_per_formula_unit=volume_per_formula_unit, has_imaginary_modes=imaginary_modes, force_constants={"force_constants": phonon.force_constants.tolist()} if kwargs["store_force_constants"] From f9596c67a410850348c61517d9ad83a2ba4914fc Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 20 Jun 2024 19:36:27 +0200 Subject: [PATCH 05/18] test imaginary modes! --- src/atomate2/common/jobs/qha.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/src/atomate2/common/jobs/qha.py b/src/atomate2/common/jobs/qha.py index 0b126d44cc..d15c0724f3 100644 --- a/src/atomate2/common/jobs/qha.py +++ b/src/atomate2/common/jobs/qha.py @@ -79,13 +79,15 @@ def analyze_free_energy(eos_outputs, phonon_outputs free_energies[temp]=[] for output in phonon_outputs: # convert all units to eV, normalize per formula unit - free_energy_eV=output.free_energies[itemp]*1.036*(10**(-5)) - free_energies[temp].append(output.total_dft_energy_per_formula_unit+free_energy_eV) - volume.append(output.volume_per_formula_unit) + # check if imaginary modes + if not output.has_imaginary_modes: + free_energy_eV=output.free_energies[itemp]*1.036*(10**(-5)) + free_energies[temp].append(output.total_dft_energy+free_energy_eV) + volume.append(output.volume_per_formula_unit) # add fit here - + print(len(volume)) return free_energies From 4cb5173bf2950f00686c6e3a65c3f37b83ef9d02 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Fri, 21 Jun 2024 17:01:02 +0200 Subject: [PATCH 06/18] add eos fits --- src/atomate2/common/flows/phonons.py | 3 +++ src/atomate2/common/flows/qha.py | 25 +++++++++++++++---------- src/atomate2/common/jobs/phonons.py | 4 ++++ src/atomate2/common/jobs/qha.py | 20 +++++++++++++------- src/atomate2/common/schemas/phonons.py | 7 +++++++ 5 files changed, 42 insertions(+), 17 deletions(-) diff --git a/src/atomate2/common/flows/phonons.py b/src/atomate2/common/flows/phonons.py index 3d6edf9a21..7958aa8b4e 100644 --- a/src/atomate2/common/flows/phonons.py +++ b/src/atomate2/common/flows/phonons.py @@ -273,6 +273,7 @@ def make( ) jobs.append(static_job) total_dft_energy = static_job.output.output.energy + stress = static_job.output.output.stress static_run_job_dir = static_job.output.dir_name static_run_uuid = static_job.output.uuid prev_dir = static_job.output.dir_name @@ -283,6 +284,7 @@ def make( ) jobs.append(compute_total_energy_job) total_dft_energy = compute_total_energy_job.output + stress = None # get a phonon object from phonopy displacements = generate_phonon_displacements( @@ -347,6 +349,7 @@ def make( born_run_uuid=born_run_uuid, optimization_run_job_dir=optimization_run_job_dir, optimization_run_uuid=optimization_run_uuid, + stress=stress, create_thermal_displacements=self.create_thermal_displacements, store_force_constants=self.store_force_constants, **self.generate_frequencies_eigenvectors_kwargs, diff --git a/src/atomate2/common/flows/qha.py b/src/atomate2/common/flows/qha.py index 65f07cae60..73023c7c86 100644 --- a/src/atomate2/common/flows/qha.py +++ b/src/atomate2/common/flows/qha.py @@ -63,8 +63,9 @@ class CommonQhaMaker(Maker): phonon_maker: Maker = None linear_strain: tuple[float, float] = (-0.05, 0.05) number_of_frames: int = 6 - #postprocessor: EOSPostProcessor = field(default_factory=PostProcessEosEnergy) - #_store_transformation_information: bool = False + + # postprocessor: EOSPostProcessor = field(default_factory=PostProcessEosEnergy) + # _store_transformation_information: bool = False def make(self, structure: Structure, prev_dir: str | Path = None) -> Flow: """Run an EOS flow. @@ -80,17 +81,21 @@ def make(self, structure: Structure, prev_dir: str | Path = None) -> Flow: ------- .Flow, a QHA flow """ - #In this way, one can easily exchange makers and enforce postprocessor None - self.eos=CommonEosMaker(initial_relax_maker=self.initial_relax_maker, eos_relax_maker=self.eos_relax_maker, - static_maker=self.static_maker, postprocessor=None, - number_of_frames=self.number_of_frames) + # In this way, one can easily exchange makers and enforce postprocessor None + self.eos = CommonEosMaker(initial_relax_maker=self.initial_relax_maker, eos_relax_maker=self.eos_relax_maker, + static_maker=self.static_maker, postprocessor=None, + number_of_frames=self.number_of_frames) - eos_job=self.eos.make(structure) + eos_job = self.eos.make(structure) # Todo: think about whether to keep the tight relax here - phonon_jobs=get_phonon_jobs(self.phonon_maker, eos_job.output) + phonon_jobs = get_phonon_jobs(self.phonon_maker, eos_job.output) # Todo: reuse postprocessor from equation of state to make fits of free energy curves # get free energy fits and perform qha - analysis=analyze_free_energy(eos_job.output, phonon_jobs.output) + analysis = analyze_free_energy(eos_job.output, phonon_jobs.output) + + # use free energy fits to compute thermal expansion, gibb's free enery etc + + # postprocess_data() - return Flow([eos_job, phonon_jobs, analysis]) \ No newline at end of file + return Flow([eos_job, phonon_jobs, analysis]) diff --git a/src/atomate2/common/jobs/phonons.py b/src/atomate2/common/jobs/phonons.py index 8a0c927e80..7371976613 100644 --- a/src/atomate2/common/jobs/phonons.py +++ b/src/atomate2/common/jobs/phonons.py @@ -198,6 +198,7 @@ def generate_frequencies_eigenvectors( total_dft_energy: float, epsilon_static: Matrix3D = None, born: Matrix3D = None, + stress: Matrix3D = None, **kwargs, ) -> PhononBSDOSDoc: """ @@ -229,6 +230,8 @@ def generate_frequencies_eigenvectors( The high-frequency dielectric constant born: Matrix3D Born charges + stress: Optional[Matrix3D] + stress tensor kwargs: dict Additional parameters that are passed to PhononBSDOSDoc.from_forces_born """ @@ -247,6 +250,7 @@ def generate_frequencies_eigenvectors( total_dft_energy=total_dft_energy, epsilon_static=epsilon_static, born=born, + stress=stress, **kwargs, ) diff --git a/src/atomate2/common/jobs/qha.py b/src/atomate2/common/jobs/qha.py index d15c0724f3..caac68a80c 100644 --- a/src/atomate2/common/jobs/qha.py +++ b/src/atomate2/common/jobs/qha.py @@ -17,7 +17,7 @@ from pymatgen.transformations.advanced_transformations import ( CubicSupercellTransformation, ) - +from atomate2.common.jobs.eos import PostProcessEosEnergy from atomate2.common.schemas.phonons import ForceConstants, PhononBSDOSDoc, get_factor if TYPE_CHECKING: @@ -73,23 +73,29 @@ def analyze_free_energy(eos_outputs, phonon_outputs # only add free energies if there are no imaginary modes # tolerance has to be tested free_energies={} - + fit_jobs = [] + fit_outputs=[] for itemp, temp in enumerate(phonon_outputs[0].temperatures): volume = [] free_energies[temp]=[] + stress=[] + for output in phonon_outputs: # convert all units to eV, normalize per formula unit # check if imaginary modes if not output.has_imaginary_modes: free_energy_eV=output.free_energies[itemp]*1.036*(10**(-5)) - free_energies[temp].append(output.total_dft_energy+free_energy_eV) - volume.append(output.volume_per_formula_unit) + free_energies[temp].append((output.total_dft_energy+free_energy_eV)*output.formula_units) + volume.append(output.volume_per_formula_unit*output.formula_units) + stress.append(output.stress) - # add fit here + fit_dict={"relax":{"energy": free_energies[temp],"volume":volume, "stress":stress}} + fitjob = PostProcessEosEnergy().make(fit_dict) + fit_outputs.append(fitjob.output) + fit_jobs.append(fitjob) - print(len(volume)) - return free_energies + return Response(replace=fit_jobs, output=fit_outputs) # TODO: should return some output doc diff --git a/src/atomate2/common/schemas/phonons.py b/src/atomate2/common/schemas/phonons.py index 57e0148044..4677168a73 100644 --- a/src/atomate2/common/schemas/phonons.py +++ b/src/atomate2/common/schemas/phonons.py @@ -182,8 +182,12 @@ class PhononBSDOSDoc(StructureMetadata, extra="allow"): # type: ignore[call-arg total_dft_energy: Optional[float] = Field("total DFT energy per formula unit in eV") + stress: Optional[Matrix3D] = Field("The stress on the structure.") + volume_per_formula_unit: Optional[float] = Field("volume per formula unit in Angstrom**3") + formula_units: Optional[int] = Field("Formula units per cell") + has_imaginary_modes: Optional[bool] = Field( None, description="if true, structure has imaginary modes" ) @@ -239,6 +243,7 @@ def from_forces_born( total_dft_energy: float, epsilon_static: Matrix3D = None, born: Matrix3D = None, + stress: Matrix3D = None, **kwargs, ) -> Self: """Generate collection of phonon data. @@ -485,11 +490,13 @@ def from_forces_born( temperatures=temperature_range.tolist(), total_dft_energy=total_dft_energy_per_formula_unit, volume_per_formula_unit=volume_per_formula_unit, + formula_units=formula_units, has_imaginary_modes=imaginary_modes, force_constants={"force_constants": phonon.force_constants.tolist()} if kwargs["store_force_constants"] else None, born=borns.tolist() if borns is not None else None, + stress=stress if stress is not None else None, epsilon_static=epsilon.tolist() if epsilon is not None else None, supercell_matrix=phonon.supercell_matrix.tolist(), primitive_matrix=phonon.primitive_matrix.tolist(), From 7ac7f8cc7158db0de5d021c889780812a32d4c09 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 26 Jun 2024 07:29:41 +0200 Subject: [PATCH 07/18] draft free energy curves --- src/atomate2/common/flows/qha.py | 7 +++--- src/atomate2/common/jobs/qha.py | 39 +++++++++++++++++++++++++++----- 2 files changed, 37 insertions(+), 9 deletions(-) diff --git a/src/atomate2/common/flows/qha.py b/src/atomate2/common/flows/qha.py index 73023c7c86..9360ea38f0 100644 --- a/src/atomate2/common/flows/qha.py +++ b/src/atomate2/common/flows/qha.py @@ -12,7 +12,7 @@ from atomate2.common.jobs.eos import PostProcessEosEnergy, apply_strain_to_structure from atomate2.common.flows.eos import CommonEosMaker from atomate2.common.flows.phonons import BasePhononMaker -from atomate2.common.jobs.qha import get_phonon_jobs, analyze_free_energy +from atomate2.common.jobs.qha import get_phonon_jobs, analyze_free_energy, get_qha_results if TYPE_CHECKING: from pathlib import Path @@ -94,8 +94,9 @@ def make(self, structure: Structure, prev_dir: str | Path = None) -> Flow: # get free energy fits and perform qha analysis = analyze_free_energy(eos_job.output, phonon_jobs.output) - # use free energy fits to compute thermal expansion, gibb's free enery etc + # use free energy fits to compute thermal expansion, gibb's free enery etc + final_result=get_qha_results(analysis.output) # postprocess_data() - return Flow([eos_job, phonon_jobs, analysis]) + return Flow([eos_job, phonon_jobs, analysis, final_result]) diff --git a/src/atomate2/common/jobs/qha.py b/src/atomate2/common/jobs/qha.py index caac68a80c..12a531abfc 100644 --- a/src/atomate2/common/jobs/qha.py +++ b/src/atomate2/common/jobs/qha.py @@ -74,7 +74,7 @@ def analyze_free_energy(eos_outputs, phonon_outputs # tolerance has to be tested free_energies={} fit_jobs = [] - fit_outputs=[] + fit_outputs={} for itemp, temp in enumerate(phonon_outputs[0].temperatures): volume = [] free_energies[temp]=[] @@ -89,10 +89,10 @@ def analyze_free_energy(eos_outputs, phonon_outputs volume.append(output.volume_per_formula_unit*output.formula_units) stress.append(output.stress) - fit_dict={"relax":{"energy": free_energies[temp],"volume":volume, "stress":stress}} - fitjob = PostProcessEosEnergy().make(fit_dict) - fit_outputs.append(fitjob.output) - fit_jobs.append(fitjob) + fit_dict={"relax":{"energy": free_energies[temp],"volume":volume, "stress":stress}} + fitjob = PostProcessEosEnergy().make(fit_dict) + fit_outputs[temp]=fitjob.output + fit_jobs.append(fitjob) return Response(replace=fit_jobs, output=fit_outputs) @@ -100,4 +100,31 @@ def analyze_free_energy(eos_outputs, phonon_outputs # TODO: should return some output doc # have to think about how it should look like - # need to check \ No newline at end of file + # need to check + +@job +def get_qha_results(fit_output): + qha_results={} + for temp, fit in fit_output.items(): + temps = [] + min_vol = [] + min_free_energy = [] + for eos, result in fit["relax"]["EOS"].items(): + name=eos + + # to check if the fit was fine + if "v0" in result: + temps.append(temp) + min_vol.append(result["v0"]) + min_free_energy.append(result["e0"]) + + if len(temps) > 4: + # fit the temp - vol curve + + pass + + qha_results[name]={"temps":temps, "min_vol":min_vol, "min_free_energy":min_free_energy} + + print(qha_results) + return qha_results + From 16cde9546b1903094cc3132afefeb1fa81361b19 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 26 Jun 2024 07:52:26 +0200 Subject: [PATCH 08/18] extend eos fitting --- src/atomate2/common/flows/qha.py | 15 ++++++++++----- src/atomate2/common/jobs/qha.py | 13 +++++++++---- 2 files changed, 19 insertions(+), 9 deletions(-) diff --git a/src/atomate2/common/flows/qha.py b/src/atomate2/common/flows/qha.py index 9360ea38f0..360104c041 100644 --- a/src/atomate2/common/flows/qha.py +++ b/src/atomate2/common/flows/qha.py @@ -26,12 +26,17 @@ @dataclass class CommonQhaMaker(Maker): """ - Perform quasi-harmonic approximation. + Use the quasi-harmonic approximation. First relax a structure using relax_maker. - Then perform a series of deformations on the relaxed structure, and - then compute harmonic phonons for each deformed structure. - Finally, compute Gibb's free energy. + Then we scale the relaxed structure, and + then compute harmonic phonons for each scaled + structure with Phonopy. + Finally, we compute the Gibb's free energy. + + Note: We do not consider electronic free energies so far. + This might be problematic for metals (see e.g., + Wolverton and Zunger, Phys. Rev. B, 52, 8813 (1994).) Parameters ---------- @@ -92,7 +97,7 @@ def make(self, structure: Structure, prev_dir: str | Path = None) -> Flow: # Todo: reuse postprocessor from equation of state to make fits of free energy curves # get free energy fits and perform qha - analysis = analyze_free_energy(eos_job.output, phonon_jobs.output) + analysis = analyze_free_energy(phonon_jobs.output) # use free energy fits to compute thermal expansion, gibb's free enery etc diff --git a/src/atomate2/common/jobs/qha.py b/src/atomate2/common/jobs/qha.py index 12a531abfc..fc9cdce2af 100644 --- a/src/atomate2/common/jobs/qha.py +++ b/src/atomate2/common/jobs/qha.py @@ -58,7 +58,7 @@ def get_phonon_jobs(phonon_maker, output: dict @job -def analyze_free_energy(eos_outputs, phonon_outputs +def analyze_free_energy(phonon_outputs ) -> Flow: """ Job that analyzes the free energy from all phonon runs @@ -90,8 +90,9 @@ def analyze_free_energy(eos_outputs, phonon_outputs stress.append(output.stress) fit_dict={"relax":{"energy": free_energies[temp],"volume":volume, "stress":stress}} + fitjob = PostProcessEosEnergy().make(fit_dict) - fit_outputs[temp]=fitjob.output + fit_outputs[temp]={"fit": fitjob.output, "raw": fit_dict} fit_jobs.append(fitjob) @@ -109,7 +110,7 @@ def get_qha_results(fit_output): temps = [] min_vol = [] min_free_energy = [] - for eos, result in fit["relax"]["EOS"].items(): + for eos, result in fit["fit"]["relax"]["EOS"].items(): name=eos # to check if the fit was fine @@ -120,9 +121,13 @@ def get_qha_results(fit_output): if len(temps) > 4: # fit the temp - vol curve - pass + # Todo: add a typical qha plot for the final folder + # needs all eos results here as well + + + qha_results[name]={"temps":temps, "min_vol":min_vol, "min_free_energy":min_free_energy} print(qha_results) From e91f0753b7f468f95fd3ce7b1e6d34c57357b032 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Wed, 26 Jun 2024 10:14:14 +0200 Subject: [PATCH 09/18] implement thermal expansion computation --- src/atomate2/common/jobs/qha.py | 61 +++++++++++++++++++++++---------- 1 file changed, 42 insertions(+), 19 deletions(-) diff --git a/src/atomate2/common/jobs/qha.py b/src/atomate2/common/jobs/qha.py index fc9cdce2af..b9c324913b 100644 --- a/src/atomate2/common/jobs/qha.py +++ b/src/atomate2/common/jobs/qha.py @@ -106,29 +106,52 @@ def analyze_free_energy(phonon_outputs @job def get_qha_results(fit_output): qha_results={} + temps={} + min_vol = {} + min_free_energy = {} for temp, fit in fit_output.items(): - temps = [] - min_vol = [] - min_free_energy = [] - for eos, result in fit["fit"]["relax"]["EOS"].items(): - name=eos + + for eos, result in fit["fit"]["relax"]["EOS"].items(): + if eos not in min_vol: + temps[eos]=[] + min_vol[eos] = [] + min_free_energy[eos] = [] # to check if the fit was fine if "v0" in result: - temps.append(temp) - min_vol.append(result["v0"]) - min_free_energy.append(result["e0"]) - - if len(temps) > 4: - # fit the temp - vol curve - pass - - # Todo: add a typical qha plot for the final folder - # needs all eos results here as well - - - - qha_results[name]={"temps":temps, "min_vol":min_vol, "min_free_energy":min_free_energy} + temps[eos].append(float(temp)) + min_vol[eos].append(result["v0"]) + min_free_energy[eos].append(result["e0"]) + + print(temps) + print(min_vol) + print(min_free_energy) + alpha={} + for eos, ts in temps.items(): + if len(ts) > 4: + # get thermal expansion + if eos not in alpha: + alpha[eos]=[0.0] + + # check possible implementations + # here: finite differences + for i in range(1, len(ts) - 1): + # compute by finite differences + dt = ts[i + 1] - ts[i - 1] + dv = min_vol[eos][i + 1] - min_vol[eos][i - 1] + alpha[eos].append(dv / dt / min_vol[eos][i]) + # get heat capacities + + + # Todo: add a typical qha plot for the final folder + # needs all eos results here as well + qha_results={} + for eos, ts in temps.items(): + qha_results[eos]={} + qha_results[eos]["temps"]=ts + qha_results[eos]["alpha"]=alpha[eos] + qha_results[eos]["min_vol"]=min_vol[eos] + qha_results[eos]["min_free_energy"]=min_free_energy[eos] print(qha_results) return qha_results From 7c0f79e6535131a034096b9fccf70d8a08b3ec4d Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 27 Jun 2024 16:28:41 +0200 Subject: [PATCH 10/18] switch to phonopy for qha --- src/atomate2/common/flows/qha.py | 7 +- src/atomate2/common/jobs/qha.py | 191 +- src/atomate2/common/schemas/qha.py | 455 ++ tests/common/schemas/test_qha.py | 71 + tests/test_data/forcefields/qha/e-v.dat | 11 + .../qha/thermal_properties.yaml--1 | 5017 +++++++++++++++++ .../qha/thermal_properties.yaml--2 | 5017 +++++++++++++++++ .../qha/thermal_properties.yaml--3 | 5017 +++++++++++++++++ .../qha/thermal_properties.yaml--4 | 5017 +++++++++++++++++ .../qha/thermal_properties.yaml--5 | 5017 +++++++++++++++++ .../forcefields/qha/thermal_properties.yaml-0 | 5017 +++++++++++++++++ .../forcefields/qha/thermal_properties.yaml-1 | 5017 +++++++++++++++++ .../forcefields/qha/thermal_properties.yaml-2 | 5017 +++++++++++++++++ .../forcefields/qha/thermal_properties.yaml-3 | 5017 +++++++++++++++++ .../forcefields/qha/thermal_properties.yaml-4 | 5017 +++++++++++++++++ .../forcefields/qha/thermal_properties.yaml-5 | 5017 +++++++++++++++++ 16 files changed, 55829 insertions(+), 93 deletions(-) create mode 100644 src/atomate2/common/schemas/qha.py create mode 100644 tests/common/schemas/test_qha.py create mode 100644 tests/test_data/forcefields/qha/e-v.dat create mode 100644 tests/test_data/forcefields/qha/thermal_properties.yaml--1 create mode 100644 tests/test_data/forcefields/qha/thermal_properties.yaml--2 create mode 100644 tests/test_data/forcefields/qha/thermal_properties.yaml--3 create mode 100644 tests/test_data/forcefields/qha/thermal_properties.yaml--4 create mode 100644 tests/test_data/forcefields/qha/thermal_properties.yaml--5 create mode 100644 tests/test_data/forcefields/qha/thermal_properties.yaml-0 create mode 100644 tests/test_data/forcefields/qha/thermal_properties.yaml-1 create mode 100644 tests/test_data/forcefields/qha/thermal_properties.yaml-2 create mode 100644 tests/test_data/forcefields/qha/thermal_properties.yaml-3 create mode 100644 tests/test_data/forcefields/qha/thermal_properties.yaml-4 create mode 100644 tests/test_data/forcefields/qha/thermal_properties.yaml-5 diff --git a/src/atomate2/common/flows/qha.py b/src/atomate2/common/flows/qha.py index 360104c041..24309eb102 100644 --- a/src/atomate2/common/flows/qha.py +++ b/src/atomate2/common/flows/qha.py @@ -12,7 +12,7 @@ from atomate2.common.jobs.eos import PostProcessEosEnergy, apply_strain_to_structure from atomate2.common.flows.eos import CommonEosMaker from atomate2.common.flows.phonons import BasePhononMaker -from atomate2.common.jobs.qha import get_phonon_jobs, analyze_free_energy, get_qha_results +from atomate2.common.jobs.qha import get_phonon_jobs, analyze_free_energy if TYPE_CHECKING: from pathlib import Path @@ -100,8 +100,5 @@ def make(self, structure: Structure, prev_dir: str | Path = None) -> Flow: analysis = analyze_free_energy(phonon_jobs.output) - # use free energy fits to compute thermal expansion, gibb's free enery etc - final_result=get_qha_results(analysis.output) - # postprocess_data() - return Flow([eos_job, phonon_jobs, analysis, final_result]) + return Flow([eos_job, phonon_jobs, analysis]) diff --git a/src/atomate2/common/jobs/qha.py b/src/atomate2/common/jobs/qha.py index b9c324913b..9c6a5c74ec 100644 --- a/src/atomate2/common/jobs/qha.py +++ b/src/atomate2/common/jobs/qha.py @@ -10,13 +10,12 @@ import numpy as np from jobflow import Flow, Response, job from phonopy import Phonopy +from phonopy.api_qha import PhonopyQHA from pymatgen.core import Structure from pymatgen.io.phonopy import get_phonopy_structure, get_pmg_structure from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine from pymatgen.phonon.dos import PhononDos -from pymatgen.transformations.advanced_transformations import ( - CubicSupercellTransformation, -) +from pymatgen.transformations.advanced_transformations import (CubicSupercellTransformation, ) from atomate2.common.jobs.eos import PostProcessEosEnergy from atomate2.common.schemas.phonons import ForceConstants, PhononBSDOSDoc, get_factor @@ -29,13 +28,11 @@ from atomate2.forcefields.jobs import ForceFieldStaticMaker from atomate2.vasp.jobs.base import BaseVaspMaker - logger = logging.getLogger(__name__) @job -def get_phonon_jobs(phonon_maker, output: dict -) -> Flow: +def get_phonon_jobs(phonon_maker, output: dict) -> Flow: """ Job that computes total DFT energy of the cell. @@ -46,20 +43,20 @@ def get_phonon_jobs(phonon_maker, output: dict structure: Structure object Corresponding structure object. """ - phonon_jobs=[] - outputs=[] + phonon_jobs = [] + outputs = [] for structure in output["relax"]["structure"]: - phonon_job=phonon_maker.make(structure) + phonon_job = phonon_maker.make(structure) phonon_jobs.append(phonon_job) outputs.append(phonon_job.output) return Response(replace=phonon_jobs, output=outputs) - -@job -def analyze_free_energy(phonon_outputs -) -> Flow: +@job( + output_schema=PhononQHADoc, +) +def analyze_free_energy(phonon_outputs) -> Flow: """ Job that analyzes the free energy from all phonon runs @@ -70,89 +67,107 @@ def analyze_free_energy(phonon_outputs structure: Structure object Corresponding structure object. """ + # only add free energies if there are no imaginary modes # tolerance has to be tested - free_energies={} - fit_jobs = [] - fit_outputs={} + electronic_energies = [] + free_energies = [] + heat_capacities = [] + entropies = [] + temperatures = [] + for itemp, temp in enumerate(phonon_outputs[0].temperatures): + temperatures.append(float(temp)) volume = [] - free_energies[temp]=[] - stress=[] + electronic_energies.append([]) + free_energies.append([]) + heat_capacities.append([]) + entropies.append([]) + stress = [] for output in phonon_outputs: # convert all units to eV, normalize per formula unit # check if imaginary modes if not output.has_imaginary_modes: - free_energy_eV=output.free_energies[itemp]*1.036*(10**(-5)) - free_energies[temp].append((output.total_dft_energy+free_energy_eV)*output.formula_units) - volume.append(output.volume_per_formula_unit*output.formula_units) - stress.append(output.stress) + print(type(output.total_dft_energy)) + electronic_energies[itemp].append(output.total_dft_energy * output.formula_units) + free_energies[itemp].append(output.free_energies[itemp] * output.formula_units) + heat_capacities[itemp].append(output.heat_capacities[itemp] * output.formula_units) + entropies[itemp].append(output.entropies[itemp] * output.formula_units) - fit_dict={"relax":{"energy": free_energies[temp],"volume":volume, "stress":stress}} - - fitjob = PostProcessEosEnergy().make(fit_dict) - fit_outputs[temp]={"fit": fitjob.output, "raw": fit_dict} - fit_jobs.append(fitjob) - - - return Response(replace=fit_jobs, output=fit_outputs) - - - # TODO: should return some output doc - # have to think about how it should look like - # need to check - -@job -def get_qha_results(fit_output): - qha_results={} - temps={} - min_vol = {} - min_free_energy = {} - for temp, fit in fit_output.items(): - - - for eos, result in fit["fit"]["relax"]["EOS"].items(): - if eos not in min_vol: - temps[eos]=[] - min_vol[eos] = [] - min_free_energy[eos] = [] - # to check if the fit was fine - if "v0" in result: - temps[eos].append(float(temp)) - min_vol[eos].append(result["v0"]) - min_free_energy[eos].append(result["e0"]) - - print(temps) - print(min_vol) - print(min_free_energy) - alpha={} - for eos, ts in temps.items(): - if len(ts) > 4: - # get thermal expansion - if eos not in alpha: - alpha[eos]=[0.0] - - # check possible implementations - # here: finite differences - for i in range(1, len(ts) - 1): - # compute by finite differences - dt = ts[i + 1] - ts[i - 1] - dv = min_vol[eos][i + 1] - min_vol[eos][i - 1] - alpha[eos].append(dv / dt / min_vol[eos][i]) - # get heat capacities - - - # Todo: add a typical qha plot for the final folder - # needs all eos results here as well - qha_results={} - for eos, ts in temps.items(): - qha_results[eos]={} - qha_results[eos]["temps"]=ts - qha_results[eos]["alpha"]=alpha[eos] - qha_results[eos]["min_vol"]=min_vol[eos] - qha_results[eos]["min_free_energy"]=min_free_energy[eos] - - print(qha_results) - return qha_results + volume.append(output.volume_per_formula_unit * output.formula_units) + stress.append(output.stress) + # put this into a schema and use this information there + # generate plots and save the data in a schema + qha = PhonopyQHA(volumes=np.array(volume), electronic_energies=np.array(electronic_energies), + temperatures=np.array(temperatures), free_energy=np.array(free_energies), + cv=np.array(heat_capacities), entropy=np.array(entropies)) + + qha.plot_helmholtz_volume().savefig("helmholtzvolume.eps") + # qha.plot_volume_temperature().show() + qha.plot_thermal_expansion().savefig("thermalexpansion.eps") + # plot = qha.plot_volume_expansion() + # if plot: + # plot.show() + # qha.plot_gibbs_temperature().show() + # qha.plot_bulk_modulus_temperature().show() + # qha.plot_heat_capacity_P_numerical().show() + # qha.plot_heat_capacity_P_polyfit().show() + # qha.plot_gruneisen_temperature().show() + print(qha.thermal_expansion) + + return qha.bulk_modulus_temperature # TODO: should return some output doc # have to think about how it should look like # need to check + +# @job +# def get_qha_results(fit_output): +# for key, item in fit_output.items(): +# for subkey in item: +# print(subkey) +# +# qha_results = {} +# temps = {} +# min_vol = {} +# min_free_energy = {} +# for temp, fit in fit_output.items(): +# for eos, result in fit["fit"]["relax"]["EOS"].items(): +# if eos not in min_vol: +# temps[eos] = [] +# min_vol[eos] = [] +# min_free_energy[eos] = [] +# # to check if the fit was fine +# if "v0" in result: +# temps[eos].append(float(temp)) +# min_vol[eos].append(result["v0"]) +# min_free_energy[eos].append(result["e0"]) +# +# print(temps) +# print(min_vol) +# print(min_free_energy) +# alpha = {} +# for eos, ts in temps.items(): +# if len(ts) > 4: +# # get thermal expansion +# if eos not in alpha: +# alpha[eos] = [0.0] +# +# # check possible implementations +# # here: finite differences +# for i in range(1, len(ts) - 1): +# # compute by finite differences +# dt = ts[i + 1] - ts[i - 1] +# dv = min_vol[eos][i + 1] - min_vol[eos][i - 1] +# alpha[eos].append(dv / dt / min_vol[eos][i]) # get heat capacities +# +# # Todo: add a typical qha plot for the final folder +# # needs all eos results here as well +# qha_results = {} +# for eos, ts in temps.items(): +# qha_results[eos] = {} +# qha_results[eos]["temps"] = ts +# qha_results[eos]["alpha"] = alpha[eos] +# qha_results[eos]["min_vol"] = min_vol[eos] +# qha_results[eos]["min_free_energy"] = min_free_energy[eos] +# +# print(qha_results) +# return qha_results diff --git a/src/atomate2/common/schemas/qha.py b/src/atomate2/common/schemas/qha.py new file mode 100644 index 0000000000..83d20f3a48 --- /dev/null +++ b/src/atomate2/common/schemas/qha.py @@ -0,0 +1,455 @@ +"""Schemas for phonon documents.""" + +import copy +import logging +from pathlib import Path +from typing import Optional, Union + +import numpy as np +from emmet.core.math import Matrix3D +from emmet.core.structure import StructureMetadata +from monty.json import MSONable +from phonopy import Phonopy +from phonopy.phonon.band_structure import get_band_qpoints_and_path_connections +from phonopy.structure.symmetry import symmetrize_borns_and_epsilon +from phonopy.units import VaspToTHz +from pydantic import BaseModel, Field +from pymatgen.core import Structure +from pymatgen.io.phonopy import ( + get_ph_bs_symm_line, + get_ph_dos, + get_phonopy_structure, + get_pmg_structure, +) +from pymatgen.io.vasp import Kpoints +from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine +from pymatgen.phonon.dos import PhononDos +from pymatgen.phonon.plotter import PhononBSPlotter, PhononDosPlotter +from pymatgen.symmetry.bandstructure import HighSymmKpath +from pymatgen.symmetry.kpath import KPathSeek +from typing_extensions import Self + +from atomate2.aims.utils.units import omegaToTHz + +logger = logging.getLogger(__name__) + + + +class PhononQhaDoc(StructureMetadata, extra="allow"): # type: ignore[call-arg] + """Collection of all data produced by the phonon workflow.""" + + structure: Optional[Structure] = Field( + None, description="Structure of Materials Project." + ) + + + free_energies: Optional[list[float]] = Field( + None, + description="vibrational part of the free energies in J/mol per " + "formula unit for temperatures in temperature_list", + ) + + heat_capacities: Optional[list[float]] = Field( + None, + description="heat capacities in J/K/mol per " + "formula unit for temperatures in temperature_list", + ) + + internal_energies: Optional[list[float]] = Field( + None, + description="internal energies in J/mol per " + "formula unit for temperatures in temperature_list", + ) + entropies: Optional[list[float]] = Field( + None, + description="entropies in J/(K*mol) per formula unit" + "for temperatures in temperature_list ", + ) + + temperatures: Optional[list[int]] = Field( + None, + description="temperatures at which the vibrational" + " part of the free energies" + " and other properties have been computed", + ) + + total_dft_energy: Optional[float] = Field("total DFT energy per formula unit in eV") + + stress: Optional[Matrix3D] = Field("The stress on the structure.") + + volume_per_formula_unit: Optional[float] = Field("volume per formula unit in Angstrom**3") + + formula_units: Optional[int] = Field("Formula units per cell") + + has_imaginary_modes: Optional[bool] = Field( + None, description="if true, structure has imaginary modes" + ) + + # needed, e.g. to compute Grueneisen parameter etc + force_constants: Optional[ForceConstants] = Field( + None, description="Force constants between every pair of atoms in the structure" + ) + + born: Optional[list[Matrix3D]] = Field( + None, + description="born charges as computed from phonopy. Only for symmetrically " + "different atoms", + ) + + epsilon_static: Optional[Matrix3D] = Field( + None, description="The high-frequency dielectric constant" + ) + + supercell_matrix: Matrix3D = Field("matrix describing the supercell") + primitive_matrix: Matrix3D = Field( + "matrix describing relationship to primitive cell" + ) + + code: str = Field("String describing the code for the computation") + + phonopy_settings: PhononComputationalSettings = Field( + "Field including settings for Phonopy" + ) + + thermal_displacement_data: Optional[ThermalDisplacementData] = Field( + "Includes all data of the computation of the thermal displacements" + ) + + jobdirs: Optional[PhononJobDirs] = Field( + "Field including all relevant job directories" + ) + + uuids: Optional[PhononUUIDs] = Field("Field including all relevant uuids") + + @classmethod + def from_forces_born( + cls, + structure: Structure, + supercell_matrix: np.array, + displacement: float, + sym_reduce: bool, + symprec: float, + use_symmetrized_structure: Union[str, None], + kpath_scheme: str, + code: str, + displacement_data: dict[str, list], + total_dft_energy: float, + epsilon_static: Matrix3D = None, + born: Matrix3D = None, + stress: Matrix3D = None, + **kwargs, + ) -> Self: + """Generate collection of phonon data. + + Parameters + ---------- + structure: Structure object + supercell_matrix: numpy array describing the supercell + displacement: float + size of displacement in angstrom + sym_reduce: bool + if True, phonopy will use symmetry + symprec: float + precision to determine kpaths, + primitive cells and symmetry in phonopy and pymatgen + use_symmetrized_structure: str + primitive, conventional or None + kpath_scheme: str + kpath scheme to generate phonon band structure + code: str + which code was used for computation + displacement_data: + output of the displacement data + total_dft_energy: float + total energy in eV per cell + epsilon_static: Matrix3D + The high-frequency dielectric constant + born: Matrix3D + born charges + **kwargs: + additional arguments + """ + factor = get_factor(code) + # This opens the opportunity to add support for other codes + # that are supported by phonopy + + cell = get_phonopy_structure(structure) + + if use_symmetrized_structure == "primitive": + primitive_matrix: Union[np.ndarray, str] = np.eye(3) + else: + primitive_matrix = "auto" + + # TARP: THIS IS BAD! Including for discussions sake + if cell.magnetic_moments is not None and primitive_matrix == "auto": + if np.any(cell.magnetic_moments != 0.0): + raise ValueError( + "For materials with magnetic moments, " + "use_symmetrized_structure must be 'primitive'" + ) + cell.magnetic_moments = None + + phonon = Phonopy( + cell, + supercell_matrix, + primitive_matrix=primitive_matrix, + factor=factor, + symprec=symprec, + is_symmetry=sym_reduce, + ) + phonon.generate_displacements(distance=displacement) + set_of_forces = [np.array(forces) for forces in displacement_data["forces"]] + + if born is not None and epsilon_static is not None: + if len(structure) == len(born): + borns, epsilon = symmetrize_borns_and_epsilon( + ucell=phonon.unitcell, + borns=np.array(born), + epsilon=np.array(epsilon_static), + symprec=symprec, + primitive_matrix=phonon.primitive_matrix, + supercell_matrix=phonon.supercell_matrix, + is_symmetry=kwargs.get("symmetrize_born", True), + ) + else: + raise ValueError( + "Number of born charges does not agree with number of atoms" + ) + if code == "vasp" and not np.all(np.isclose(borns, 0.0)): + phonon.nac_params = { + "born": borns, + "dielectric": epsilon, + "factor": 14.399652, + } + # Other codes could be added here + else: + borns = None + epsilon = None + + # Produces all force constants + phonon.produce_force_constants(forces=set_of_forces) + + # with phonopy.load("phonopy.yaml") the phonopy API can be used + phonon.save("phonopy.yaml") + + # get phonon band structure + kpath_dict, kpath_concrete = PhononBSDOSDoc.get_kpath( + structure=get_pmg_structure(phonon.primitive), + kpath_scheme=kpath_scheme, + symprec=symprec, + ) + + npoints_band = kwargs.get("npoints_band", 101) + qpoints, connections = get_band_qpoints_and_path_connections( + kpath_concrete, npoints=kwargs.get("npoints_band", 101) + ) + + # phonon band structures will always be computed + filename_band_yaml = "phonon_band_structure.yaml" + + # TODO: potentially add kwargs to avoid computation of eigenvectors + phonon.run_band_structure( + qpoints, + path_connections=connections, + with_eigenvectors=kwargs.get("band_structure_eigenvectors", False), + is_band_connection=kwargs.get("band_structure_eigenvectors", False), + ) + phonon.write_yaml_band_structure(filename=filename_band_yaml) + bs_symm_line = get_ph_bs_symm_line( + filename_band_yaml, labels_dict=kpath_dict, has_nac=born is not None + ) + new_plotter = PhononBSPlotter(bs=bs_symm_line) + new_plotter.save_plot( + filename=kwargs.get("filename_bs", "phonon_band_structure.pdf"), + units=kwargs.get("units", "THz"), + ) + + # will determine if imaginary modes are present in the structure + imaginary_modes = bs_symm_line.has_imaginary_freq( + tol=kwargs.get("tol_imaginary_modes", 1e-5) + ) + + # gets data for visualization on website - yaml is also enough + if kwargs.get("band_structure_eigenvectors"): + bs_symm_line.write_phononwebsite("phonon_website.json") + + # get phonon density of states + filename_dos_yaml = "phonon_dos.yaml" + + kpoint_density_dos = kwargs.get("kpoint_density_dos", 7_000) + kpoint = Kpoints.automatic_density( + structure=get_pmg_structure(phonon.primitive), + kppa=kpoint_density_dos, + force_gamma=True, + ) + phonon.run_mesh(kpoint.kpts[0]) + phonon.run_total_dos() + phonon.write_total_dos(filename=filename_dos_yaml) + dos = get_ph_dos(filename_dos_yaml) + new_plotter_dos = PhononDosPlotter() + new_plotter_dos.add_dos(label="total", dos=dos) + new_plotter_dos.save_plot( + filename=kwargs.get("filename_dos", "phonon_dos.pdf"), + units=kwargs.get("units", "THz"), + ) + + # compute vibrational part of free energies per formula unit + temperature_range = np.arange( + kwargs.get("tmin", 0), kwargs.get("tmax", 500), kwargs.get("tstep", 10) + ) + + free_energies = [ + dos.helmholtz_free_energy( + temp=temp, structure=get_pmg_structure(phonon.primitive) + ) + for temp in temperature_range + ] + + entropies = [ + dos.entropy(temp=temp, structure=get_pmg_structure(phonon.primitive)) + for temp in temperature_range + ] + + internal_energies = [ + dos.internal_energy( + temp=temp, structure=get_pmg_structure(phonon.primitive) + ) + for temp in temperature_range + ] + + heat_capacities = [ + dos.cv(temp=temp, structure=get_pmg_structure(phonon.primitive)) + for temp in temperature_range + ] + + # will compute thermal displacement matrices + # for the primitive cell (phonon.primitive!) + # only this is available in phonopy + if kwargs.get("create_thermal_displacements"): + phonon.run_mesh( + kpoint.kpts[0], with_eigenvectors=True, is_mesh_symmetry=False + ) + freq_min_thermal_displacements = kwargs.get( + "freq_min_thermal_displacements", 0.0 + ) + phonon.run_thermal_displacement_matrices( + t_min=kwargs.get("tmin_thermal_displacements", 0), + t_max=kwargs.get("tmax_thermal_displacements", 500), + t_step=kwargs.get("tstep_thermal_displacements", 100), + freq_min=freq_min_thermal_displacements, + ) + + temperature_range_thermal_displacements = np.arange( + kwargs.get("tmin_thermal_displacements", 0), + kwargs.get("tmax_thermal_displacements", 500), + kwargs.get("tstep_thermal_displacements", 100), + ) + for idx, temp in enumerate(temperature_range_thermal_displacements): + phonon.thermal_displacement_matrices.write_cif( + phonon.primitive, idx, filename=f"tdispmat_{temp}K.cif" + ) + _disp_mat = phonon._thermal_displacement_matrices + tdisp_mat = _disp_mat.thermal_displacement_matrices.tolist() + + tdisp_mat_cif = _disp_mat.thermal_displacement_matrices_cif.tolist() + + else: + tdisp_mat = None + tdisp_mat_cif = None + + formula_units = ( + structure.composition.num_atoms + / structure.composition.reduced_composition.num_atoms + ) + + total_dft_energy_per_formula_unit = ( + total_dft_energy / formula_units if total_dft_energy is not None else None + ) + + volume_per_formula_unit = ( + structure.volume / formula_units + ) + + + return cls.from_structure( + structure=structure, + meta_structure=structure, + phonon_bandstructure=bs_symm_line, + phonon_dos=dos, + free_energies=free_energies, + internal_energies=internal_energies, + heat_capacities=heat_capacities, + entropies=entropies, + temperatures=temperature_range.tolist(), + total_dft_energy=total_dft_energy_per_formula_unit, + volume_per_formula_unit=volume_per_formula_unit, + formula_units=formula_units, + has_imaginary_modes=imaginary_modes, + force_constants={"force_constants": phonon.force_constants.tolist()} + if kwargs["store_force_constants"] + else None, + born=borns.tolist() if borns is not None else None, + stress=stress if stress is not None else None, + epsilon_static=epsilon.tolist() if epsilon is not None else None, + supercell_matrix=phonon.supercell_matrix.tolist(), + primitive_matrix=phonon.primitive_matrix.tolist(), + code=code, + thermal_displacement_data={ + "temperatures_thermal_displacements": temperature_range_thermal_displacements.tolist(), # noqa: E501 + "thermal_displacement_matrix_cif": tdisp_mat_cif, + "thermal_displacement_matrix": tdisp_mat, + "freq_min_thermal_displacements": freq_min_thermal_displacements, + } + if kwargs.get("create_thermal_displacements") + else None, + jobdirs={ + "displacements_job_dirs": displacement_data["dirs"], + "static_run_job_dir": kwargs["static_run_job_dir"], + "born_run_job_dir": kwargs["born_run_job_dir"], + "optimization_run_job_dir": kwargs["optimization_run_job_dir"], + "taskdoc_run_job_dir": str(Path.cwd()), + }, + uuids={ + "displacements_uuids": displacement_data["uuids"], + "born_run_uuid": kwargs["born_run_uuid"], + "optimization_run_uuid": kwargs["optimization_run_uuid"], + "static_run_uuid": kwargs["static_run_uuid"], + }, + phonopy_settings={ + "npoints_band": npoints_band, + "kpath_scheme": kpath_scheme, + "kpoint_density_dos": kpoint_density_dos, + }, + ) + + @staticmethod + def get_kpath( + structure: Structure, kpath_scheme: str, symprec: float, **kpath_kwargs + ) -> tuple: + """Get high-symmetry points in k-space in phonopy format. + + Parameters + ---------- + structure: Structure Object + kpath_scheme: str + string describing kpath + symprec: float + precision for symmetry determination + **kpath_kwargs: + additional parameters that can be passed to this method as a dict + """ + if kpath_scheme in ("setyawan_curtarolo", "latimer_munro", "hinuma"): + high_symm_kpath = HighSymmKpath( + structure, path_type=kpath_scheme, symprec=symprec, **kpath_kwargs + ) + kpath = high_symm_kpath.kpath + elif kpath_scheme == "seekpath": + high_symm_kpath = KPathSeek(structure, symprec=symprec, **kpath_kwargs) + kpath = high_symm_kpath._kpath + + path = copy.deepcopy(kpath["path"]) + + for set_idx, label_set in enumerate(kpath["path"]): + for lbl_idx, label in enumerate(label_set): + path[set_idx][lbl_idx] = kpath["kpoints"][label] + return kpath["kpoints"], path diff --git a/tests/common/schemas/test_qha.py b/tests/common/schemas/test_qha.py new file mode 100644 index 0000000000..c7f7dc8427 --- /dev/null +++ b/tests/common/schemas/test_qha.py @@ -0,0 +1,71 @@ +import yaml +from jobflow import run_locally +from yaml import CLoader as Loader + +from atomate2.common.jobs.phonons import PhononBSDOSDoc +from atomate2.common.jobs.qha import analyze_free_energy + + +def test_analyze_free_energy(clean_dir, test_dir): + # The following code and the test files have been adapted from Phonopy + # Copyright (C) 2015 Atsushi Togo + # All rights reserved. + # + # This file is part of phonopy. + # + # Redistribution and use in source and binary forms, with or without + # modification, are permitted provided that the following conditions + # are met: + # + # * Redistributions of source code must retain the above copyright + # notice, this list of conditions and the following disclaimer. + # + # * Redistributions in binary form must reproduce the above copyright + # notice, this list of conditions and the following disclaimer in + # the documentation and/or other materials provided with the + # distribution. + # + # * Neither the name of the phonopy project nor the names of its + # contributors may be used to endorse or promote products derived + # from this software without specific prior written permission. + # + # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS + # "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT + # LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS + # FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE + # COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, + # INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, + # BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; + # LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER + # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT + # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN + # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE + # POSSIBILITY OF SUCH DAMAGE. + + volumes = [] + energies = [] + for line in open(f"{test_dir}/forcefields/qha/e-v.dat"): + v, e = line.split() + volumes.append(float(v)) + energies.append(float(e)) + + phonon_docs = [] + for index, energy, volume in zip(range(-5, 6), energies, volumes): + filename = f"{test_dir}/forcefields/qha/thermal_properties.yaml-{str(index)}" + thermal_properties = yaml.load(open(filename), Loader=Loader)["thermal_properties"] + temperatures = [v["temperature"] for v in thermal_properties] + cv = [v["heat_capacity"] for v in thermal_properties] + entropy = [v["entropy"] for v in thermal_properties] + fe = [v["free_energy"] for v in thermal_properties] + + phonon_docs.append( + PhononBSDOSDoc(free_energies=fe, heat_capacities=cv, entropies=entropy, temperatures=temperatures, + total_dft_energy=energy, volume_per_formula_unit=volume, formula_units=1)) + + job = analyze_free_energy(phonon_docs) + + responses=run_locally(job) + print(responses) + result = responses[job.uuid][1].output + assert result == False + #assert isinstance(result, QHADoc) diff --git a/tests/test_data/forcefields/qha/e-v.dat b/tests/test_data/forcefields/qha/e-v.dat new file mode 100644 index 0000000000..934554b02d --- /dev/null +++ b/tests/test_data/forcefields/qha/e-v.dat @@ -0,0 +1,11 @@ +56.510000 -14.520054 +58.310000 -14.690050 +60.150000 -14.814970 +62.030000 -14.900046 +63.950000 -14.948899 +65.910000 -14.965635 +67.900000 -14.953469 +69.940000 -14.915345 +72.020000 -14.854150 +74.140000 -14.772407 +76.290000 -14.672339 diff --git a/tests/test_data/forcefields/qha/thermal_properties.yaml--1 b/tests/test_data/forcefields/qha/thermal_properties.yaml--1 new file mode 100644 index 0000000000..24e2d9087b --- /dev/null +++ b/tests/test_data/forcefields/qha/thermal_properties.yaml--1 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 15.7603709 +high_T_entropy: 365.0134418 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 15.7603709 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 15.7603709 + entropy: 0.0001903 + heat_capacity: 0.0006589 + +- temperature: 4.0000000 + free_energy: 15.7603693 + entropy: 0.0017261 + heat_capacity: 0.0052693 + +- temperature: 6.0000000 + free_energy: 15.7603622 + entropy: 0.0059012 + heat_capacity: 0.0178103 + +- temperature: 8.0000000 + free_energy: 15.7603430 + entropy: 0.0140454 + heat_capacity: 0.0423065 + +- temperature: 10.0000000 + free_energy: 15.7603025 + entropy: 0.0275103 + heat_capacity: 0.0829250 + +- temperature: 12.0000000 + free_energy: 15.7602285 + entropy: 0.0476905 + heat_capacity: 0.1441218 + +- temperature: 14.0000000 + free_energy: 15.7601062 + entropy: 0.0760614 + heat_capacity: 0.2309269 + +- temperature: 16.0000000 + free_energy: 15.7599177 + entropy: 0.1142390 + heat_capacity: 0.3493541 + +- temperature: 18.0000000 + free_energy: 15.7596415 + entropy: 0.1640516 + heat_capacity: 0.5067459 + +- temperature: 20.0000000 + free_energy: 15.7592524 + entropy: 0.2275949 + heat_capacity: 0.7117749 + +- temperature: 22.0000000 + free_energy: 15.7587204 + entropy: 0.3072389 + heat_capacity: 0.9739841 + +- temperature: 24.0000000 + free_energy: 15.7580110 + entropy: 0.4055750 + heat_capacity: 1.3029894 + +- temperature: 26.0000000 + free_energy: 15.7570839 + entropy: 0.5253159 + heat_capacity: 1.7075893 + +- temperature: 28.0000000 + free_energy: 15.7558936 + entropy: 0.6691699 + heat_capacity: 2.1950055 + +- temperature: 30.0000000 + free_energy: 15.7543894 + entropy: 0.8397136 + heat_capacity: 2.7703828 + +- temperature: 32.0000000 + free_energy: 15.7525154 + entropy: 1.0392842 + heat_capacity: 3.4365746 + +- temperature: 34.0000000 + free_energy: 15.7502115 + entropy: 1.2698979 + heat_capacity: 4.1941734 + +- temperature: 36.0000000 + free_energy: 15.7474140 + entropy: 1.5331995 + heat_capacity: 5.0417159 + +- temperature: 38.0000000 + free_energy: 15.7440561 + entropy: 1.8304389 + heat_capacity: 5.9759903 + +- temperature: 40.0000000 + free_energy: 15.7400691 + entropy: 2.1624718 + heat_capacity: 6.9923846 + +- temperature: 42.0000000 + free_energy: 15.7353827 + entropy: 2.5297765 + heat_capacity: 8.0852336 + +- temperature: 44.0000000 + free_energy: 15.7299263 + entropy: 2.9324826 + heat_capacity: 9.2481388 + +- temperature: 46.0000000 + free_energy: 15.7236293 + entropy: 3.3704070 + heat_capacity: 10.4742454 + +- temperature: 48.0000000 + free_energy: 15.7164215 + entropy: 3.8430925 + heat_capacity: 11.7564748 + +- temperature: 50.0000000 + free_energy: 15.7082342 + entropy: 4.3498475 + heat_capacity: 13.0877110 + +- temperature: 52.0000000 + free_energy: 15.6990000 + entropy: 4.8897845 + heat_capacity: 14.4609464 + +- temperature: 54.0000000 + free_energy: 15.6886536 + entropy: 5.4618554 + heat_capacity: 15.8693925 + +- temperature: 56.0000000 + free_energy: 15.6771320 + entropy: 6.0648851 + heat_capacity: 17.3065600 + +- temperature: 58.0000000 + free_energy: 15.6643743 + entropy: 6.6976002 + heat_capacity: 18.7663148 + +- temperature: 60.0000000 + free_energy: 15.6503227 + entropy: 7.3586557 + heat_capacity: 20.2429145 + +- temperature: 62.0000000 + free_energy: 15.6349217 + entropy: 8.0466569 + heat_capacity: 21.7310290 + +- temperature: 64.0000000 + free_energy: 15.6181190 + entropy: 8.7601796 + heat_capacity: 23.2257491 + +- temperature: 66.0000000 + free_energy: 15.5998649 + entropy: 9.4977864 + heat_capacity: 24.7225857 + +- temperature: 68.0000000 + free_energy: 15.5801128 + entropy: 10.2580406 + heat_capacity: 26.2174617 + +- temperature: 70.0000000 + free_energy: 15.5588186 + entropy: 11.0395184 + heat_capacity: 27.7066992 + +- temperature: 72.0000000 + free_energy: 15.5359415 + entropy: 11.8408178 + heat_capacity: 29.1870024 + +- temperature: 74.0000000 + free_energy: 15.5114431 + entropy: 12.6605669 + heat_capacity: 30.6554382 + +- temperature: 76.0000000 + free_energy: 15.4852878 + entropy: 13.4974298 + heat_capacity: 32.1094149 + +- temperature: 78.0000000 + free_energy: 15.4574428 + entropy: 14.3501117 + heat_capacity: 33.5466602 + +- temperature: 80.0000000 + free_energy: 15.4278777 + entropy: 15.2173623 + heat_capacity: 34.9651989 + +- temperature: 82.0000000 + free_energy: 15.3965644 + entropy: 16.0979787 + heat_capacity: 36.3633299 + +- temperature: 84.0000000 + free_energy: 15.3634776 + entropy: 16.9908070 + heat_capacity: 37.7396052 + +- temperature: 86.0000000 + free_energy: 15.3285938 + entropy: 17.8947433 + heat_capacity: 39.0928078 + +- temperature: 88.0000000 + free_energy: 15.2918919 + entropy: 18.8087345 + heat_capacity: 40.4219315 + +- temperature: 90.0000000 + free_energy: 15.2533528 + entropy: 19.7317780 + heat_capacity: 41.7261617 + +- temperature: 92.0000000 + free_energy: 15.2129594 + entropy: 20.6629214 + heat_capacity: 43.0048568 + +- temperature: 94.0000000 + free_energy: 15.1706964 + entropy: 21.6012615 + heat_capacity: 44.2575308 + +- temperature: 96.0000000 + free_energy: 15.1265501 + entropy: 22.5459436 + heat_capacity: 45.4838378 + +- temperature: 98.0000000 + free_energy: 15.0805089 + entropy: 23.4961599 + heat_capacity: 46.6835563 + +- temperature: 100.0000000 + free_energy: 15.0325623 + entropy: 24.4511483 + heat_capacity: 47.8565759 + +- temperature: 102.0000000 + free_energy: 14.9827016 + entropy: 25.4101907 + heat_capacity: 49.0028844 + +- temperature: 104.0000000 + free_energy: 14.9309193 + entropy: 26.3726117 + heat_capacity: 50.1225560 + +- temperature: 106.0000000 + free_energy: 14.8772093 + entropy: 27.3377764 + heat_capacity: 51.2157409 + +- temperature: 108.0000000 + free_energy: 14.8215668 + entropy: 28.3050889 + heat_capacity: 52.2826551 + +- temperature: 110.0000000 + free_energy: 14.7639879 + entropy: 29.2739909 + heat_capacity: 53.3235721 + +- temperature: 112.0000000 + free_energy: 14.7044701 + entropy: 30.2439594 + heat_capacity: 54.3388144 + +- temperature: 114.0000000 + free_energy: 14.6430117 + entropy: 31.2145053 + heat_capacity: 55.3287465 + +- temperature: 116.0000000 + free_energy: 14.5796120 + entropy: 32.1851718 + heat_capacity: 56.2937684 + +- temperature: 118.0000000 + free_energy: 14.5142712 + entropy: 33.1555325 + heat_capacity: 57.2343096 + +- temperature: 120.0000000 + free_energy: 14.4469903 + entropy: 34.1251901 + heat_capacity: 58.1508240 + +- temperature: 122.0000000 + free_energy: 14.3777712 + entropy: 35.0937744 + heat_capacity: 59.0437851 + +- temperature: 124.0000000 + free_energy: 14.3066162 + entropy: 36.0609413 + heat_capacity: 59.9136819 + +- temperature: 126.0000000 + free_energy: 14.2335286 + entropy: 37.0263712 + heat_capacity: 60.7610151 + +- temperature: 128.0000000 + free_energy: 14.1585121 + entropy: 37.9897673 + heat_capacity: 61.5862939 + +- temperature: 130.0000000 + free_energy: 14.0815710 + entropy: 38.9508547 + heat_capacity: 62.3900332 + +- temperature: 132.0000000 + free_energy: 14.0027103 + entropy: 39.9093791 + heat_capacity: 63.1727509 + +- temperature: 134.0000000 + free_energy: 13.9219354 + entropy: 40.8651052 + heat_capacity: 63.9349655 + +- temperature: 136.0000000 + free_energy: 13.8392519 + entropy: 41.8178161 + heat_capacity: 64.6771947 + +- temperature: 138.0000000 + free_energy: 13.7546663 + entropy: 42.7673117 + heat_capacity: 65.3999533 + +- temperature: 140.0000000 + free_energy: 13.6681850 + entropy: 43.7134081 + heat_capacity: 66.1037516 + +- temperature: 142.0000000 + free_energy: 13.5798150 + entropy: 44.6559364 + heat_capacity: 66.7890947 + +- temperature: 144.0000000 + free_energy: 13.4895637 + entropy: 45.5947417 + heat_capacity: 67.4564809 + +- temperature: 146.0000000 + free_energy: 13.3974386 + entropy: 46.5296825 + heat_capacity: 68.1064013 + +- temperature: 148.0000000 + free_energy: 13.3034476 + entropy: 47.4606295 + heat_capacity: 68.7393383 + +- temperature: 150.0000000 + free_energy: 13.2075988 + entropy: 48.3874651 + heat_capacity: 69.3557659 + +- temperature: 152.0000000 + free_energy: 13.1099006 + entropy: 49.3100827 + heat_capacity: 69.9561486 + +- temperature: 154.0000000 + free_energy: 13.0103614 + entropy: 50.2283859 + heat_capacity: 70.5409409 + +- temperature: 156.0000000 + free_energy: 12.9089900 + entropy: 51.1422875 + heat_capacity: 71.1105876 + +- temperature: 158.0000000 + free_energy: 12.8057952 + entropy: 52.0517097 + heat_capacity: 71.6655228 + +- temperature: 160.0000000 + free_energy: 12.7007862 + entropy: 52.9565827 + heat_capacity: 72.2061706 + +- temperature: 162.0000000 + free_energy: 12.5939720 + entropy: 53.8568446 + heat_capacity: 72.7329440 + +- temperature: 164.0000000 + free_energy: 12.4853619 + entropy: 54.7524408 + heat_capacity: 73.2462458 + +- temperature: 166.0000000 + free_energy: 12.3749653 + entropy: 55.6433235 + heat_capacity: 73.7464680 + +- temperature: 168.0000000 + free_energy: 12.2627918 + entropy: 56.5294513 + heat_capacity: 74.2339919 + +- temperature: 170.0000000 + free_energy: 12.1488507 + entropy: 57.4107886 + heat_capacity: 74.7091886 + +- temperature: 172.0000000 + free_energy: 12.0331518 + entropy: 58.2873054 + heat_capacity: 75.1724184 + +- temperature: 174.0000000 + free_energy: 11.9157047 + entropy: 59.1589769 + heat_capacity: 75.6240316 + +- temperature: 176.0000000 + free_energy: 11.7965192 + entropy: 60.0257830 + heat_capacity: 76.0643682 + +- temperature: 178.0000000 + free_energy: 11.6756049 + entropy: 60.8877081 + heat_capacity: 76.4937586 + +- temperature: 180.0000000 + free_energy: 11.5529716 + entropy: 61.7447407 + heat_capacity: 76.9125228 + +- temperature: 182.0000000 + free_energy: 11.4286292 + entropy: 62.5968733 + heat_capacity: 77.3209718 + +- temperature: 184.0000000 + free_energy: 11.3025874 + entropy: 63.4441020 + heat_capacity: 77.7194069 + +- temperature: 186.0000000 + free_energy: 11.1748560 + entropy: 64.2864260 + heat_capacity: 78.1081204 + +- temperature: 188.0000000 + free_energy: 11.0454449 + entropy: 65.1238478 + heat_capacity: 78.4873954 + +- temperature: 190.0000000 + free_energy: 10.9143639 + entropy: 65.9563728 + heat_capacity: 78.8575066 + +- temperature: 192.0000000 + free_energy: 10.7816227 + entropy: 66.7840089 + heat_capacity: 79.2187199 + +- temperature: 194.0000000 + free_energy: 10.6472311 + entropy: 67.6067667 + heat_capacity: 79.5712932 + +- temperature: 196.0000000 + free_energy: 10.5111989 + entropy: 68.4246588 + heat_capacity: 79.9154761 + +- temperature: 198.0000000 + free_energy: 10.3735357 + entropy: 69.2377001 + heat_capacity: 80.2515105 + +- temperature: 200.0000000 + free_energy: 10.2342513 + entropy: 70.0459073 + heat_capacity: 80.5796307 + +- temperature: 202.0000000 + free_energy: 10.0933553 + entropy: 70.8492991 + heat_capacity: 80.9000636 + +- temperature: 204.0000000 + free_energy: 9.9508573 + entropy: 71.6478958 + heat_capacity: 81.2130290 + +- temperature: 206.0000000 + free_energy: 9.8067669 + entropy: 72.4417190 + heat_capacity: 81.5187396 + +- temperature: 208.0000000 + free_energy: 9.6610936 + entropy: 73.2307919 + heat_capacity: 81.8174015 + +- temperature: 210.0000000 + free_energy: 9.5138469 + entropy: 74.0151389 + heat_capacity: 82.1092142 + +- temperature: 212.0000000 + free_energy: 9.3650362 + entropy: 74.7947856 + heat_capacity: 82.3943710 + +- temperature: 214.0000000 + free_energy: 9.2146708 + entropy: 75.5697587 + heat_capacity: 82.6730590 + +- temperature: 216.0000000 + free_energy: 9.0627602 + entropy: 76.3400858 + heat_capacity: 82.9454594 + +- temperature: 218.0000000 + free_energy: 8.9093136 + entropy: 77.1057954 + heat_capacity: 83.2117476 + +- temperature: 220.0000000 + free_energy: 8.7543401 + entropy: 77.8669167 + heat_capacity: 83.4720935 + +- temperature: 222.0000000 + free_energy: 8.5978490 + entropy: 78.6234799 + heat_capacity: 83.7266617 + +- temperature: 224.0000000 + free_energy: 8.4398492 + entropy: 79.3755156 + heat_capacity: 83.9756115 + +- temperature: 226.0000000 + free_energy: 8.2803499 + entropy: 80.1230549 + heat_capacity: 84.2190972 + +- temperature: 228.0000000 + free_energy: 8.1193600 + entropy: 80.8661297 + heat_capacity: 84.4572683 + +- temperature: 230.0000000 + free_energy: 7.9568883 + entropy: 81.6047722 + heat_capacity: 84.6902697 + +- temperature: 232.0000000 + free_energy: 7.7929438 + entropy: 82.3390149 + heat_capacity: 84.9182414 + +- temperature: 234.0000000 + free_energy: 7.6275352 + entropy: 83.0688908 + heat_capacity: 85.1413195 + +- temperature: 236.0000000 + free_energy: 7.4606711 + entropy: 83.7944332 + heat_capacity: 85.3596355 + +- temperature: 238.0000000 + free_energy: 7.2923603 + entropy: 84.5156755 + heat_capacity: 85.5733169 + +- temperature: 240.0000000 + free_energy: 7.1226113 + entropy: 85.2326515 + heat_capacity: 85.7824873 + +- temperature: 242.0000000 + free_energy: 6.9514325 + entropy: 85.9453949 + heat_capacity: 85.9872664 + +- temperature: 244.0000000 + free_energy: 6.7788325 + entropy: 86.6539399 + heat_capacity: 86.1877703 + +- temperature: 246.0000000 + free_energy: 6.6048195 + entropy: 87.3583206 + heat_capacity: 86.3841115 + +- temperature: 248.0000000 + free_energy: 6.4294020 + entropy: 88.0585710 + heat_capacity: 86.5763989 + +- temperature: 250.0000000 + free_energy: 6.2525880 + entropy: 88.7547255 + heat_capacity: 86.7647382 + +- temperature: 252.0000000 + free_energy: 6.0743858 + entropy: 89.4468183 + heat_capacity: 86.9492319 + +- temperature: 254.0000000 + free_energy: 5.8948034 + entropy: 90.1348835 + heat_capacity: 87.1299793 + +- temperature: 256.0000000 + free_energy: 5.7138489 + entropy: 90.8189553 + heat_capacity: 87.3070767 + +- temperature: 258.0000000 + free_energy: 5.5315302 + entropy: 91.4990679 + heat_capacity: 87.4806175 + +- temperature: 260.0000000 + free_energy: 5.3478552 + entropy: 92.1752553 + heat_capacity: 87.6506924 + +- temperature: 262.0000000 + free_energy: 5.1628318 + entropy: 92.8475514 + heat_capacity: 87.8173891 + +- temperature: 264.0000000 + free_energy: 4.9764676 + entropy: 93.5159900 + heat_capacity: 87.9807930 + +- temperature: 266.0000000 + free_energy: 4.7887704 + entropy: 94.1806049 + heat_capacity: 88.1409868 + +- temperature: 268.0000000 + free_energy: 4.5997477 + entropy: 94.8414296 + heat_capacity: 88.2980506 + +- temperature: 270.0000000 + free_energy: 4.4094072 + entropy: 95.4984974 + heat_capacity: 88.4520624 + +- temperature: 272.0000000 + free_energy: 4.2177562 + entropy: 96.1518415 + heat_capacity: 88.6030977 + +- temperature: 274.0000000 + free_energy: 4.0248023 + entropy: 96.8014951 + heat_capacity: 88.7512299 + +- temperature: 276.0000000 + free_energy: 3.8305527 + entropy: 97.4474908 + heat_capacity: 88.8965302 + +- temperature: 278.0000000 + free_energy: 3.6350147 + entropy: 98.0898614 + heat_capacity: 89.0390677 + +- temperature: 280.0000000 + free_energy: 3.4381956 + entropy: 98.7286393 + heat_capacity: 89.1789096 + +- temperature: 282.0000000 + free_energy: 3.2401025 + entropy: 99.3638565 + heat_capacity: 89.3161210 + +- temperature: 284.0000000 + free_energy: 3.0407425 + entropy: 99.9955452 + heat_capacity: 89.4507653 + +- temperature: 286.0000000 + free_energy: 2.8401227 + entropy: 100.6237370 + heat_capacity: 89.5829039 + +- temperature: 288.0000000 + free_energy: 2.6382499 + entropy: 101.2484634 + heat_capacity: 89.7125966 + +- temperature: 290.0000000 + free_energy: 2.4351311 + entropy: 101.8697557 + heat_capacity: 89.8399013 + +- temperature: 292.0000000 + free_energy: 2.2307732 + entropy: 102.4876447 + heat_capacity: 89.9648746 + +- temperature: 294.0000000 + free_energy: 2.0251828 + entropy: 103.1021614 + heat_capacity: 90.0875711 + +- temperature: 296.0000000 + free_energy: 1.8183667 + entropy: 103.7133361 + heat_capacity: 90.2080441 + +- temperature: 298.0000000 + free_energy: 1.6103317 + entropy: 104.3211991 + heat_capacity: 90.3263454 + +- temperature: 300.0000000 + free_energy: 1.4010841 + entropy: 104.9257802 + heat_capacity: 90.4425253 + +- temperature: 302.0000000 + free_energy: 1.1906307 + entropy: 105.5271092 + heat_capacity: 90.5566326 + +- temperature: 304.0000000 + free_energy: 0.9789778 + entropy: 106.1252156 + heat_capacity: 90.6687150 + +- temperature: 306.0000000 + free_energy: 0.7661320 + entropy: 106.7201283 + heat_capacity: 90.7788188 + +- temperature: 308.0000000 + free_energy: 0.5520994 + entropy: 107.3118764 + heat_capacity: 90.8869888 + +- temperature: 310.0000000 + free_energy: 0.3368866 + entropy: 107.9004883 + heat_capacity: 90.9932688 + +- temperature: 312.0000000 + free_energy: 0.1204996 + entropy: 108.4859925 + heat_capacity: 91.0977015 + +- temperature: 314.0000000 + free_energy: -0.0970554 + entropy: 109.0684169 + heat_capacity: 91.2003281 + +- temperature: 316.0000000 + free_energy: -0.3157721 + entropy: 109.6477893 + heat_capacity: 91.3011891 + +- temperature: 318.0000000 + free_energy: -0.5356445 + entropy: 110.2241372 + heat_capacity: 91.4003235 + +- temperature: 320.0000000 + free_energy: -0.7566666 + entropy: 110.7974879 + heat_capacity: 91.4977696 + +- temperature: 322.0000000 + free_energy: -0.9788325 + entropy: 111.3678683 + heat_capacity: 91.5935644 + +- temperature: 324.0000000 + free_energy: -1.2021361 + entropy: 111.9353050 + heat_capacity: 91.6877442 + +- temperature: 326.0000000 + free_energy: -1.4265718 + entropy: 112.4998245 + heat_capacity: 91.7803441 + +- temperature: 328.0000000 + free_energy: -1.6521335 + entropy: 113.0614529 + heat_capacity: 91.8713984 + +- temperature: 330.0000000 + free_energy: -1.8788157 + entropy: 113.6202160 + heat_capacity: 91.9609405 + +- temperature: 332.0000000 + free_energy: -2.1066125 + entropy: 114.1761394 + heat_capacity: 92.0490028 + +- temperature: 334.0000000 + free_energy: -2.3355183 + entropy: 114.7292485 + heat_capacity: 92.1356170 + +- temperature: 336.0000000 + free_energy: -2.5655276 + entropy: 115.2795683 + heat_capacity: 92.2208140 + +- temperature: 338.0000000 + free_energy: -2.7966348 + entropy: 115.8271236 + heat_capacity: 92.3046238 + +- temperature: 340.0000000 + free_energy: -3.0288343 + entropy: 116.3719388 + heat_capacity: 92.3870757 + +- temperature: 342.0000000 + free_energy: -3.2621207 + entropy: 116.9140384 + heat_capacity: 92.4681981 + +- temperature: 344.0000000 + free_energy: -3.4964886 + entropy: 117.4534462 + heat_capacity: 92.5480189 + +- temperature: 346.0000000 + free_energy: -3.7319327 + entropy: 117.9901860 + heat_capacity: 92.6265652 + +- temperature: 348.0000000 + free_energy: -3.9684476 + entropy: 118.5242813 + heat_capacity: 92.7038633 + +- temperature: 350.0000000 + free_energy: -4.2060281 + entropy: 119.0557553 + heat_capacity: 92.7799390 + +- temperature: 352.0000000 + free_energy: -4.4446689 + entropy: 119.5846311 + heat_capacity: 92.8548174 + +- temperature: 354.0000000 + free_energy: -4.6843649 + entropy: 120.1109313 + heat_capacity: 92.9285230 + +- temperature: 356.0000000 + free_energy: -4.9251109 + entropy: 120.6346783 + heat_capacity: 93.0010796 + +- temperature: 358.0000000 + free_energy: -5.1669019 + entropy: 121.1558946 + heat_capacity: 93.0725105 + +- temperature: 360.0000000 + free_energy: -5.4097328 + entropy: 121.6746020 + heat_capacity: 93.1428384 + +- temperature: 362.0000000 + free_energy: -5.6535987 + entropy: 122.1908222 + heat_capacity: 93.2120854 + +- temperature: 364.0000000 + free_energy: -5.8984945 + entropy: 122.7045769 + heat_capacity: 93.2802732 + +- temperature: 366.0000000 + free_energy: -6.1444154 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b/tests/test_data/forcefields/qha/thermal_properties.yaml--2 new file mode 100644 index 0000000000..c039bb0430 --- /dev/null +++ b/tests/test_data/forcefields/qha/thermal_properties.yaml--2 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 16.7316974 +high_T_entropy: 358.9206036 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 16.7316974 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 16.7316973 + entropy: 0.0001424 + heat_capacity: 0.0005154 + +- temperature: 4.0000000 + free_energy: 16.7316961 + entropy: 0.0013486 + heat_capacity: 0.0041409 + +- temperature: 6.0000000 + free_energy: 16.7316906 + entropy: 0.0046325 + heat_capacity: 0.0140175 + +- temperature: 8.0000000 + free_energy: 16.7316755 + entropy: 0.0110479 + heat_capacity: 0.0333499 + +- temperature: 10.0000000 + free_energy: 16.7316436 + entropy: 0.0216716 + heat_capacity: 0.0654768 + +- temperature: 12.0000000 + free_energy: 16.7315853 + entropy: 0.0376186 + heat_capacity: 0.1139652 + +- temperature: 14.0000000 + free_energy: 16.7314888 + entropy: 0.0600660 + heat_capacity: 0.1827884 + +- temperature: 16.0000000 + free_energy: 16.7313398 + entropy: 0.0902914 + heat_capacity: 0.2766037 + +- temperature: 18.0000000 + free_energy: 16.7311215 + entropy: 0.1297241 + heat_capacity: 0.4010514 + +- temperature: 20.0000000 + free_energy: 16.7308137 + entropy: 0.1799945 + heat_capacity: 0.5628913 + +- temperature: 22.0000000 + free_energy: 16.7303930 + entropy: 0.2429587 + heat_capacity: 0.7698318 + +- temperature: 24.0000000 + free_energy: 16.7298320 + entropy: 0.3206840 + heat_capacity: 1.0300557 + +- temperature: 26.0000000 + free_energy: 16.7290990 + entropy: 0.4153943 + heat_capacity: 1.3515745 + +- temperature: 28.0000000 + free_energy: 16.7281576 + entropy: 0.5293869 + heat_capacity: 1.7415769 + +- temperature: 30.0000000 + free_energy: 16.7269670 + entropy: 0.6649357 + heat_capacity: 2.2059051 + +- temperature: 32.0000000 + free_energy: 16.7254820 + entropy: 0.8241992 + heat_capacity: 2.7487215 + +- temperature: 34.0000000 + free_energy: 16.7236531 + entropy: 1.0091414 + heat_capacity: 3.3723741 + +- temperature: 36.0000000 + free_energy: 16.7214272 + entropy: 1.2214724 + heat_capacity: 4.0774280 + +- temperature: 38.0000000 + free_energy: 16.7187480 + entropy: 1.4626108 + heat_capacity: 4.8628173 + +- temperature: 40.0000000 + free_energy: 16.7155568 + entropy: 1.7336651 + heat_capacity: 5.7260677 + +- temperature: 42.0000000 + free_energy: 16.7117929 + entropy: 2.0354317 + heat_capacity: 6.6635520 + +- temperature: 44.0000000 + free_energy: 16.7073943 + entropy: 2.3684054 + heat_capacity: 7.6707482 + +- temperature: 46.0000000 + free_energy: 16.7022983 + entropy: 2.7327985 + heat_capacity: 8.7424815 + +- temperature: 48.0000000 + free_energy: 16.6964422 + entropy: 3.1285660 + heat_capacity: 9.8731401 + +- temperature: 50.0000000 + free_energy: 16.6897633 + entropy: 3.5554334 + heat_capacity: 11.0568593 + +- temperature: 52.0000000 + free_energy: 16.6822000 + entropy: 4.0129261 + heat_capacity: 12.2876746 + +- temperature: 54.0000000 + free_energy: 16.6736916 + entropy: 4.5003981 + heat_capacity: 13.5596452 + +- temperature: 56.0000000 + free_energy: 16.6641789 + entropy: 5.0170597 + heat_capacity: 14.8669502 + +- temperature: 58.0000000 + free_energy: 16.6536045 + entropy: 5.5620033 + heat_capacity: 16.2039629 + +- temperature: 60.0000000 + free_energy: 16.6419127 + entropy: 6.1342269 + heat_capacity: 17.5653047 + +- temperature: 62.0000000 + free_energy: 16.6290501 + entropy: 6.7326550 + heat_capacity: 18.9458838 + +- temperature: 64.0000000 + free_energy: 16.6149654 + entropy: 7.3561580 + heat_capacity: 20.3409201 + +- temperature: 66.0000000 + free_energy: 16.5996096 + entropy: 8.0035685 + heat_capacity: 21.7459599 + +- temperature: 68.0000000 + 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b/tests/test_data/forcefields/qha/thermal_properties.yaml--3 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 17.7138414 +high_T_entropy: 353.1350245 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 17.7138414 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 17.7138414 + entropy: 0.0001086 + heat_capacity: 0.0004115 + +- temperature: 4.0000000 + free_energy: 17.7138404 + entropy: 0.0010776 + heat_capacity: 0.0033266 + +- temperature: 6.0000000 + free_energy: 17.7138360 + entropy: 0.0037165 + heat_capacity: 0.0112670 + +- temperature: 8.0000000 + free_energy: 17.7138239 + entropy: 0.0088750 + heat_capacity: 0.0268252 + +- temperature: 10.0000000 + free_energy: 17.7137982 + entropy: 0.0174239 + heat_capacity: 0.0527092 + +- temperature: 12.0000000 + free_energy: 17.7137513 + entropy: 0.0302664 + heat_capacity: 0.0918089 + +- temperature: 14.0000000 + free_energy: 17.7136736 + entropy: 0.0483543 + heat_capacity: 0.1473117 + +- temperature: 16.0000000 + free_energy: 17.7135537 + entropy: 0.0727129 + heat_capacity: 0.2228883 + +- temperature: 18.0000000 + free_energy: 17.7133778 + entropy: 0.1044769 + heat_capacity: 0.3229246 + +- temperature: 20.0000000 + free_energy: 17.7131300 + entropy: 0.1449301 + heat_capacity: 0.4526942 + +- temperature: 22.0000000 + free_energy: 17.7127914 + entropy: 0.1955342 + heat_capacity: 0.6183461 + +- temperature: 24.0000000 + free_energy: 17.7123400 + entropy: 0.2579342 + heat_capacity: 0.8266594 + +- temperature: 26.0000000 + free_energy: 17.7117506 + entropy: 0.3339343 + heat_capacity: 1.0846140 + +- temperature: 28.0000000 + free_energy: 17.7109939 + entropy: 0.4254470 + heat_capacity: 1.3988854 + +- temperature: 30.0000000 + free_energy: 17.7100371 + entropy: 0.5344256 + heat_capacity: 1.7753721 + +- temperature: 32.0000000 + free_energy: 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heat_capacity: 68.0897609 + +- temperature: 166.0000000 + free_energy: 14.9961351 + entropy: 47.0665039 + heat_capacity: 68.6557175 + +- temperature: 168.0000000 + free_energy: 14.9011760 + entropy: 47.8920542 + heat_capacity: 69.2084674 + +- temperature: 170.0000000 + free_energy: 14.8045691 + entropy: 48.7142997 + heat_capacity: 69.7483429 + +- temperature: 172.0000000 + free_energy: 14.7063211 + entropy: 49.5331690 + heat_capacity: 70.2756702 + +- temperature: 174.0000000 + free_energy: 14.6064387 + entropy: 50.3485969 + heat_capacity: 70.7907690 + +- temperature: 176.0000000 + free_energy: 14.5049290 + entropy: 51.1605242 + heat_capacity: 71.2939526 + +- temperature: 178.0000000 + free_energy: 14.4017990 + entropy: 51.9688970 + heat_capacity: 71.7855276 + +- temperature: 180.0000000 + free_energy: 14.2970558 + entropy: 52.7736667 + heat_capacity: 72.2657937 + +- temperature: 182.0000000 + free_energy: 14.1907067 + entropy: 53.5747897 + heat_capacity: 72.7350440 + +- temperature: 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4 +zero_point_energy: 18.7280567 +high_T_entropy: 347.4964713 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 18.7280567 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 18.7280566 + entropy: 0.0000824 + heat_capacity: 0.0003289 + +- temperature: 4.0000000 + free_energy: 18.7280559 + entropy: 0.0008670 + heat_capacity: 0.0026949 + +- temperature: 6.0000000 + free_energy: 18.7280523 + entropy: 0.0030053 + heat_capacity: 0.0091321 + +- temperature: 8.0000000 + free_energy: 18.7280425 + entropy: 0.0071874 + heat_capacity: 0.0217522 + +- temperature: 10.0000000 + free_energy: 18.7280217 + entropy: 0.0141213 + heat_capacity: 0.0427610 + +- temperature: 12.0000000 + free_energy: 18.7279837 + entropy: 0.0245423 + heat_capacity: 0.0745097 + +- temperature: 14.0000000 + free_energy: 18.7279207 + entropy: 0.0392235 + heat_capacity: 0.1195734 + +- temperature: 16.0000000 + free_energy: 18.7278234 + entropy: 0.0589937 + heat_capacity: 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heat_capacity: 99.4140027 + +- temperature: 1984.0000000 + free_energy: -328.8028119 + entropy: 265.8605079 + heat_capacity: 99.4147254 + +- temperature: 1986.0000000 + free_energy: -329.3346331 + entropy: 265.9606743 + heat_capacity: 99.4154460 + +- temperature: 1988.0000000 + free_energy: -329.8666546 + entropy: 266.0607405 + heat_capacity: 99.4161644 + +- temperature: 1990.0000000 + free_energy: -330.3988760 + entropy: 266.1607069 + heat_capacity: 99.4168806 + +- temperature: 1992.0000000 + free_energy: -330.9312973 + entropy: 266.2605735 + heat_capacity: 99.4175947 + +- temperature: 1994.0000000 + free_energy: -331.4639183 + entropy: 266.3603407 + heat_capacity: 99.4183067 + +- temperature: 1996.0000000 + free_energy: -331.9967386 + entropy: 266.4600085 + heat_capacity: 99.4190165 + +- temperature: 1998.0000000 + free_energy: -332.5297582 + entropy: 266.5595772 + heat_capacity: 99.4197242 + +- temperature: 2000.0000000 + free_energy: -333.0629769 + entropy: 266.6590471 + heat_capacity: 99.4204298 diff --git a/tests/test_data/forcefields/qha/thermal_properties.yaml-0 b/tests/test_data/forcefields/qha/thermal_properties.yaml-0 new file mode 100644 index 0000000000..c6258a4b27 --- /dev/null +++ b/tests/test_data/forcefields/qha/thermal_properties.yaml-0 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 14.8245800 +high_T_entropy: 371.2505887 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 14.8245800 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 14.8245799 + entropy: 0.0002518 + heat_capacity: 0.0008416 + +- temperature: 4.0000000 + free_energy: 14.8245779 + entropy: 0.0022119 + heat_capacity: 0.0067222 + +- temperature: 6.0000000 + free_energy: 14.8245688 + entropy: 0.0075328 + heat_capacity: 0.0226799 + +- temperature: 8.0000000 + free_energy: 14.8245444 + entropy: 0.0178924 + heat_capacity: 0.0537646 + +- temperature: 10.0000000 + free_energy: 14.8244928 + entropy: 0.0349851 + heat_capacity: 0.1051693 + +- temperature: 12.0000000 + free_energy: 14.8243988 + entropy: 0.0605545 + heat_capacity: 0.1824745 + +- temperature: 14.0000000 + free_energy: 14.8242437 + entropy: 0.0964551 + heat_capacity: 0.2921088 + +- temperature: 16.0000000 + free_energy: 14.8240047 + entropy: 0.1447443 + heat_capacity: 0.4419221 + +- temperature: 18.0000000 + free_energy: 14.8236549 + entropy: 0.2077776 + heat_capacity: 0.6414932 + +- temperature: 20.0000000 + free_energy: 14.8231620 + entropy: 0.2882554 + heat_capacity: 0.9018236 + +- temperature: 22.0000000 + free_energy: 14.8224882 + entropy: 0.3891883 + heat_capacity: 1.2344292 + +- temperature: 24.0000000 + free_energy: 14.8215895 + entropy: 0.5137834 + heat_capacity: 1.6501472 + +- temperature: 26.0000000 + free_energy: 14.8204152 + entropy: 0.6652810 + heat_capacity: 2.1580329 + +- temperature: 28.0000000 + free_energy: 14.8189083 + entropy: 0.8467826 + heat_capacity: 2.7645915 + +- temperature: 30.0000000 + free_energy: 14.8170061 + entropy: 1.0610978 + heat_capacity: 3.4734232 + +- temperature: 32.0000000 + free_energy: 14.8146405 + entropy: 1.3106312 + heat_capacity: 4.2852356 + +- temperature: 34.0000000 + free_energy: 14.8117388 + entropy: 1.5973120 + heat_capacity: 5.1981175 + +- temperature: 36.0000000 + free_energy: 14.8082255 + entropy: 1.9225645 + heat_capacity: 6.2079618 + +- temperature: 38.0000000 + free_energy: 14.8040222 + entropy: 2.2873115 + heat_capacity: 7.3089435 + +- temperature: 40.0000000 + free_energy: 14.7990496 + entropy: 2.6920010 + heat_capacity: 8.4939903 + +- temperature: 42.0000000 + free_energy: 14.7932276 + entropy: 3.1366486 + heat_capacity: 9.7552063 + +- temperature: 44.0000000 + free_energy: 14.7864766 + entropy: 3.6208880 + heat_capacity: 11.0842309 + +- temperature: 46.0000000 + free_energy: 14.7787181 + entropy: 4.1440254 + heat_capacity: 12.4725317 + +- temperature: 48.0000000 + free_energy: 14.7698752 + entropy: 4.7050928 + heat_capacity: 13.9116315 + +- temperature: 50.0000000 + free_energy: 14.7598732 + entropy: 5.3028984 + heat_capacity: 15.3932800 + +- temperature: 52.0000000 + free_energy: 14.7486400 + entropy: 5.9360738 + heat_capacity: 16.9095778 + +- temperature: 54.0000000 + free_energy: 14.7361064 + entropy: 6.6031152 + heat_capacity: 18.4530623 + +- temperature: 56.0000000 + free_energy: 14.7222061 + entropy: 7.3024201 + heat_capacity: 20.0167619 + +- temperature: 58.0000000 + free_energy: 14.7068763 + entropy: 8.0323192 + heat_capacity: 21.5942278 + +- temperature: 60.0000000 + free_energy: 14.6900575 + entropy: 8.7911032 + heat_capacity: 23.1795464 + +- temperature: 62.0000000 + free_energy: 14.6716938 + entropy: 9.5770460 + heat_capacity: 24.7673388 + +- temperature: 64.0000000 + free_energy: 14.6517324 + entropy: 10.3884233 + heat_capacity: 26.3527491 + +- temperature: 66.0000000 + 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heat_capacity: 41.3344168 + +- temperature: 86.0000000 + free_energy: 14.3149609 + entropy: 20.5353801 + heat_capacity: 42.6981972 + +- temperature: 88.0000000 + free_energy: 14.2728945 + entropy: 21.5323300 + heat_capacity: 44.0328413 + +- temperature: 90.0000000 + free_energy: 14.2288267 + entropy: 22.5365387 + heat_capacity: 45.3379023 + +- temperature: 92.0000000 + free_energy: 14.1827441 + entropy: 23.5470334 + heat_capacity: 46.6130942 + +- temperature: 94.0000000 + free_energy: 14.1346350 + entropy: 24.5628996 + heat_capacity: 47.8582729 + +- temperature: 96.0000000 + free_energy: 14.0844895 + entropy: 25.5832786 + heat_capacity: 49.0734193 + +- temperature: 98.0000000 + free_energy: 14.0322994 + entropy: 26.6073659 + heat_capacity: 50.2586236 + +- temperature: 100.0000000 + free_energy: 13.9780581 + entropy: 27.6344084 + heat_capacity: 51.4140711 + +- temperature: 102.0000000 + free_energy: 13.9217603 + entropy: 28.6637021 + heat_capacity: 52.5400289 + +- temperature: 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b/tests/test_data/forcefields/qha/thermal_properties.yaml-1 new file mode 100644 index 0000000000..e90863c80a --- /dev/null +++ b/tests/test_data/forcefields/qha/thermal_properties.yaml-1 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 13.9163194 +high_T_entropy: 377.7034146 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 13.9163194 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 13.9163193 + entropy: 0.0003364 + heat_capacity: 0.0010911 + +- temperature: 4.0000000 + free_energy: 13.9163166 + entropy: 0.0028755 + heat_capacity: 0.0086990 + +- temperature: 6.0000000 + free_energy: 13.9163049 + entropy: 0.0097498 + heat_capacity: 0.0292632 + +- temperature: 8.0000000 + free_energy: 13.9162733 + entropy: 0.0230935 + heat_capacity: 0.0691519 + +- temperature: 10.0000000 + free_energy: 13.9162068 + entropy: 0.0450415 + heat_capacity: 0.1348561 + +- temperature: 12.0000000 + free_energy: 13.9160859 + entropy: 0.0777839 + heat_capacity: 0.2334155 + +- temperature: 14.0000000 + free_energy: 13.9158869 + entropy: 0.1236695 + heat_capacity: 0.3731531 + +- temperature: 16.0000000 + free_energy: 13.9155807 + entropy: 0.1853441 + heat_capacity: 0.5644023 + +- temperature: 18.0000000 + free_energy: 13.9151329 + entropy: 0.2658615 + heat_capacity: 0.8195889 + +- temperature: 20.0000000 + free_energy: 13.9145024 + entropy: 0.3686955 + heat_capacity: 1.1523629 + +- temperature: 22.0000000 + free_energy: 13.9136408 + entropy: 0.4976276 + heat_capacity: 1.5760771 + +- temperature: 24.0000000 + free_energy: 13.9124919 + entropy: 0.6565442 + heat_capacity: 2.1021946 + +- temperature: 26.0000000 + free_energy: 13.9109921 + entropy: 0.8492000 + heat_capacity: 2.7390944 + +- temperature: 28.0000000 + free_energy: 13.9090703 + entropy: 1.0790029 + heat_capacity: 3.4914687 + +- temperature: 30.0000000 + free_energy: 13.9066494 + entropy: 1.3488499 + heat_capacity: 4.3602778 + +- temperature: 32.0000000 + free_energy: 13.9036467 + entropy: 1.6610282 + heat_capacity: 5.3431076 + +- temperature: 34.0000000 + free_energy: 13.8999759 + entropy: 2.0171752 + heat_capacity: 6.4347522 + +- temperature: 36.0000000 + free_energy: 13.8955480 + entropy: 2.4182858 + heat_capacity: 7.6278762 + +- temperature: 38.0000000 + free_energy: 13.8902725 + entropy: 2.8647538 + heat_capacity: 8.9136560 + +- temperature: 40.0000000 + free_energy: 13.8840588 + entropy: 3.3564340 + heat_capacity: 10.2823461 + +- temperature: 42.0000000 + free_energy: 13.8768170 + entropy: 3.8927139 + heat_capacity: 11.7237475 + +- temperature: 44.0000000 + free_energy: 13.8684589 + entropy: 4.4725884 + heat_capacity: 13.2275758 + +- temperature: 46.0000000 + free_energy: 13.8588985 + entropy: 5.0947327 + heat_capacity: 14.7837381 + +- temperature: 48.0000000 + free_energy: 13.8480528 + entropy: 5.7575691 + 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free_energy: 13.6533288 + entropy: 14.1953027 + heat_capacity: 33.0195977 + +- temperature: 70.0000000 + free_energy: 13.6239609 + entropy: 15.1756730 + heat_capacity: 34.6249343 + +- temperature: 72.0000000 + free_energy: 13.5926147 + entropy: 16.1732996 + heat_capacity: 36.2048606 + +- temperature: 74.0000000 + free_energy: 13.5592573 + entropy: 17.1865105 + heat_capacity: 37.7572526 + +- temperature: 76.0000000 + free_energy: 13.5238593 + entropy: 18.2137160 + heat_capacity: 39.2803602 + +- temperature: 78.0000000 + free_energy: 13.4863941 + entropy: 19.2534094 + heat_capacity: 40.7727707 + +- temperature: 80.0000000 + free_energy: 13.4468383 + entropy: 20.3041663 + heat_capacity: 42.2333736 + +- temperature: 82.0000000 + free_energy: 13.4051710 + entropy: 21.3646439 + heat_capacity: 43.6613282 + +- temperature: 84.0000000 + free_energy: 13.3613741 + entropy: 22.4335792 + heat_capacity: 45.0560331 + +- temperature: 86.0000000 + free_energy: 13.3154318 + entropy: 23.5097868 + 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1968.0000000 + free_energy: -394.7330480 + entropy: 300.5326812 + heat_capacity: 99.5905728 + +- temperature: 1970.0000000 + free_energy: -395.3342145 + entropy: 300.6338399 + heat_capacity: 99.5909438 + +- temperature: 1972.0000000 + free_energy: -395.9355833 + entropy: 300.7348963 + heat_capacity: 99.5913137 + +- temperature: 1974.0000000 + free_energy: -396.5371540 + entropy: 300.8358507 + heat_capacity: 99.5916825 + +- temperature: 1976.0000000 + free_energy: -397.1389266 + entropy: 300.9367033 + heat_capacity: 99.5920502 + +- temperature: 1978.0000000 + free_energy: -397.7409008 + entropy: 301.0374541 + heat_capacity: 99.5924168 + +- temperature: 1980.0000000 + free_energy: -398.3430763 + entropy: 301.1381036 + heat_capacity: 99.5927822 + +- temperature: 1982.0000000 + free_energy: -398.9454531 + entropy: 301.2386518 + heat_capacity: 99.5931466 + +- temperature: 1984.0000000 + free_energy: -399.5480309 + entropy: 301.3390989 + heat_capacity: 99.5935098 + +- temperature: 1986.0000000 + free_energy: -400.1508094 + entropy: 301.4394452 + heat_capacity: 99.5938720 + +- temperature: 1988.0000000 + free_energy: -400.7537886 + entropy: 301.5396908 + heat_capacity: 99.5942330 + +- temperature: 1990.0000000 + free_energy: -401.3569681 + entropy: 301.6398361 + heat_capacity: 99.5945930 + +- temperature: 1992.0000000 + free_energy: -401.9603479 + entropy: 301.7398811 + heat_capacity: 99.5949519 + +- temperature: 1994.0000000 + free_energy: -402.5639276 + entropy: 301.8398260 + heat_capacity: 99.5953097 + +- temperature: 1996.0000000 + free_energy: -403.1677071 + entropy: 301.9396711 + heat_capacity: 99.5956665 + +- temperature: 1998.0000000 + free_energy: -403.7716862 + entropy: 302.0394166 + heat_capacity: 99.5960222 + +- temperature: 2000.0000000 + free_energy: -404.3758647 + entropy: 302.1390626 + heat_capacity: 99.5963768 diff --git a/tests/test_data/forcefields/qha/thermal_properties.yaml-2 b/tests/test_data/forcefields/qha/thermal_properties.yaml-2 new file mode 100644 index 0000000000..5d1b75475b --- /dev/null +++ b/tests/test_data/forcefields/qha/thermal_properties.yaml-2 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 13.0319813 +high_T_entropy: 384.4214496 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 13.0319813 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 13.0319811 + entropy: 0.0004556 + heat_capacity: 0.0014430 + +- temperature: 4.0000000 + free_energy: 13.0319776 + entropy: 0.0038111 + heat_capacity: 0.0114792 + +- temperature: 6.0000000 + free_energy: 13.0319621 + entropy: 0.0128598 + heat_capacity: 0.0384420 + +- temperature: 8.0000000 + free_energy: 13.0319205 + entropy: 0.0303422 + heat_capacity: 0.0903984 + +- temperature: 10.0000000 + free_energy: 13.0318333 + entropy: 0.0589611 + heat_capacity: 0.1754804 + +- temperature: 12.0000000 + free_energy: 13.0316754 + entropy: 0.1014816 + heat_capacity: 0.3026498 + +- temperature: 14.0000000 + free_energy: 13.0314161 + entropy: 0.1609053 + heat_capacity: 0.4828335 + +- temperature: 16.0000000 + free_energy: 13.0310182 + entropy: 0.2406671 + heat_capacity: 0.7296863 + +- temperature: 18.0000000 + free_energy: 13.0304372 + entropy: 0.3447395 + heat_capacity: 1.0590979 + +- temperature: 20.0000000 + free_energy: 13.0296201 + entropy: 0.4775586 + heat_capacity: 1.4874326 + +- temperature: 22.0000000 + free_energy: 13.0285047 + entropy: 0.6437870 + heat_capacity: 2.0292878 + +- temperature: 24.0000000 + free_energy: 13.0270196 + entropy: 0.8479956 + heat_capacity: 2.6956267 + +- temperature: 26.0000000 + free_energy: 13.0250846 + entropy: 1.0943542 + heat_capacity: 3.4927382 + +- temperature: 28.0000000 + free_energy: 13.0226117 + entropy: 1.3863918 + heat_capacity: 4.4220536 + +- temperature: 30.0000000 + free_energy: 13.0195067 + entropy: 1.7268508 + heat_capacity: 5.4805989 + +- temperature: 32.0000000 + free_energy: 13.0156708 + entropy: 2.1176302 + heat_capacity: 6.6618017 + +- temperature: 34.0000000 + free_energy: 13.0110020 + entropy: 2.5597993 + heat_capacity: 7.9564164 + +- temperature: 36.0000000 + free_energy: 13.0053971 + entropy: 3.0536605 + heat_capacity: 9.3534101 + +- temperature: 38.0000000 + free_energy: 12.9987531 + entropy: 3.5988397 + heat_capacity: 10.8407273 + +- temperature: 40.0000000 + free_energy: 12.9909681 + entropy: 4.1943885 + heat_capacity: 12.4059025 + +- temperature: 42.0000000 + free_energy: 12.9819429 + entropy: 4.8388890 + heat_capacity: 14.0365265 + +- temperature: 44.0000000 + free_energy: 12.9715811 + entropy: 5.5305513 + heat_capacity: 15.7205806 + +- temperature: 46.0000000 + free_energy: 12.9597906 + entropy: 6.2673029 + heat_capacity: 17.4466660 + +- temperature: 48.0000000 + free_energy: 12.9464834 + entropy: 7.0468665 + heat_capacity: 19.2041495 + +- temperature: 50.0000000 + free_energy: 12.9315762 + entropy: 7.8668264 + heat_capacity: 20.9832459 + +- temperature: 52.0000000 + free_energy: 12.9149908 + entropy: 8.7246846 + heat_capacity: 22.7750554 + +- temperature: 54.0000000 + free_energy: 12.8966539 + entropy: 9.6179068 + heat_capacity: 24.5715666 + +- temperature: 56.0000000 + free_energy: 12.8764973 + entropy: 10.5439596 + heat_capacity: 26.3656371 + +- temperature: 58.0000000 + free_energy: 12.8544579 + entropy: 11.5003401 + heat_capacity: 28.1509580 + +- temperature: 60.0000000 + free_energy: 12.8304774 + entropy: 12.4845997 + heat_capacity: 29.9220079 + +- temperature: 62.0000000 + free_energy: 12.8045025 + entropy: 13.4943618 + heat_capacity: 31.6740007 + +- temperature: 64.0000000 + free_energy: 12.7764844 + entropy: 14.5273351 + heat_capacity: 33.4028307 + +- temperature: 66.0000000 + free_energy: 12.7463791 + entropy: 15.5813232 + heat_capacity: 35.1050156 + +- temperature: 68.0000000 + free_energy: 12.7141465 + entropy: 16.6542308 + heat_capacity: 36.7776411 + +- temperature: 70.0000000 + free_energy: 12.6797509 + entropy: 17.7440683 + heat_capacity: 38.4183058 + +- temperature: 72.0000000 + free_energy: 12.6431602 + entropy: 18.8489530 + heat_capacity: 40.0250697 + +- temperature: 74.0000000 + free_energy: 12.6043462 + entropy: 19.9671093 + heat_capacity: 41.5964044 + +- temperature: 76.0000000 + free_energy: 12.5632841 + entropy: 21.0968684 + heat_capacity: 43.1311476 + +- temperature: 78.0000000 + free_energy: 12.5199521 + entropy: 22.2366652 + heat_capacity: 44.6284600 + +- temperature: 80.0000000 + free_energy: 12.4743317 + entropy: 23.3850360 + heat_capacity: 46.0877860 + +- temperature: 82.0000000 + free_energy: 12.4264071 + entropy: 24.5406151 + heat_capacity: 47.5088176 + +- temperature: 84.0000000 + free_energy: 12.3761653 + entropy: 25.7021306 + heat_capacity: 48.8914618 + +- temperature: 86.0000000 + free_energy: 12.3235954 + entropy: 26.8684005 + heat_capacity: 50.2358109 + +- temperature: 88.0000000 + free_energy: 12.2686892 + entropy: 28.0383283 + heat_capacity: 51.5421158 + +- temperature: 90.0000000 + free_energy: 12.2114404 + entropy: 29.2108986 + heat_capacity: 52.8107621 + +- temperature: 92.0000000 + free_energy: 12.1518445 + entropy: 30.3851728 + heat_capacity: 54.0422488 + +- temperature: 94.0000000 + free_energy: 12.0898991 + entropy: 31.5602844 + heat_capacity: 55.2371694 + +- temperature: 96.0000000 + free_energy: 12.0256033 + entropy: 32.7354354 + heat_capacity: 56.3961949 + +- temperature: 98.0000000 + free_energy: 11.9589578 + entropy: 33.9098914 + heat_capacity: 57.5200593 + +- temperature: 100.0000000 + free_energy: 11.8899647 + entropy: 35.0829777 + heat_capacity: 58.6095467 + +- temperature: 102.0000000 + free_energy: 11.8186273 + entropy: 36.2540760 + heat_capacity: 59.6654796 + +- temperature: 104.0000000 + free_energy: 11.7449501 + entropy: 37.4226201 + heat_capacity: 60.6887091 + +- temperature: 106.0000000 + free_energy: 11.6689388 + entropy: 38.5880925 + heat_capacity: 61.6801068 + +- temperature: 108.0000000 + free_energy: 11.5906001 + entropy: 39.7500212 + heat_capacity: 62.6405567 + +- temperature: 110.0000000 + free_energy: 11.5099414 + entropy: 40.9079766 + heat_capacity: 63.5709495 + +- temperature: 112.0000000 + free_energy: 11.4269711 + entropy: 42.0615682 + heat_capacity: 64.4721767 + +- temperature: 114.0000000 + free_energy: 11.3416983 + entropy: 43.2104422 + heat_capacity: 65.3451264 + +- temperature: 116.0000000 + free_energy: 11.2541327 + entropy: 44.3542784 + heat_capacity: 66.1906789 + +- temperature: 118.0000000 + free_energy: 11.1642847 + entropy: 45.4927881 + heat_capacity: 67.0097043 + +- temperature: 120.0000000 + free_energy: 11.0721652 + entropy: 46.6257118 + heat_capacity: 67.8030587 + +- temperature: 122.0000000 + free_energy: 10.9777857 + entropy: 47.7528168 + heat_capacity: 68.5715831 + +- temperature: 124.0000000 + free_energy: 10.8811580 + entropy: 48.8738952 + heat_capacity: 69.3161008 + +- temperature: 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/dev/null +++ b/tests/test_data/forcefields/qha/thermal_properties.yaml-3 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 12.1773659 +high_T_entropy: 391.3546830 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 12.1773659 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 12.1773656 + entropy: 0.0006128 + heat_capacity: 0.0019105 + +- temperature: 4.0000000 + free_energy: 12.1773609 + entropy: 0.0050496 + heat_capacity: 0.0151513 + +- temperature: 6.0000000 + free_energy: 12.1773404 + entropy: 0.0169571 + heat_capacity: 0.0504652 + +- temperature: 8.0000000 + free_energy: 12.1772857 + entropy: 0.0398363 + heat_capacity: 0.1180067 + +- temperature: 10.0000000 + free_energy: 12.1771715 + entropy: 0.0770952 + heat_capacity: 0.2279718 + +- temperature: 12.0000000 + free_energy: 12.1769654 + entropy: 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b/tests/test_data/forcefields/qha/thermal_properties.yaml-4 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 11.3358086 +high_T_entropy: 398.7055476 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 11.3358086 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 11.3358082 + entropy: 0.0008492 + heat_capacity: 0.0026150 + +- temperature: 4.0000000 + free_energy: 11.3358017 + entropy: 0.0069023 + heat_capacity: 0.0206112 + +- temperature: 6.0000000 + free_energy: 11.3357738 + entropy: 0.0230244 + heat_capacity: 0.0680712 + +- temperature: 8.0000000 + free_energy: 11.3356999 + entropy: 0.0537423 + heat_capacity: 0.1578461 + +- temperature: 10.0000000 + free_energy: 11.3355462 + entropy: 0.1033883 + heat_capacity: 0.3028515 + +- temperature: 12.0000000 + free_energy: 11.3352707 + entropy: 0.1764513 + heat_capacity: 0.5183953 + +- temperature: 14.0000000 + free_energy: 11.3348215 + entropy: 0.2780227 + heat_capacity: 0.8241727 + +- temperature: 16.0000000 + free_energy: 11.3341357 + entropy: 0.4140590 + heat_capacity: 1.2436442 + +- temperature: 18.0000000 + free_energy: 11.3331378 + entropy: 0.5912367 + heat_capacity: 1.8005339 + +- temperature: 20.0000000 + free_energy: 11.3317387 + entropy: 0.8164459 + heat_capacity: 2.5144627 + +- temperature: 22.0000000 + free_energy: 11.3298357 + entropy: 1.0961529 + heat_capacity: 3.3977774 + +- temperature: 24.0000000 + free_energy: 11.3273140 + entropy: 1.4358486 + heat_capacity: 4.4543847 + +- temperature: 26.0000000 + free_energy: 11.3240495 + entropy: 1.8396968 + heat_capacity: 5.6803046 + +- temperature: 28.0000000 + free_energy: 11.3199107 + entropy: 2.3103953 + heat_capacity: 7.0652224 + +- temperature: 30.0000000 + free_energy: 11.3147624 + entropy: 2.8492079 + heat_capacity: 8.5943682 + +- temperature: 32.0000000 + free_energy: 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entropy: 24.0657186 + heat_capacity: 46.5503503 + +- temperature: 72.0000000 + free_energy: 10.7770233 + entropy: 25.3997220 + heat_capacity: 48.1568390 + +- temperature: 74.0000000 + free_energy: 10.7248840 + entropy: 26.7405101 + heat_capacity: 49.7133604 + +- temperature: 76.0000000 + free_energy: 10.6700578 + entropy: 28.0863910 + heat_capacity: 51.2201740 + +- temperature: 78.0000000 + free_energy: 10.6125361 + entropy: 29.4358148 + heat_capacity: 52.6777831 + +- temperature: 80.0000000 + free_energy: 10.5523132 + entropy: 30.7873648 + heat_capacity: 54.0868922 + +- temperature: 82.0000000 + free_energy: 10.4893861 + entropy: 32.1397486 + heat_capacity: 55.4483700 + +- temperature: 84.0000000 + free_energy: 10.4237544 + entropy: 33.4917897 + heat_capacity: 56.7632168 + +- temperature: 86.0000000 + free_energy: 10.3554199 + entropy: 34.8424199 + heat_capacity: 58.0325364 + +- temperature: 88.0000000 + free_energy: 10.2843863 + entropy: 36.1906706 + heat_capacity: 59.2575118 + +- 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heat_capacity: 99.6441496 + +- temperature: 1916.0000000 + free_energy: -419.4758118 + entropy: 318.8361067 + heat_capacity: 99.6444196 + +- temperature: 1918.0000000 + free_energy: -420.1135880 + entropy: 318.9400655 + heat_capacity: 99.6446887 + +- temperature: 1920.0000000 + free_energy: -420.7515720 + entropy: 319.0439163 + heat_capacity: 99.6449570 + +- temperature: 1922.0000000 + free_energy: -421.3897636 + entropy: 319.1476593 + heat_capacity: 99.6452244 + +- temperature: 1924.0000000 + free_energy: -422.0281626 + entropy: 319.2512946 + heat_capacity: 99.6454911 + +- temperature: 1926.0000000 + free_energy: -422.6667687 + entropy: 319.3548225 + heat_capacity: 99.6457568 + +- temperature: 1928.0000000 + free_energy: -423.3055818 + entropy: 319.4582433 + heat_capacity: 99.6460218 + +- temperature: 1930.0000000 + free_energy: -423.9446016 + entropy: 319.5615571 + heat_capacity: 99.6462860 + +- temperature: 1932.0000000 + free_energy: -424.5838279 + entropy: 319.6647641 + heat_capacity: 99.6465493 + +- temperature: 1934.0000000 + free_energy: -425.2232606 + entropy: 319.7678647 + heat_capacity: 99.6468118 + +- temperature: 1936.0000000 + free_energy: -425.8628993 + entropy: 319.8708590 + heat_capacity: 99.6470735 + +- temperature: 1938.0000000 + free_energy: -426.5027439 + entropy: 319.9737472 + heat_capacity: 99.6473344 + +- temperature: 1940.0000000 + free_energy: -427.1427942 + entropy: 320.0765295 + heat_capacity: 99.6475945 + +- temperature: 1942.0000000 + free_energy: -427.7830500 + entropy: 320.1792062 + heat_capacity: 99.6478537 + +- temperature: 1944.0000000 + free_energy: -428.4235110 + entropy: 320.2817775 + heat_capacity: 99.6481122 + +- temperature: 1946.0000000 + free_energy: -429.0641770 + entropy: 320.3842435 + heat_capacity: 99.6483699 + +- temperature: 1948.0000000 + free_energy: -429.7050479 + entropy: 320.4866046 + heat_capacity: 99.6486268 + +- temperature: 1950.0000000 + free_energy: -430.3461234 + entropy: 320.5888609 + heat_capacity: 99.6488829 + +- temperature: 1952.0000000 + free_energy: -430.9874033 + entropy: 320.6910126 + heat_capacity: 99.6491382 + +- temperature: 1954.0000000 + free_energy: -431.6288874 + entropy: 320.7930600 + heat_capacity: 99.6493928 + +- temperature: 1956.0000000 + free_energy: -432.2705754 + entropy: 320.8950033 + heat_capacity: 99.6496465 + +- temperature: 1958.0000000 + free_energy: -432.9124673 + entropy: 320.9968426 + heat_capacity: 99.6498995 + +- temperature: 1960.0000000 + free_energy: -433.5545627 + entropy: 321.0985782 + heat_capacity: 99.6501517 + +- temperature: 1962.0000000 + free_energy: -434.1968615 + entropy: 321.2002103 + heat_capacity: 99.6504032 + +- temperature: 1964.0000000 + free_energy: -434.8393635 + entropy: 321.3017391 + heat_capacity: 99.6506538 + +- temperature: 1966.0000000 + free_energy: -435.4820684 + entropy: 321.4031649 + heat_capacity: 99.6509037 + +- temperature: 1968.0000000 + free_energy: -436.1249761 + entropy: 321.5044877 + heat_capacity: 99.6511529 + +- temperature: 1970.0000000 + free_energy: -436.7680863 + entropy: 321.6057079 + heat_capacity: 99.6514013 + +- temperature: 1972.0000000 + free_energy: -437.4113989 + entropy: 321.7068257 + heat_capacity: 99.6516489 + +- temperature: 1974.0000000 + free_energy: -438.0549136 + entropy: 321.8078412 + heat_capacity: 99.6518958 + +- temperature: 1976.0000000 + free_energy: -438.6986302 + entropy: 321.9087546 + heat_capacity: 99.6521419 + +- temperature: 1978.0000000 + free_energy: -439.3425485 + entropy: 322.0095662 + heat_capacity: 99.6523873 + +- temperature: 1980.0000000 + free_energy: -439.9866684 + entropy: 322.1102762 + heat_capacity: 99.6526320 + +- temperature: 1982.0000000 + free_energy: -440.6309895 + entropy: 322.2108847 + heat_capacity: 99.6528759 + +- temperature: 1984.0000000 + free_energy: -441.2755118 + entropy: 322.3113921 + heat_capacity: 99.6531191 + +- temperature: 1986.0000000 + free_energy: -441.9202350 + entropy: 322.4117984 + heat_capacity: 99.6533615 + +- temperature: 1988.0000000 + free_energy: -442.5651590 + entropy: 322.5121038 + heat_capacity: 99.6536032 + +- temperature: 1990.0000000 + free_energy: -443.2102834 + entropy: 322.6123087 + heat_capacity: 99.6538442 + +- temperature: 1992.0000000 + free_energy: -443.8556081 + entropy: 322.7124131 + heat_capacity: 99.6540844 + +- temperature: 1994.0000000 + free_energy: -444.5011330 + entropy: 322.8124174 + heat_capacity: 99.6543240 + +- temperature: 1996.0000000 + free_energy: -445.1468577 + entropy: 322.9123216 + heat_capacity: 99.6545628 + +- temperature: 1998.0000000 + free_energy: -445.7927822 + entropy: 323.0121260 + heat_capacity: 99.6548009 + +- temperature: 2000.0000000 + free_energy: -446.4389062 + entropy: 323.1118308 + heat_capacity: 99.6550383 diff --git a/tests/test_data/forcefields/qha/thermal_properties.yaml-5 b/tests/test_data/forcefields/qha/thermal_properties.yaml-5 new file mode 100644 index 0000000000..f46a25f671 --- /dev/null +++ b/tests/test_data/forcefields/qha/thermal_properties.yaml-5 @@ -0,0 +1,5017 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 4 +zero_point_energy: 10.5090472 +high_T_entropy: 406.5119670 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 10.5090472 + entropy: 0.0000000 + heat_capacity: 0.0000000 + +- temperature: 2.0000000 + free_energy: 10.5090466 + entropy: 0.0012244 + heat_capacity: 0.0037267 + +- temperature: 4.0000000 + free_energy: 10.5090374 + entropy: 0.0097894 + heat_capacity: 0.0290181 + +- temperature: 6.0000000 + free_energy: 10.5089981 + entropy: 0.0323159 + heat_capacity: 0.0945560 + +- temperature: 8.0000000 + free_energy: 10.5088949 + entropy: 0.0746922 + heat_capacity: 0.2165734 + +- temperature: 10.0000000 + free_energy: 10.5086824 + entropy: 0.1424456 + heat_capacity: 0.4116179 + +- temperature: 12.0000000 + free_energy: 10.5083043 + entropy: 0.2414094 + heat_capacity: 0.7003874 + +- temperature: 14.0000000 + free_energy: 10.5076915 + entropy: 0.3783639 + heat_capacity: 1.1094909 + +- temperature: 16.0000000 + free_energy: 10.5067603 + entropy: 0.5611777 + heat_capacity: 1.6684118 + +- temperature: 18.0000000 + free_energy: 10.5054106 + entropy: 0.7982907 + heat_capacity: 2.4033924 + +- temperature: 20.0000000 + free_energy: 10.5035255 + entropy: 1.0978287 + heat_capacity: 3.3320212 + +- temperature: 22.0000000 + free_energy: 10.5009730 + entropy: 1.4667526 + heat_capacity: 4.4607252 + +- temperature: 24.0000000 + free_energy: 10.4976087 + entropy: 1.9102894 + heat_capacity: 5.7851506 + +- temperature: 26.0000000 + free_energy: 10.4932799 + entropy: 2.4317011 + heat_capacity: 7.2923086 + +- temperature: 28.0000000 + free_energy: 10.4878290 + entropy: 3.0323263 + heat_capacity: 8.9633153 + +- temperature: 30.0000000 + free_energy: 10.4810980 + entropy: 3.7117947 + heat_capacity: 10.7759585 + +- temperature: 32.0000000 + free_energy: 10.4729305 + entropy: 4.4683220 + heat_capacity: 12.7067446 + +- temperature: 34.0000000 + free_energy: 10.4631752 + entropy: 5.2990226 + heat_capacity: 14.7323628 + +- temperature: 36.0000000 + free_energy: 10.4516874 + entropy: 6.2002012 + heat_capacity: 16.8306387 + +- temperature: 38.0000000 + free_energy: 10.4383302 + entropy: 7.1676061 + heat_capacity: 18.9810965 + +- temperature: 40.0000000 + free_energy: 10.4229759 + entropy: 8.1966389 + heat_capacity: 21.1652431 + +- temperature: 42.0000000 + free_energy: 10.4055058 + entropy: 9.2825222 + heat_capacity: 23.3666665 + +- temperature: 44.0000000 + free_energy: 10.3858111 + entropy: 10.4204295 + heat_capacity: 25.5710161 + +- temperature: 46.0000000 + free_energy: 10.3637926 + entropy: 11.6055840 + heat_capacity: 27.7659108 + +- temperature: 48.0000000 + free_energy: 10.3393604 + entropy: 12.8333312 + heat_capacity: 29.9408067 + +- temperature: 50.0000000 + free_energy: 10.3124338 + entropy: 14.0991909 + heat_capacity: 32.0868443 + +- temperature: 52.0000000 + free_energy: 10.2829411 + entropy: 15.3988930 + heat_capacity: 34.1966875 + +- temperature: 54.0000000 + free_energy: 10.2508184 + entropy: 16.7283999 + heat_capacity: 36.2643634 + +- temperature: 56.0000000 + free_energy: 10.2160101 + entropy: 18.0839199 + heat_capacity: 38.2851073 + +- temperature: 58.0000000 + free_energy: 10.1784677 + entropy: 19.4619121 + heat_capacity: 40.2552162 + +- temperature: 60.0000000 + free_energy: 10.1381497 + entropy: 20.8590864 + heat_capacity: 42.1719129 + +- temperature: 62.0000000 + free_energy: 10.0950206 + entropy: 22.2723986 + heat_capacity: 44.0332207 + +- temperature: 64.0000000 + free_energy: 10.0490512 + entropy: 23.6990429 + heat_capacity: 45.8378499 + +- temperature: 66.0000000 + free_energy: 10.0002173 + entropy: 25.1364422 + heat_capacity: 47.5850958 + +- temperature: 68.0000000 + free_energy: 9.9484998 + entropy: 26.5822365 + heat_capacity: 49.2747473 + +- temperature: 70.0000000 + free_energy: 9.8938842 + entropy: 28.0342715 + heat_capacity: 50.9070058 + +- temperature: 72.0000000 + free_energy: 9.8363599 + entropy: 29.4905852 + heat_capacity: 52.4824145 + +- temperature: 74.0000000 + free_energy: 9.7759202 + entropy: 30.9493960 + heat_capacity: 54.0017956 + +- temperature: 76.0000000 + free_energy: 9.7125617 + entropy: 32.4090899 + heat_capacity: 55.4661965 + +- temperature: 78.0000000 + free_energy: 9.6462842 + entropy: 33.8682080 + heat_capacity: 56.8768429 + +- temperature: 80.0000000 + free_energy: 9.5770902 + entropy: 35.3254355 + heat_capacity: 58.2350988 + +- temperature: 82.0000000 + free_energy: 9.5049845 + entropy: 36.7795898 + heat_capacity: 59.5424317 + +- temperature: 84.0000000 + free_energy: 9.4299746 + entropy: 38.2296101 + heat_capacity: 60.8003839 + +- temperature: 86.0000000 + free_energy: 9.3520695 + entropy: 39.6745475 + heat_capacity: 62.0105479 + +- temperature: 88.0000000 + free_energy: 9.2712803 + entropy: 41.1135556 + heat_capacity: 63.1745455 + +- 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entropy: 78.6388736 + heat_capacity: 83.2013143 + +- temperature: 148.0000000 + free_energy: 5.5972161 + entropy: 79.7735063 + heat_capacity: 83.5858493 + +- temperature: 150.0000000 + free_energy: 5.4365429 + entropy: 80.8979856 + heat_capacity: 83.9578472 + +- temperature: 152.0000000 + free_energy: 5.2736308 + entropy: 82.0124180 + heat_capacity: 84.3178139 + +- temperature: 154.0000000 + free_energy: 5.1084999 + entropy: 83.1169120 + heat_capacity: 84.6662319 + +- temperature: 156.0000000 + free_energy: 4.9411697 + entropy: 84.2115780 + heat_capacity: 85.0035619 + +- temperature: 158.0000000 + free_energy: 4.7716600 + entropy: 85.2965280 + heat_capacity: 85.3302432 + +- temperature: 160.0000000 + free_energy: 4.5999900 + entropy: 86.3718752 + heat_capacity: 85.6466953 + +- temperature: 162.0000000 + free_energy: 4.4261788 + entropy: 87.4377336 + heat_capacity: 85.9533186 + +- temperature: 164.0000000 + free_energy: 4.2502453 + entropy: 88.4942177 + heat_capacity: 86.2504954 + +- 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entropy: 98.5687047 + heat_capacity: 88.7754946 + +- temperature: 186.0000000 + free_energy: 2.1800686 + entropy: 99.5296100 + heat_capacity: 88.9896121 + +- temperature: 188.0000000 + free_energy: 1.9800551 + entropy: 100.4824959 + heat_capacity: 89.1977396 + +- temperature: 190.0000000 + free_energy: 1.7781439 + entropy: 101.4274698 + heat_capacity: 89.4000905 + +- temperature: 192.0000000 + free_energy: 1.5743505 + entropy: 102.3646382 + heat_capacity: 89.5968693 + +- temperature: 194.0000000 + free_energy: 1.3686904 + entropy: 103.2941061 + heat_capacity: 89.7882716 + +- temperature: 196.0000000 + free_energy: 1.1611791 + entropy: 104.2159772 + heat_capacity: 89.9744851 + +- temperature: 198.0000000 + free_energy: 0.9518315 + entropy: 105.1303540 + heat_capacity: 90.1556895 + +- temperature: 200.0000000 + free_energy: 0.7406626 + entropy: 106.0373378 + heat_capacity: 90.3320571 + +- temperature: 202.0000000 + free_energy: 0.5276870 + entropy: 106.9370282 + heat_capacity: 90.5037533 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free_energy: -451.5045966 + entropy: 329.3024838 + heat_capacity: 99.6679843 + +- temperature: 1970.0000000 + free_energy: -452.1633028 + entropy: 329.4037211 + heat_capacity: 99.6681986 + +- temperature: 1972.0000000 + free_energy: -452.8222114 + entropy: 329.5048558 + heat_capacity: 99.6684122 + +- temperature: 1974.0000000 + free_energy: -453.4813222 + entropy: 329.6058883 + heat_capacity: 99.6686252 + +- temperature: 1976.0000000 + free_energy: -454.1406349 + entropy: 329.7068187 + heat_capacity: 99.6688375 + +- temperature: 1978.0000000 + free_energy: -454.8001494 + entropy: 329.8076472 + heat_capacity: 99.6690493 + +- temperature: 1980.0000000 + free_energy: -455.4598654 + entropy: 329.9083740 + heat_capacity: 99.6692603 + +- temperature: 1982.0000000 + free_energy: -456.1197828 + entropy: 330.0089993 + heat_capacity: 99.6694707 + +- temperature: 1984.0000000 + free_energy: -456.7799014 + entropy: 330.1095233 + heat_capacity: 99.6696805 + +- temperature: 1986.0000000 + free_energy: -457.4402208 + entropy: 330.2099463 + heat_capacity: 99.6698897 + +- temperature: 1988.0000000 + free_energy: -458.1007411 + entropy: 330.3102684 + heat_capacity: 99.6700982 + +- temperature: 1990.0000000 + free_energy: -458.7614619 + entropy: 330.4104898 + heat_capacity: 99.6703061 + +- temperature: 1992.0000000 + free_energy: -459.4223830 + entropy: 330.5106108 + heat_capacity: 99.6705134 + +- temperature: 1994.0000000 + free_energy: -460.0835042 + entropy: 330.6106315 + heat_capacity: 99.6707201 + +- temperature: 1996.0000000 + free_energy: -460.7448254 + entropy: 330.7105521 + heat_capacity: 99.6709261 + +- temperature: 1998.0000000 + free_energy: -461.4063464 + entropy: 330.8103729 + heat_capacity: 99.6711315 + +- temperature: 2000.0000000 + free_energy: -462.0680669 + entropy: 330.9100940 + heat_capacity: 99.6713363 From cdd5bd6e4cc24e3c10c156c6ad568b8d134d9115 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 27 Jun 2024 17:19:05 +0200 Subject: [PATCH 11/18] fix test and add rough starting point for a schema --- src/atomate2/common/jobs/qha.py | 30 +- src/atomate2/common/schemas/qha.py | 527 ++++++------------------- tests/common/schemas/test_qha.py | 15 +- tests/test_data/forcefields/qha/POSCAR | 16 + 4 files changed, 143 insertions(+), 445 deletions(-) create mode 100644 tests/test_data/forcefields/qha/POSCAR diff --git a/src/atomate2/common/jobs/qha.py b/src/atomate2/common/jobs/qha.py index 9c6a5c74ec..4df0d69786 100644 --- a/src/atomate2/common/jobs/qha.py +++ b/src/atomate2/common/jobs/qha.py @@ -18,7 +18,7 @@ from pymatgen.transformations.advanced_transformations import (CubicSupercellTransformation, ) from atomate2.common.jobs.eos import PostProcessEosEnergy from atomate2.common.schemas.phonons import ForceConstants, PhononBSDOSDoc, get_factor - +from atomate2.common.schemas.qha import PhononQHADoc if TYPE_CHECKING: from pathlib import Path @@ -56,7 +56,7 @@ def get_phonon_jobs(phonon_maker, output: dict) -> Flow: @job( output_schema=PhononQHADoc, ) -def analyze_free_energy(phonon_outputs) -> Flow: +def analyze_free_energy(phonon_outputs, structure) -> Flow: """ Job that analyzes the free energy from all phonon runs @@ -86,10 +86,8 @@ def analyze_free_energy(phonon_outputs) -> Flow: stress = [] for output in phonon_outputs: - # convert all units to eV, normalize per formula unit # check if imaginary modes if not output.has_imaginary_modes: - print(type(output.total_dft_energy)) electronic_energies[itemp].append(output.total_dft_energy * output.formula_units) free_energies[itemp].append(output.free_energies[itemp] * output.formula_units) heat_capacities[itemp].append(output.heat_capacities[itemp] * output.formula_units) @@ -97,27 +95,9 @@ def analyze_free_energy(phonon_outputs) -> Flow: volume.append(output.volume_per_formula_unit * output.formula_units) stress.append(output.stress) - - # put this into a schema and use this information there - # generate plots and save the data in a schema - qha = PhonopyQHA(volumes=np.array(volume), electronic_energies=np.array(electronic_energies), - temperatures=np.array(temperatures), free_energy=np.array(free_energies), - cv=np.array(heat_capacities), entropy=np.array(entropies)) - - qha.plot_helmholtz_volume().savefig("helmholtzvolume.eps") - # qha.plot_volume_temperature().show() - qha.plot_thermal_expansion().savefig("thermalexpansion.eps") - # plot = qha.plot_volume_expansion() - # if plot: - # plot.show() - # qha.plot_gibbs_temperature().show() - # qha.plot_bulk_modulus_temperature().show() - # qha.plot_heat_capacity_P_numerical().show() - # qha.plot_heat_capacity_P_polyfit().show() - # qha.plot_gruneisen_temperature().show() - print(qha.thermal_expansion) - - return qha.bulk_modulus_temperature # TODO: should return some output doc # have to think about how it should look like # need to check + return PhononQHADoc.from_phonon_runs(volumes=volume, free_energies=free_energies, electronic_energies=electronic_energies, + entropies=entropies, heat_capacities=heat_capacities, stresses=stress, + temperatures=temperatures, structure=structure) # @job # def get_qha_results(fit_output): diff --git a/src/atomate2/common/schemas/qha.py b/src/atomate2/common/schemas/qha.py index 83d20f3a48..4347551f6c 100644 --- a/src/atomate2/common/schemas/qha.py +++ b/src/atomate2/common/schemas/qha.py @@ -4,6 +4,9 @@ import logging from pathlib import Path from typing import Optional, Union +from jobflow import Flow, Response, job +from phonopy import Phonopy +from phonopy.api_qha import PhonopyQHA import numpy as np from emmet.core.math import Matrix3D @@ -15,12 +18,7 @@ from phonopy.units import VaspToTHz from pydantic import BaseModel, Field from pymatgen.core import Structure -from pymatgen.io.phonopy import ( - get_ph_bs_symm_line, - get_ph_dos, - get_phonopy_structure, - get_pmg_structure, -) +from pymatgen.io.phonopy import (get_ph_bs_symm_line, get_ph_dos, get_phonopy_structure, get_pmg_structure, ) from pymatgen.io.vasp import Kpoints from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine from pymatgen.phonon.dos import PhononDos @@ -34,422 +32,125 @@ logger = logging.getLogger(__name__) - -class PhononQhaDoc(StructureMetadata, extra="allow"): # type: ignore[call-arg] +class PhononQHADoc(StructureMetadata, extra="allow"): # type: ignore[call-arg] """Collection of all data produced by the phonon workflow.""" - structure: Optional[Structure] = Field( - None, description="Structure of Materials Project." - ) - - - free_energies: Optional[list[float]] = Field( - None, - description="vibrational part of the free energies in J/mol per " - "formula unit for temperatures in temperature_list", - ) - - heat_capacities: Optional[list[float]] = Field( - None, - description="heat capacities in J/K/mol per " - "formula unit for temperatures in temperature_list", - ) - - internal_energies: Optional[list[float]] = Field( - None, - description="internal energies in J/mol per " - "formula unit for temperatures in temperature_list", - ) - entropies: Optional[list[float]] = Field( - None, - description="entropies in J/(K*mol) per formula unit" - "for temperatures in temperature_list ", - ) - - temperatures: Optional[list[int]] = Field( - None, - description="temperatures at which the vibrational" - " part of the free energies" - " and other properties have been computed", - ) - - total_dft_energy: Optional[float] = Field("total DFT energy per formula unit in eV") - - stress: Optional[Matrix3D] = Field("The stress on the structure.") - - volume_per_formula_unit: Optional[float] = Field("volume per formula unit in Angstrom**3") - - formula_units: Optional[int] = Field("Formula units per cell") - - has_imaginary_modes: Optional[bool] = Field( - None, description="if true, structure has imaginary modes" - ) - - # needed, e.g. to compute Grueneisen parameter etc - force_constants: Optional[ForceConstants] = Field( - None, description="Force constants between every pair of atoms in the structure" - ) - - born: Optional[list[Matrix3D]] = Field( - None, - description="born charges as computed from phonopy. Only for symmetrically " - "different atoms", - ) - - epsilon_static: Optional[Matrix3D] = Field( - None, description="The high-frequency dielectric constant" - ) - - supercell_matrix: Matrix3D = Field("matrix describing the supercell") - primitive_matrix: Matrix3D = Field( - "matrix describing relationship to primitive cell" - ) - - code: str = Field("String describing the code for the computation") - - phonopy_settings: PhononComputationalSettings = Field( - "Field including settings for Phonopy" - ) - - thermal_displacement_data: Optional[ThermalDisplacementData] = Field( - "Includes all data of the computation of the thermal displacements" - ) - - jobdirs: Optional[PhononJobDirs] = Field( - "Field including all relevant job directories" - ) - - uuids: Optional[PhononUUIDs] = Field("Field including all relevant uuids") + structure: Optional[Structure] = Field(None, description="Structure of Materials Project.") + + # free_energies: Optional[list[float]] = Field( + # None, + # description="vibrational part of the free energies in J/mol per " + # "formula unit for temperatures in temperature_list", + # ) + # + # heat_capacities: Optional[list[float]] = Field( + # None, + # description="heat capacities in J/K/mol per " + # "formula unit for temperatures in temperature_list", + # ) + # + # internal_energies: Optional[list[float]] = Field( + # None, + # description="internal energies in J/mol per " + # "formula unit for temperatures in temperature_list", + # ) + # entropies: Optional[list[float]] = Field( + # None, + # description="entropies in J/(K*mol) per formula unit" + # "for temperatures in temperature_list ", + # ) + # + # temperatures: Optional[list[int]] = Field( + # None, + # description="temperatures at which the vibrational" + # " part of the free energies" + # " and other properties have been computed", + # ) + # + # total_dft_energy: Optional[float] = Field("total DFT energy per formula unit in eV") + # + # stress: Optional[Matrix3D] = Field("The stress on the structure.") + # + # volume_per_formula_unit: Optional[float] = Field("volume per formula unit in Angstrom**3") + # + # formula_units: Optional[int] = Field("Formula units per cell") + # + # has_imaginary_modes: Optional[bool] = Field( + # None, description="if true, structure has imaginary modes" + # ) + # + # # needed, e.g. to compute Grueneisen parameter etc + # force_constants: Optional[ForceConstants] = Field( + # None, description="Force constants between every pair of atoms in the structure" + # ) + # + # born: Optional[list[Matrix3D]] = Field( + # None, + # description="born charges as computed from phonopy. Only for symmetrically " + # "different atoms", + # ) + # + # epsilon_static: Optional[Matrix3D] = Field( + # None, description="The high-frequency dielectric constant" + # ) + # + # supercell_matrix: Matrix3D = Field("matrix describing the supercell") + # primitive_matrix: Matrix3D = Field( + # "matrix describing relationship to primitive cell" + # ) + # + # code: str = Field("String describing the code for the computation") + # + # phonopy_settings: PhononComputationalSettings = Field( + # "Field including settings for Phonopy" + # ) + # + # thermal_displacement_data: Optional[ThermalDisplacementData] = Field( + # "Includes all data of the computation of the thermal displacements" + # ) + # + # jobdirs: Optional[PhononJobDirs] = Field( + # "Field including all relevant job directories" + # ) + # + # uuids: Optional[PhononUUIDs] = Field("Field including all relevant uuids") @classmethod - def from_forces_born( - cls, - structure: Structure, - supercell_matrix: np.array, - displacement: float, - sym_reduce: bool, - symprec: float, - use_symmetrized_structure: Union[str, None], - kpath_scheme: str, - code: str, - displacement_data: dict[str, list], - total_dft_energy: float, - epsilon_static: Matrix3D = None, - born: Matrix3D = None, - stress: Matrix3D = None, - **kwargs, - ) -> Self: - """Generate collection of phonon data. + def from_phonon_runs(cls, structure: Structure, + volumes, + temperatures, electronic_energies, + free_energies, + heat_capacities, + entropies, + stresses, + **kwargs, ) -> Self: + """Generate qha results. Parameters ---------- structure: Structure object - supercell_matrix: numpy array describing the supercell - displacement: float - size of displacement in angstrom - sym_reduce: bool - if True, phonopy will use symmetry - symprec: float - precision to determine kpaths, - primitive cells and symmetry in phonopy and pymatgen - use_symmetrized_structure: str - primitive, conventional or None - kpath_scheme: str - kpath scheme to generate phonon band structure - code: str - which code was used for computation - displacement_data: - output of the displacement data - total_dft_energy: float - total energy in eV per cell - epsilon_static: Matrix3D - The high-frequency dielectric constant - born: Matrix3D - born charges **kwargs: additional arguments """ - factor = get_factor(code) - # This opens the opportunity to add support for other codes - # that are supported by phonopy - - cell = get_phonopy_structure(structure) - - if use_symmetrized_structure == "primitive": - primitive_matrix: Union[np.ndarray, str] = np.eye(3) - else: - primitive_matrix = "auto" - - # TARP: THIS IS BAD! Including for discussions sake - if cell.magnetic_moments is not None and primitive_matrix == "auto": - if np.any(cell.magnetic_moments != 0.0): - raise ValueError( - "For materials with magnetic moments, " - "use_symmetrized_structure must be 'primitive'" - ) - cell.magnetic_moments = None - - phonon = Phonopy( - cell, - supercell_matrix, - primitive_matrix=primitive_matrix, - factor=factor, - symprec=symprec, - is_symmetry=sym_reduce, - ) - phonon.generate_displacements(distance=displacement) - set_of_forces = [np.array(forces) for forces in displacement_data["forces"]] - - if born is not None and epsilon_static is not None: - if len(structure) == len(born): - borns, epsilon = symmetrize_borns_and_epsilon( - ucell=phonon.unitcell, - borns=np.array(born), - epsilon=np.array(epsilon_static), - symprec=symprec, - primitive_matrix=phonon.primitive_matrix, - supercell_matrix=phonon.supercell_matrix, - is_symmetry=kwargs.get("symmetrize_born", True), - ) - else: - raise ValueError( - "Number of born charges does not agree with number of atoms" - ) - if code == "vasp" and not np.all(np.isclose(borns, 0.0)): - phonon.nac_params = { - "born": borns, - "dielectric": epsilon, - "factor": 14.399652, - } - # Other codes could be added here - else: - borns = None - epsilon = None - - # Produces all force constants - phonon.produce_force_constants(forces=set_of_forces) - - # with phonopy.load("phonopy.yaml") the phonopy API can be used - phonon.save("phonopy.yaml") - - # get phonon band structure - kpath_dict, kpath_concrete = PhononBSDOSDoc.get_kpath( - structure=get_pmg_structure(phonon.primitive), - kpath_scheme=kpath_scheme, - symprec=symprec, - ) - - npoints_band = kwargs.get("npoints_band", 101) - qpoints, connections = get_band_qpoints_and_path_connections( - kpath_concrete, npoints=kwargs.get("npoints_band", 101) - ) - - # phonon band structures will always be computed - filename_band_yaml = "phonon_band_structure.yaml" - - # TODO: potentially add kwargs to avoid computation of eigenvectors - phonon.run_band_structure( - qpoints, - path_connections=connections, - with_eigenvectors=kwargs.get("band_structure_eigenvectors", False), - is_band_connection=kwargs.get("band_structure_eigenvectors", False), - ) - phonon.write_yaml_band_structure(filename=filename_band_yaml) - bs_symm_line = get_ph_bs_symm_line( - filename_band_yaml, labels_dict=kpath_dict, has_nac=born is not None - ) - new_plotter = PhononBSPlotter(bs=bs_symm_line) - new_plotter.save_plot( - filename=kwargs.get("filename_bs", "phonon_band_structure.pdf"), - units=kwargs.get("units", "THz"), - ) - - # will determine if imaginary modes are present in the structure - imaginary_modes = bs_symm_line.has_imaginary_freq( - tol=kwargs.get("tol_imaginary_modes", 1e-5) - ) - - # gets data for visualization on website - yaml is also enough - if kwargs.get("band_structure_eigenvectors"): - bs_symm_line.write_phononwebsite("phonon_website.json") - - # get phonon density of states - filename_dos_yaml = "phonon_dos.yaml" - - kpoint_density_dos = kwargs.get("kpoint_density_dos", 7_000) - kpoint = Kpoints.automatic_density( - structure=get_pmg_structure(phonon.primitive), - kppa=kpoint_density_dos, - force_gamma=True, - ) - phonon.run_mesh(kpoint.kpts[0]) - phonon.run_total_dos() - phonon.write_total_dos(filename=filename_dos_yaml) - dos = get_ph_dos(filename_dos_yaml) - new_plotter_dos = PhononDosPlotter() - new_plotter_dos.add_dos(label="total", dos=dos) - new_plotter_dos.save_plot( - filename=kwargs.get("filename_dos", "phonon_dos.pdf"), - units=kwargs.get("units", "THz"), - ) - - # compute vibrational part of free energies per formula unit - temperature_range = np.arange( - kwargs.get("tmin", 0), kwargs.get("tmax", 500), kwargs.get("tstep", 10) - ) - - free_energies = [ - dos.helmholtz_free_energy( - temp=temp, structure=get_pmg_structure(phonon.primitive) - ) - for temp in temperature_range - ] - - entropies = [ - dos.entropy(temp=temp, structure=get_pmg_structure(phonon.primitive)) - for temp in temperature_range - ] - - internal_energies = [ - dos.internal_energy( - temp=temp, structure=get_pmg_structure(phonon.primitive) - ) - for temp in temperature_range - ] - - heat_capacities = [ - dos.cv(temp=temp, structure=get_pmg_structure(phonon.primitive)) - for temp in temperature_range - ] - - # will compute thermal displacement matrices - # for the primitive cell (phonon.primitive!) - # only this is available in phonopy - if kwargs.get("create_thermal_displacements"): - phonon.run_mesh( - kpoint.kpts[0], with_eigenvectors=True, is_mesh_symmetry=False - ) - freq_min_thermal_displacements = kwargs.get( - "freq_min_thermal_displacements", 0.0 - ) - phonon.run_thermal_displacement_matrices( - t_min=kwargs.get("tmin_thermal_displacements", 0), - t_max=kwargs.get("tmax_thermal_displacements", 500), - t_step=kwargs.get("tstep_thermal_displacements", 100), - freq_min=freq_min_thermal_displacements, - ) - - temperature_range_thermal_displacements = np.arange( - kwargs.get("tmin_thermal_displacements", 0), - kwargs.get("tmax_thermal_displacements", 500), - kwargs.get("tstep_thermal_displacements", 100), - ) - for idx, temp in enumerate(temperature_range_thermal_displacements): - phonon.thermal_displacement_matrices.write_cif( - phonon.primitive, idx, filename=f"tdispmat_{temp}K.cif" - ) - _disp_mat = phonon._thermal_displacement_matrices - tdisp_mat = _disp_mat.thermal_displacement_matrices.tolist() - - tdisp_mat_cif = _disp_mat.thermal_displacement_matrices_cif.tolist() - - else: - tdisp_mat = None - tdisp_mat_cif = None - - formula_units = ( - structure.composition.num_atoms - / structure.composition.reduced_composition.num_atoms - ) - - total_dft_energy_per_formula_unit = ( - total_dft_energy / formula_units if total_dft_energy is not None else None - ) - - volume_per_formula_unit = ( - structure.volume / formula_units - ) - - - return cls.from_structure( - structure=structure, - meta_structure=structure, - phonon_bandstructure=bs_symm_line, - phonon_dos=dos, - free_energies=free_energies, - internal_energies=internal_energies, - heat_capacities=heat_capacities, - entropies=entropies, - temperatures=temperature_range.tolist(), - total_dft_energy=total_dft_energy_per_formula_unit, - volume_per_formula_unit=volume_per_formula_unit, - formula_units=formula_units, - has_imaginary_modes=imaginary_modes, - force_constants={"force_constants": phonon.force_constants.tolist()} - if kwargs["store_force_constants"] - else None, - born=borns.tolist() if borns is not None else None, - stress=stress if stress is not None else None, - epsilon_static=epsilon.tolist() if epsilon is not None else None, - supercell_matrix=phonon.supercell_matrix.tolist(), - primitive_matrix=phonon.primitive_matrix.tolist(), - code=code, - thermal_displacement_data={ - "temperatures_thermal_displacements": temperature_range_thermal_displacements.tolist(), # noqa: E501 - "thermal_displacement_matrix_cif": tdisp_mat_cif, - "thermal_displacement_matrix": tdisp_mat, - "freq_min_thermal_displacements": freq_min_thermal_displacements, - } - if kwargs.get("create_thermal_displacements") - else None, - jobdirs={ - "displacements_job_dirs": displacement_data["dirs"], - "static_run_job_dir": kwargs["static_run_job_dir"], - "born_run_job_dir": kwargs["born_run_job_dir"], - "optimization_run_job_dir": kwargs["optimization_run_job_dir"], - "taskdoc_run_job_dir": str(Path.cwd()), - }, - uuids={ - "displacements_uuids": displacement_data["uuids"], - "born_run_uuid": kwargs["born_run_uuid"], - "optimization_run_uuid": kwargs["optimization_run_uuid"], - "static_run_uuid": kwargs["static_run_uuid"], - }, - phonopy_settings={ - "npoints_band": npoints_band, - "kpath_scheme": kpath_scheme, - "kpoint_density_dos": kpoint_density_dos, - }, - ) - - @staticmethod - def get_kpath( - structure: Structure, kpath_scheme: str, symprec: float, **kpath_kwargs - ) -> tuple: - """Get high-symmetry points in k-space in phonopy format. - - Parameters - ---------- - structure: Structure Object - kpath_scheme: str - string describing kpath - symprec: float - precision for symmetry determination - **kpath_kwargs: - additional parameters that can be passed to this method as a dict - """ - if kpath_scheme in ("setyawan_curtarolo", "latimer_munro", "hinuma"): - high_symm_kpath = HighSymmKpath( - structure, path_type=kpath_scheme, symprec=symprec, **kpath_kwargs - ) - kpath = high_symm_kpath.kpath - elif kpath_scheme == "seekpath": - high_symm_kpath = KPathSeek(structure, symprec=symprec, **kpath_kwargs) - kpath = high_symm_kpath._kpath - - path = copy.deepcopy(kpath["path"]) + # put this into a schema and use this information there + # generate plots and save the data in a schema + qha = PhonopyQHA(volumes=np.array(volumes), electronic_energies=np.array(electronic_energies), + temperatures=np.array(temperatures), free_energy=np.array(free_energies), + cv=np.array(heat_capacities), entropy=np.array(entropies)) + + qha.plot_helmholtz_volume().savefig("helmholtzvolume.eps") + # qha.plot_volume_temperature().show() + qha.plot_thermal_expansion().savefig("thermalexpansion.eps") + # plot = qha.plot_volume_expansion() + # if plot: + # plot.show() + # qha.plot_gibbs_temperature().show() + # qha.plot_bulk_modulus_temperature().show() + # qha.plot_heat_capacity_P_numerical().show() + # qha.plot_heat_capacity_P_polyfit().show() + # qha.plot_gruneisen_temperature().show() + print(qha.thermal_expansion) + + return cls.from_structure(structure=structure, + meta_structure=structure) # TODO: should return some output doc # have to think about how it should look like # need to check - for set_idx, label_set in enumerate(kpath["path"]): - for lbl_idx, label in enumerate(label_set): - path[set_idx][lbl_idx] = kpath["kpoints"][label] - return kpath["kpoints"], path diff --git a/tests/common/schemas/test_qha.py b/tests/common/schemas/test_qha.py index c7f7dc8427..1b232c2886 100644 --- a/tests/common/schemas/test_qha.py +++ b/tests/common/schemas/test_qha.py @@ -3,9 +3,10 @@ from yaml import CLoader as Loader from atomate2.common.jobs.phonons import PhononBSDOSDoc +from atomate2.common.jobs.qha import PhononQHADoc from atomate2.common.jobs.qha import analyze_free_energy - +from pymatgen.core.structure import Structure def test_analyze_free_energy(clean_dir, test_dir): # The following code and the test files have been adapted from Phonopy # Copyright (C) 2015 Atsushi Togo @@ -42,6 +43,8 @@ def test_analyze_free_energy(clean_dir, test_dir): # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. + structure=Structure.from_file(f"{test_dir}/forcefields/qha/POSCAR") + volumes = [] energies = [] for line in open(f"{test_dir}/forcefields/qha/e-v.dat"): @@ -62,10 +65,8 @@ def test_analyze_free_energy(clean_dir, test_dir): PhononBSDOSDoc(free_energies=fe, heat_capacities=cv, entropies=entropy, temperatures=temperatures, total_dft_energy=energy, volume_per_formula_unit=volume, formula_units=1)) - job = analyze_free_energy(phonon_docs) + job = analyze_free_energy(phonon_docs, structure) + + responses=run_locally(job, create_folders=True) - responses=run_locally(job) - print(responses) - result = responses[job.uuid][1].output - assert result == False - #assert isinstance(result, QHADoc) + assert isinstance(responses[job.uuid][1].output, PhononQHADoc) diff --git a/tests/test_data/forcefields/qha/POSCAR b/tests/test_data/forcefields/qha/POSCAR new file mode 100644 index 0000000000..c225b5785d --- /dev/null +++ b/tests/test_data/forcefields/qha/POSCAR @@ -0,0 +1,16 @@ +Al + 1.00000000000000 + 4.0393282180880821 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 4.0393282180880821 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 4.0393282180880821 + 4 +Direct + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 From dedfe619746f424a757bc62c94b29e7611c64382 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 27 Jun 2024 20:47:18 +0200 Subject: [PATCH 12/18] fix sorting --- src/atomate2/common/flows/qha.py | 2 +- src/atomate2/common/jobs/qha.py | 20 +++- src/atomate2/common/schemas/qha.py | 130 ++++++++------------------ src/atomate2/forcefields/flows/qha.py | 2 +- 4 files changed, 59 insertions(+), 95 deletions(-) diff --git a/src/atomate2/common/flows/qha.py b/src/atomate2/common/flows/qha.py index 24309eb102..3fc56aa1c7 100644 --- a/src/atomate2/common/flows/qha.py +++ b/src/atomate2/common/flows/qha.py @@ -97,7 +97,7 @@ def make(self, structure: Structure, prev_dir: str | Path = None) -> Flow: # Todo: reuse postprocessor from equation of state to make fits of free energy curves # get free energy fits and perform qha - analysis = analyze_free_energy(phonon_jobs.output) + analysis = analyze_free_energy(phonon_jobs.output, structure=structure) diff --git a/src/atomate2/common/jobs/qha.py b/src/atomate2/common/jobs/qha.py index 4df0d69786..ea60e5e03b 100644 --- a/src/atomate2/common/jobs/qha.py +++ b/src/atomate2/common/jobs/qha.py @@ -76,16 +76,22 @@ def analyze_free_energy(phonon_outputs, structure) -> Flow: entropies = [] temperatures = [] + volume=[] + for output in phonon_outputs: + # check if imaginary modes + if not output.has_imaginary_modes: + volume.append(output.volume_per_formula_unit * output.formula_units) + for itemp, temp in enumerate(phonon_outputs[0].temperatures): temperatures.append(float(temp)) - volume = [] + sorted_volume = [] electronic_energies.append([]) free_energies.append([]) heat_capacities.append([]) entropies.append([]) stress = [] - for output in phonon_outputs: + for vol, output in sorted(zip(volume,phonon_outputs)): # check if imaginary modes if not output.has_imaginary_modes: electronic_energies[itemp].append(output.total_dft_energy * output.formula_units) @@ -93,9 +99,15 @@ def analyze_free_energy(phonon_outputs, structure) -> Flow: heat_capacities[itemp].append(output.heat_capacities[itemp] * output.formula_units) entropies[itemp].append(output.entropies[itemp] * output.formula_units) - volume.append(output.volume_per_formula_unit * output.formula_units) + sorted_volume.append(output.volume_per_formula_unit * output.formula_units) stress.append(output.stress) - return PhononQHADoc.from_phonon_runs(volumes=volume, free_energies=free_energies, electronic_energies=electronic_energies, + + + + print(sorted_volume) + print(electronic_energies) + print(free_energies) + return PhononQHADoc.from_phonon_runs(volumes=sorted_volume, free_energies=free_energies, electronic_energies=electronic_energies, entropies=entropies, heat_capacities=heat_capacities, stresses=stress, temperatures=temperatures, structure=structure) diff --git a/src/atomate2/common/schemas/qha.py b/src/atomate2/common/schemas/qha.py index 4347551f6c..51aa689b91 100644 --- a/src/atomate2/common/schemas/qha.py +++ b/src/atomate2/common/schemas/qha.py @@ -37,83 +37,21 @@ class PhononQHADoc(StructureMetadata, extra="allow"): # type: ignore[call-arg] structure: Optional[Structure] = Field(None, description="Structure of Materials Project.") - # free_energies: Optional[list[float]] = Field( - # None, - # description="vibrational part of the free energies in J/mol per " - # "formula unit for temperatures in temperature_list", - # ) - # - # heat_capacities: Optional[list[float]] = Field( - # None, - # description="heat capacities in J/K/mol per " - # "formula unit for temperatures in temperature_list", - # ) - # - # internal_energies: Optional[list[float]] = Field( - # None, - # description="internal energies in J/mol per " - # "formula unit for temperatures in temperature_list", - # ) - # entropies: Optional[list[float]] = Field( - # None, - # description="entropies in J/(K*mol) per formula unit" - # "for temperatures in temperature_list ", - # ) - # - # temperatures: Optional[list[int]] = Field( - # None, - # description="temperatures at which the vibrational" - # " part of the free energies" - # " and other properties have been computed", - # ) - # - # total_dft_energy: Optional[float] = Field("total DFT energy per formula unit in eV") - # - # stress: Optional[Matrix3D] = Field("The stress on the structure.") - # - # volume_per_formula_unit: Optional[float] = Field("volume per formula unit in Angstrom**3") - # - # formula_units: Optional[int] = Field("Formula units per cell") - # - # has_imaginary_modes: Optional[bool] = Field( - # None, description="if true, structure has imaginary modes" - # ) - # - # # needed, e.g. to compute Grueneisen parameter etc - # force_constants: Optional[ForceConstants] = Field( - # None, description="Force constants between every pair of atoms in the structure" - # ) - # - # born: Optional[list[Matrix3D]] = Field( - # None, - # description="born charges as computed from phonopy. Only for symmetrically " - # "different atoms", - # ) - # - # epsilon_static: Optional[Matrix3D] = Field( - # None, description="The high-frequency dielectric constant" - # ) - # - # supercell_matrix: Matrix3D = Field("matrix describing the supercell") - # primitive_matrix: Matrix3D = Field( - # "matrix describing relationship to primitive cell" - # ) - # - # code: str = Field("String describing the code for the computation") - # - # phonopy_settings: PhononComputationalSettings = Field( - # "Field including settings for Phonopy" - # ) - # - # thermal_displacement_data: Optional[ThermalDisplacementData] = Field( - # "Includes all data of the computation of the thermal displacements" - # ) - # - # jobdirs: Optional[PhononJobDirs] = Field( - # "Field including all relevant job directories" - # ) - # - # uuids: Optional[PhononUUIDs] = Field("Field including all relevant uuids") + temperatures: Optional[list[float]] = Field(None, description="temperatures at which the vibrational" + " part of the free energies" + " and other properties have been computed", ) + + # bulk_modulus: Optional[list[float]] = Field(None, description="") + # thermal_expansion: Optional[list[float]] = Field(None, description="") + # helmholtz_volume: Optional[list[float]] = Field(None, description="") + # volume_temperature: Optional[list[float]] = Field(None, description="") + # gibbs_temperature: Optional[list[float]] = Field(None, description="") + # bulk_modulus_temperature: Optional[list[float]] = Field(None, description="") + # heat_capacity_P_numerical: Optional[list[float]] = Field(None, description="") + # heat_capacity_P_polyfit: Optional[list[float]] = Field(None, description="") + # gruneisen_temperature: Optional[list[float]] = Field(None, description="") + + @classmethod def from_phonon_runs(cls, structure: Structure, @@ -132,25 +70,39 @@ def from_phonon_runs(cls, structure: Structure, **kwargs: additional arguments """ + # TODO: figure out how to treat the stresses! + # put this into a schema and use this information there # generate plots and save the data in a schema qha = PhonopyQHA(volumes=np.array(volumes), electronic_energies=np.array(electronic_energies), temperatures=np.array(temperatures), free_energy=np.array(free_energies), cv=np.array(heat_capacities), entropy=np.array(entropies)) - qha.plot_helmholtz_volume().savefig("helmholtzvolume.eps") - # qha.plot_volume_temperature().show() - qha.plot_thermal_expansion().savefig("thermalexpansion.eps") - # plot = qha.plot_volume_expansion() - # if plot: - # plot.show() - # qha.plot_gibbs_temperature().show() - # qha.plot_bulk_modulus_temperature().show() - # qha.plot_heat_capacity_P_numerical().show() - # qha.plot_heat_capacity_P_polyfit().show() - # qha.plot_gruneisen_temperature().show() print(qha.thermal_expansion) + # create some plots here + qha.plot_helmholtz_volume().savefig("helmholtz_volume.eps") + qha.plot_volume_temperature().savefig("volume_temperature.eps") + qha.plot_thermal_expansion().savefig("thermal_expansion.eps") + qha.plot_gibbs_temperature().savefig("gibbs_temperature.eps") + qha.plot_bulk_modulus_temperature().savefig("bulk_modulus_temperature.eps") + qha.plot_heat_capacity_P_numerical().savefig("heat_capacity_P_numerical.eps") + qha.plot_heat_capacity_P_polyfit().savefig("heat_capacity_P_polyfit.eps") + qha.plot_gruneisen_temperature().savefig("gruneisen_temperature.eps") + + return cls.from_structure(structure=structure, - meta_structure=structure) # TODO: should return some output doc # have to think about how it should look like # need to check + meta_structure=structure, + # bulk_modulus = qha.bulk_modulus, + # thermal_expansion=qha.thermal_expansion, + # helmholtz_volume=qha.helmholtz_volume, + # volume_temperature=qha.volume_temperature, + # gibbs_temperature=qha.gibbs_temperature, + # bulk_modulus_temperature=qha.bulk_modulus_temperature, + # heat_capacity_P_numerical=qha.heat_capacity_P_numerical, + # heat_capacity_P_polyfit=qha.heat_capacity_P_polyfit, + # gruneisen_temperature=qha.gruneisen_temperature, + + + ) # TODO: should return some output doc # have to think about how it should look like # need to check diff --git a/src/atomate2/forcefields/flows/qha.py b/src/atomate2/forcefields/flows/qha.py index 63679bea5f..381865267a 100644 --- a/src/atomate2/forcefields/flows/qha.py +++ b/src/atomate2/forcefields/flows/qha.py @@ -54,7 +54,7 @@ class CHGNetQhaMaker(CommonQhaMaker): # TODO understand why inheritance does not work here? eos_relax_maker: Maker = field(default_factory=lambda: CHGNetRelaxMaker(relax_cell=False)) static_maker: Maker = None - phonon_maker: Maker = field(default_factory=PhononMaker) + phonon_maker: Maker = field(default_factory=lambda: PhononMaker(bulk_relax_maker=CHGNetRelaxMaker(relax_cell=False, relax_kwargs={"fmax": 0.00001}) )) linear_strain: tuple[float, float] = (-0.05, 0.05) number_of_frames: int = 6 # postprocessor: EOSPostProcessor = field(default_factory=PostProcessEosEnergy) From 11dd4ebc88710c64d873a9913d9a9c4f6c2d53ab Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 27 Jun 2024 21:05:23 +0200 Subject: [PATCH 13/18] commit first running workflow --- src/atomate2/common/jobs/qha.py | 3 --- src/atomate2/common/schemas/qha.py | 1 - 2 files changed, 4 deletions(-) diff --git a/src/atomate2/common/jobs/qha.py b/src/atomate2/common/jobs/qha.py index ea60e5e03b..7b6b46b621 100644 --- a/src/atomate2/common/jobs/qha.py +++ b/src/atomate2/common/jobs/qha.py @@ -104,9 +104,6 @@ def analyze_free_energy(phonon_outputs, structure) -> Flow: - print(sorted_volume) - print(electronic_energies) - print(free_energies) return PhononQHADoc.from_phonon_runs(volumes=sorted_volume, free_energies=free_energies, electronic_energies=electronic_energies, entropies=entropies, heat_capacities=heat_capacities, stresses=stress, temperatures=temperatures, structure=structure) diff --git a/src/atomate2/common/schemas/qha.py b/src/atomate2/common/schemas/qha.py index 51aa689b91..264d97b4e1 100644 --- a/src/atomate2/common/schemas/qha.py +++ b/src/atomate2/common/schemas/qha.py @@ -78,7 +78,6 @@ def from_phonon_runs(cls, structure: Structure, temperatures=np.array(temperatures), free_energy=np.array(free_energies), cv=np.array(heat_capacities), entropy=np.array(entropies)) - print(qha.thermal_expansion) # create some plots here qha.plot_helmholtz_volume().savefig("helmholtz_volume.eps") qha.plot_volume_temperature().savefig("volume_temperature.eps") From 3971814000e7840071edba331a5206e2fb3450de Mon Sep 17 00:00:00 2001 From: JaGeo Date: Thu, 27 Jun 2024 21:48:00 +0200 Subject: [PATCH 14/18] fix more units --- src/atomate2/common/jobs/qha.py | 3 ++- src/atomate2/common/schemas/qha.py | 42 ++++++++++++++---------------- tests/common/schemas/test_qha.py | 2 +- 3 files changed, 22 insertions(+), 25 deletions(-) diff --git a/src/atomate2/common/jobs/qha.py b/src/atomate2/common/jobs/qha.py index 7b6b46b621..39e8f0c598 100644 --- a/src/atomate2/common/jobs/qha.py +++ b/src/atomate2/common/jobs/qha.py @@ -95,7 +95,8 @@ def analyze_free_energy(phonon_outputs, structure) -> Flow: # check if imaginary modes if not output.has_imaginary_modes: electronic_energies[itemp].append(output.total_dft_energy * output.formula_units) - free_energies[itemp].append(output.free_energies[itemp] * output.formula_units) + # convert from J/mol in kJ/mol + free_energies[itemp].append(output.free_energies[itemp] * output.formula_units/1000.0) heat_capacities[itemp].append(output.heat_capacities[itemp] * output.formula_units) entropies[itemp].append(output.entropies[itemp] * output.formula_units) diff --git a/src/atomate2/common/schemas/qha.py b/src/atomate2/common/schemas/qha.py index 264d97b4e1..a71338f849 100644 --- a/src/atomate2/common/schemas/qha.py +++ b/src/atomate2/common/schemas/qha.py @@ -41,16 +41,15 @@ class PhononQHADoc(StructureMetadata, extra="allow"): # type: ignore[call-arg] " part of the free energies" " and other properties have been computed", ) - # bulk_modulus: Optional[list[float]] = Field(None, description="") - # thermal_expansion: Optional[list[float]] = Field(None, description="") - # helmholtz_volume: Optional[list[float]] = Field(None, description="") - # volume_temperature: Optional[list[float]] = Field(None, description="") - # gibbs_temperature: Optional[list[float]] = Field(None, description="") - # bulk_modulus_temperature: Optional[list[float]] = Field(None, description="") - # heat_capacity_P_numerical: Optional[list[float]] = Field(None, description="") - # heat_capacity_P_polyfit: Optional[list[float]] = Field(None, description="") - # gruneisen_temperature: Optional[list[float]] = Field(None, description="") - + bulk_modulus: Optional[list[float]] = Field(None, description="") + thermal_expansion: Optional[list[float]] = Field(None, description="") + helmholtz_volume: Optional[list[list[float]]] = Field(None, description="") + volume_temperature: Optional[list[float]] = Field(None, description="") + gibbs_temperature: Optional[list[float]] = Field(None, description="") + bulk_modulus_temperature: Optional[list[float]] = Field(None, description="") + heat_capacity_P_numerical: Optional[list[float]] = Field(None, description="") + heat_capacity_P_polyfit: Optional[list[float]] = Field(None, description="") + gruneisen_temperature: Optional[list[float]] = Field(None, description="") @classmethod @@ -85,23 +84,20 @@ def from_phonon_runs(cls, structure: Structure, qha.plot_gibbs_temperature().savefig("gibbs_temperature.eps") qha.plot_bulk_modulus_temperature().savefig("bulk_modulus_temperature.eps") qha.plot_heat_capacity_P_numerical().savefig("heat_capacity_P_numerical.eps") - qha.plot_heat_capacity_P_polyfit().savefig("heat_capacity_P_polyfit.eps") + #qha.plot_heat_capacity_P_polyfit().savefig("heat_capacity_P_polyfit.eps") qha.plot_gruneisen_temperature().savefig("gruneisen_temperature.eps") return cls.from_structure(structure=structure, meta_structure=structure, - # bulk_modulus = qha.bulk_modulus, - # thermal_expansion=qha.thermal_expansion, - # helmholtz_volume=qha.helmholtz_volume, - # volume_temperature=qha.volume_temperature, - # gibbs_temperature=qha.gibbs_temperature, - # bulk_modulus_temperature=qha.bulk_modulus_temperature, - # heat_capacity_P_numerical=qha.heat_capacity_P_numerical, - # heat_capacity_P_polyfit=qha.heat_capacity_P_polyfit, - # gruneisen_temperature=qha.gruneisen_temperature, - - - ) # TODO: should return some output doc # have to think about how it should look like # need to check + bulk_modulus = qha.bulk_modulus, + thermal_expansion=qha.thermal_expansion, + helmholtz_volume=qha.helmholtz_volume, + volume_temperature=qha.volume_temperature, + gibbs_temperature=qha.gibbs_temperature, + bulk_modulus_temperature=qha.bulk_modulus_temperature, + heat_capacity_P_numerical=qha.heat_capacity_P_numerical, + gruneisen_temperature=qha.gruneisen_temperature, + ) diff --git a/tests/common/schemas/test_qha.py b/tests/common/schemas/test_qha.py index 1b232c2886..df33055a41 100644 --- a/tests/common/schemas/test_qha.py +++ b/tests/common/schemas/test_qha.py @@ -59,7 +59,7 @@ def test_analyze_free_energy(clean_dir, test_dir): temperatures = [v["temperature"] for v in thermal_properties] cv = [v["heat_capacity"] for v in thermal_properties] entropy = [v["entropy"] for v in thermal_properties] - fe = [v["free_energy"] for v in thermal_properties] + fe = [v["free_energy"]*1000.0 for v in thermal_properties] phonon_docs.append( PhononBSDOSDoc(free_energies=fe, heat_capacities=cv, entropies=entropy, temperatures=temperatures, From c9939f94538ad9a49f0d4cf1a64013fd7c450a1d Mon Sep 17 00:00:00 2001 From: JaGeo Date: Fri, 28 Jun 2024 09:09:39 +0200 Subject: [PATCH 15/18] Restructure workflow --- src/atomate2/common/flows/qha.py | 36 ++++++++--- src/atomate2/common/jobs/qha.py | 13 ++-- src/atomate2/common/schemas/qha.py | 11 ++-- src/atomate2/forcefields/flows/qha.py | 22 +++++-- tests/forcefields/flows/test_qha.py | 87 +++++++++++++++++++++++++++ 5 files changed, 142 insertions(+), 27 deletions(-) create mode 100644 tests/forcefields/flows/test_qha.py diff --git a/src/atomate2/common/flows/qha.py b/src/atomate2/common/flows/qha.py index 3fc56aa1c7..41ea23abb2 100644 --- a/src/atomate2/common/flows/qha.py +++ b/src/atomate2/common/flows/qha.py @@ -13,7 +13,7 @@ from atomate2.common.flows.eos import CommonEosMaker from atomate2.common.flows.phonons import BasePhononMaker from atomate2.common.jobs.qha import get_phonon_jobs, analyze_free_energy - +from abc import ABC, abstractmethod if TYPE_CHECKING: from pathlib import Path @@ -24,7 +24,7 @@ @dataclass -class CommonQhaMaker(Maker): +class CommonQhaMaker(Maker,ABC): """ Use the quasi-harmonic approximation. @@ -64,13 +64,17 @@ class CommonQhaMaker(Maker): name: str = "QHA Maker" initial_relax_maker: Maker = None eos_relax_maker: Maker = None - static_maker: Maker = None - phonon_maker: Maker = None + # eos_maker_kwargs + # switch to initialize the static maker only + phonon_displacement_maker: Maker = None + phonon_static_maker: Maker = None + phonon_maker_kwargs: dict = field(default_factory=dict) linear_strain: tuple[float, float] = (-0.05, 0.05) number_of_frames: int = 6 - - # postprocessor: EOSPostProcessor = field(default_factory=PostProcessEosEnergy) - # _store_transformation_information: bool = False + t_max: float|None = None + pressure: float|None =None + # TODO: + ignore_imaginary_modes: bool = False def make(self, structure: Structure, prev_dir: str | Path = None) -> Flow: """Run an EOS flow. @@ -88,17 +92,29 @@ def make(self, structure: Structure, prev_dir: str | Path = None) -> Flow: """ # In this way, one can easily exchange makers and enforce postprocessor None self.eos = CommonEosMaker(initial_relax_maker=self.initial_relax_maker, eos_relax_maker=self.eos_relax_maker, - static_maker=self.static_maker, postprocessor=None, + static_maker=None, postprocessor=None, number_of_frames=self.number_of_frames) - + self.phonon_maker=self.initialize_phonon_maker(phonon_displacement_maker=self.phonon_displacement_maker, phonon_static_maker=self.phonon_static_maker, bulk_relax_maker=None, phonon_maker_kwargs=self.phonon_maker_kwargs) eos_job = self.eos.make(structure) # Todo: think about whether to keep the tight relax here phonon_jobs = get_phonon_jobs(self.phonon_maker, eos_job.output) # Todo: reuse postprocessor from equation of state to make fits of free energy curves # get free energy fits and perform qha - analysis = analyze_free_energy(phonon_jobs.output, structure=structure) + analysis = analyze_free_energy(phonon_jobs.output, structure=structure, t_max=self.t_max, pressure=self.pressure, ignore_imaginary_modes=self.ignore_imaginary_modes) return Flow([eos_job, phonon_jobs, analysis]) + + + @abstractmethod + def initialize_phonon_maker(self, phonon_displacement_maker, phonon_static_maker, bulk_relax_maker, phonon_maker_kwargs)->BasePhononMaker|None: + """ + + :param phonon_displacement_maker: + :param phonon_static_maker: + :param bulk_relax_maker: + :param phonon_maker_kwargs: + :return: + """ diff --git a/src/atomate2/common/jobs/qha.py b/src/atomate2/common/jobs/qha.py index 39e8f0c598..f69c39b7be 100644 --- a/src/atomate2/common/jobs/qha.py +++ b/src/atomate2/common/jobs/qha.py @@ -56,7 +56,7 @@ def get_phonon_jobs(phonon_maker, output: dict) -> Flow: @job( output_schema=PhononQHADoc, ) -def analyze_free_energy(phonon_outputs, structure) -> Flow: +def analyze_free_energy(phonon_outputs, structure, t_max=None, pressure=None, ignore_imaginary_modes=False) -> Flow: """ Job that analyzes the free energy from all phonon runs @@ -89,25 +89,24 @@ def analyze_free_energy(phonon_outputs, structure) -> Flow: free_energies.append([]) heat_capacities.append([]) entropies.append([]) - stress = [] for vol, output in sorted(zip(volume,phonon_outputs)): # check if imaginary modes - if not output.has_imaginary_modes: + if (not output.has_imaginary_modes) or ignore_imaginary_modes: + # TODO: check all units!!! electronic_energies[itemp].append(output.total_dft_energy * output.formula_units) # convert from J/mol in kJ/mol free_energies[itemp].append(output.free_energies[itemp] * output.formula_units/1000.0) heat_capacities[itemp].append(output.heat_capacities[itemp] * output.formula_units) entropies[itemp].append(output.entropies[itemp] * output.formula_units) - sorted_volume.append(output.volume_per_formula_unit * output.formula_units) - stress.append(output.stress) + return PhononQHADoc.from_phonon_runs(volumes=sorted_volume, free_energies=free_energies, electronic_energies=electronic_energies, - entropies=entropies, heat_capacities=heat_capacities, stresses=stress, - temperatures=temperatures, structure=structure) + entropies=entropies, heat_capacities=heat_capacities, + temperatures=temperatures, structure=structure, t_max=t_max, pressure=pressure) # @job # def get_qha_results(fit_output): diff --git a/src/atomate2/common/schemas/qha.py b/src/atomate2/common/schemas/qha.py index a71338f849..9bd1ebca74 100644 --- a/src/atomate2/common/schemas/qha.py +++ b/src/atomate2/common/schemas/qha.py @@ -50,7 +50,8 @@ class PhononQHADoc(StructureMetadata, extra="allow"): # type: ignore[call-arg] heat_capacity_P_numerical: Optional[list[float]] = Field(None, description="") heat_capacity_P_polyfit: Optional[list[float]] = Field(None, description="") gruneisen_temperature: Optional[list[float]] = Field(None, description="") - + pressure: Optional[float] = Field(None, description="Pressure at GPA at which Gibb's energy was computed") + t_max: Optional[float] = Field(None, description="Maximum temperature in K until which Free energy volume curves are evaluated") @classmethod def from_phonon_runs(cls, structure: Structure, @@ -59,7 +60,8 @@ def from_phonon_runs(cls, structure: Structure, free_energies, heat_capacities, entropies, - stresses, + t_max=None, + pressure=None, **kwargs, ) -> Self: """Generate qha results. @@ -69,13 +71,12 @@ def from_phonon_runs(cls, structure: Structure, **kwargs: additional arguments """ - # TODO: figure out how to treat the stresses! # put this into a schema and use this information there # generate plots and save the data in a schema qha = PhonopyQHA(volumes=np.array(volumes), electronic_energies=np.array(electronic_energies), temperatures=np.array(temperatures), free_energy=np.array(free_energies), - cv=np.array(heat_capacities), entropy=np.array(entropies)) + cv=np.array(heat_capacities), entropy=np.array(entropies), t_max=t_max, pressure=pressure) # create some plots here qha.plot_helmholtz_volume().savefig("helmholtz_volume.eps") @@ -99,5 +100,7 @@ def from_phonon_runs(cls, structure: Structure, bulk_modulus_temperature=qha.bulk_modulus_temperature, heat_capacity_P_numerical=qha.heat_capacity_P_numerical, gruneisen_temperature=qha.gruneisen_temperature, + pressure=pressure, + t_max=t_max, ) diff --git a/src/atomate2/forcefields/flows/qha.py b/src/atomate2/forcefields/flows/qha.py index 381865267a..8a687f8ba6 100644 --- a/src/atomate2/forcefields/flows/qha.py +++ b/src/atomate2/forcefields/flows/qha.py @@ -7,7 +7,7 @@ from typing import TYPE_CHECKING from atomate2.common.flows.eos import CommonEosMaker -from atomate2.forcefields.jobs import CHGNetRelaxMaker, M3GNetRelaxMaker, MACERelaxMaker +from atomate2.forcefields.jobs import CHGNetRelaxMaker, M3GNetRelaxMaker, MACERelaxMaker, CHGNetStaticMaker from atomate2.forcefields.flows.phonons import PhononMaker if TYPE_CHECKING: from pathlib import Path @@ -49,13 +49,23 @@ class CHGNetQhaMaker(CommonQhaMaker): # TODO: remove this when clash is fixed """ + # copy this to the common maker as well name: str = "CHGNet QHA Maker" initial_relax_maker: Maker = field(default_factory=CHGNetRelaxMaker) # TODO understand why inheritance does not work here? - eos_relax_maker: Maker = field(default_factory=lambda: CHGNetRelaxMaker(relax_cell=False)) - static_maker: Maker = None - phonon_maker: Maker = field(default_factory=lambda: PhononMaker(bulk_relax_maker=CHGNetRelaxMaker(relax_cell=False, relax_kwargs={"fmax": 0.00001}) )) + eos_relax_maker: Maker = field(default_factory=lambda: CHGNetRelaxMaker(relax_cell=False, relax_kwargs={"fmax": 0.00001})) + # eos_maker_kwargs + # switch to initialize the static maker only + phonon_displacement_maker: Maker = field(default_factory=CHGNetStaticMaker) + phonon_static_maker: Maker = field(default_factory=CHGNetStaticMaker) + phonon_maker_kwargs: dict = field(default_factory=dict) linear_strain: tuple[float, float] = (-0.05, 0.05) number_of_frames: int = 6 - # postprocessor: EOSPostProcessor = field(default_factory=PostProcessEosEnergy) - # _store_transformation_information: bool = False + pressure: float|None = None + t_max: float|None =None + ignore_imaginary_modes:bool = False + + def initialize_phonon_maker(self, phonon_displacement_maker, phonon_static_maker, bulk_relax_maker, + phonon_maker_kwargs) -> PhononMaker | None: + return PhononMaker(phonon_displacement_maker=phonon_displacement_maker,static_energy_maker=phonon_static_maker, + bulk_relax_maker=bulk_relax_maker, **phonon_maker_kwargs) diff --git a/tests/forcefields/flows/test_qha.py b/tests/forcefields/flows/test_qha.py new file mode 100644 index 0000000000..ecfe7139ab --- /dev/null +++ b/tests/forcefields/flows/test_qha.py @@ -0,0 +1,87 @@ +import os +from pathlib import Path + +import torch +from jobflow import run_locally +from numpy.testing import assert_allclose +from pymatgen.core.structure import Structure +from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine +from pymatgen.phonon.dos import PhononDos + +from atomate2.common.schemas.phonons import ( + PhononBSDOSDoc, + PhononComputationalSettings, + PhononJobDirs, + PhononUUIDs, +) +from atomate2.forcefields.flows.qha import CHGNetQhaMaker +from atomate2.common.schemas.qha import PhononQHADoc + + +def test_qha_dir(clean_dir, si_structure: Structure, tmp_path: Path): + # TODO brittle due to inability to adjust dtypes in CHGNetRelaxMaker + torch.set_default_dtype(torch.float32) + + # to do: make the workflow more adaptable, try to reduce run times + flow = CHGNetQhaMaker(number_of_frames=5, ignore_imaginary_modes=True, phonon_maker_kwargs={"min_length":10, "store_force_constants":False, "generate_frequencies_eigenvectors_kwargs":{"tol_imaginary_modes": 5e-1, "tmin":0, "tmax":1000, "tstep":10}}).make(si_structure) + + # run the flow or job and ensure that it finished running successfully + responses = run_locally(flow, create_folders=True, ensure_success=True) + + # # validate the outputs + ph_bs_dos_doc = responses[flow[-1].uuid][1].output + assert isinstance(ph_bs_dos_doc, PhononQHADoc) + # + # assert_allclose( + # ph_bs_dos_doc.free_energies, + # [5058.4521752, 4907.4957516, 3966.5493299, 2157.8178928, -357.5054580], + # atol=1000, + # ) + # + # ph_band_struct = ph_bs_dos_doc.phonon_bandstructure + # assert isinstance(ph_band_struct, PhononBandStructureSymmLine) + # + # ph_dos = ph_bs_dos_doc.phonon_dos + # assert isinstance(ph_dos, PhononDos) + # assert ph_bs_dos_doc.thermal_displacement_data is None + # assert isinstance(ph_bs_dos_doc.structure, Structure) + # assert_allclose(ph_bs_dos_doc.temperatures, [0, 100, 200, 300, 400]) + # assert ph_bs_dos_doc.force_constants is None + # assert isinstance(ph_bs_dos_doc.jobdirs, PhononJobDirs) + # assert isinstance(ph_bs_dos_doc.uuids, PhononUUIDs) + # assert_allclose(ph_bs_dos_doc.total_dft_energy, -5.37245798, 4) + # assert ph_bs_dos_doc.born is None + # assert ph_bs_dos_doc.epsilon_static is None + # assert_allclose( + # ph_bs_dos_doc.supercell_matrix, + # [[4.0, 0.0, 0.0], [0.0, 4.0, 0.0], [0.0, 0.0, 4.0]], + # ) + # assert_allclose( + # ph_bs_dos_doc.primitive_matrix, + # ((0, 0.5, 0.5), (0.5, 0.0, 0.5), (0.5, 0.5, 0.0)), + # atol=1e-8, + # ) + # assert ph_bs_dos_doc.code == "forcefields" + # assert isinstance(ph_bs_dos_doc.phonopy_settings, PhononComputationalSettings) + # assert ph_bs_dos_doc.phonopy_settings.npoints_band == 101 + # assert ph_bs_dos_doc.phonopy_settings.kpath_scheme == "seekpath" + # assert ph_bs_dos_doc.phonopy_settings.kpoint_density_dos == 7_000 + # assert_allclose( + # ph_bs_dos_doc.entropies, + # [0.0, 4.78393981, 13.99318695, 21.88641334, 28.19110667], + # atol=2, + # ) + # assert_allclose( + # ph_bs_dos_doc.heat_capacities, + # [0.0, 8.86060586, 17.55758943, 21.08903916, 22.62587271], + # atol=2, + # ) + # assert_allclose( + # ph_bs_dos_doc.internal_energies, + # [5058.44158791, 5385.88058579, 6765.19854165, 8723.78588089, 10919.0199409], + # atol=1000, + # ) + # + # # check phonon plots exist + # assert os.path.isfile(filename_bs) + # assert os.path.isfile(filename_dos) From f40087077fdb4d07daf818ddeaef27b594466639 Mon Sep 17 00:00:00 2001 From: JaGeo Date: Fri, 28 Jun 2024 12:36:22 +0200 Subject: [PATCH 16/18] Fix some linting problems --- atoms.traj | Bin 0 -> 33924 bytes inset_write/Input_Dict | 27 + .../bulk_modulus_temperature.eps | 1225 +++ .../gibbs_temperature.eps | 1239 +++ .../gruneisen_temperature.eps | 1182 +++ .../heat_capacity_P_numerical.eps | 1470 +++ .../helmholtz_volume.eps | 8767 +++++++++++++++++ .../thermal_expansion.eps | 1361 +++ .../volume_temperature.eps | 1278 +++ .../FW.json.gz | Bin 0 -> 1305 bytes .../FW_submit.script.gz | Bin 0 -> 438 bytes .../custodian.json.gz | Bin 0 -> 328 bytes .../mol.qclog.gz | Bin 0 -> 602 bytes .../mol.qin.gz | Bin 0 -> 360 bytes .../mol.qin.orig.gz | Bin 0 -> 365 bytes .../mol.qout.gz | Bin 0 -> 6295 bytes .../FW.json.gz | Bin 0 -> 1234 bytes .../FW_submit.script.gz | Bin 0 -> 440 bytes .../custodian.json.gz | Bin 0 -> 328 bytes .../mol.qclog.gz | Bin 0 -> 602 bytes .../mol.qin.gz | Bin 0 -> 312 bytes .../mol.qin.orig.gz | Bin 0 -> 317 bytes .../mol.qout.gz | Bin 0 -> 11692 bytes .../FW.json.gz | Bin 0 -> 1230 bytes .../FW_submit.script.gz | Bin 0 -> 443 bytes 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