diff --git a/inset_write/Input_Dict b/inset_write/Input_Dict new file mode 100644 index 0000000000..1b3ab091ec --- /dev/null +++ b/inset_write/Input_Dict @@ -0,0 +1,27 @@ +$molecule + 0 1 + O 0.0000000000 0.0000000000 0.1210000000 + H -0.7830000000 0.0000000000 -0.4850000000 + H 0.7830000000 0.0000000000 -0.4850000000 +$end + +$rem + job_type = sp + basis = def2-tzvppd + max_scf_cycles = 100 + gen_scfman = true + xc_grid = 3 + thresh = 14 + s2thresh = 16 + scf_algorithm = diis + resp_charges = true + symmetry = false + sym_ignore = true + method = wb97mv +$end + +$nbo +$end + +$geom_opt +$end diff --git a/output b/output new file mode 100644 index 0000000000..553f5b60aa --- /dev/null +++ b/output @@ -0,0 +1 @@ +No hook with id `../` in stage `pre-commit` diff --git a/src/atomate2/common/flows/eos.py b/src/atomate2/common/flows/eos.py index ec64d1988e..d83555ebc9 100644 --- a/src/atomate2/common/flows/eos.py +++ b/src/atomate2/common/flows/eos.py @@ -81,7 +81,9 @@ 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 } @@ -166,6 +168,8 @@ 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/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 new file mode 100644 index 0000000000..11d030f5c9 --- /dev/null +++ b/src/atomate2/common/flows/qha.py @@ -0,0 +1,158 @@ +"""Define common EOS flow agnostic to electronic-structure code.""" + +from __future__ import annotations + +from abc import ABC, abstractmethod +from dataclasses import dataclass, field +from typing import TYPE_CHECKING + +from jobflow import Flow, Maker + +from atomate2.common.flows.eos import CommonEosMaker +from atomate2.common.jobs.qha import analyze_free_energy, get_phonon_jobs + +if TYPE_CHECKING: + from pathlib import Path + + from pymatgen.core import Structure + + from atomate2.common.flows.phonons import BasePhononMaker + from atomate2.forcefields.jobs import ForceFieldRelaxMaker + from atomate2.vasp.jobs.base import BaseVaspMaker + + +@dataclass +class CommonQhaMaker(Maker, ABC): + """ + Use the quasi-harmonic approximation. + + First relax a structure. + 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 and + other thermodynamic properties available from + the quasi-harmonic approximation. + + 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).) + + Note: Magnetic Materials have never been computed with + this workflow. + + Parameters + ---------- + + name: str + initial_relax_maker: ForceFieldRelaxMaker | BaseVaspMaker + eos_relax_maker: ForceFieldRelaxMaker | BaseVaspMaker + phonon_displacement_maker: ForceFieldRelaxMaker | BaseVaspMaker + phonon_static_maker: ForceFieldRelaxMaker | BaseVaspMaker + phonon_maker_kwargs: dict + linear_strain: tuple[float, float] + number_of_frames: int + t_max: float | None + pressure: float | None + ignore_imaginary_modes: bool + + 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 + linear_strain: tuple[float, float] = (-0.05, 0.05) + number_of_frames: int = 6 + t_max: float | None = None + pressure: float | None = None + ignore_imaginary_modes: bool = False + """ + + name: str = "QHA Maker" + initial_relax_maker: ForceFieldRelaxMaker | BaseVaspMaker | None = None + eos_relax_maker: ForceFieldRelaxMaker | BaseVaspMaker | None = None + phonon_displacement_maker: ForceFieldRelaxMaker | BaseVaspMaker | None = None + phonon_static_maker: ForceFieldRelaxMaker | BaseVaspMaker | None = None + phonon_maker_kwargs: dict = field(default_factory=dict) + linear_strain: tuple[float, float] = (-0.05, 0.05) + number_of_frames: int = 6 + t_max: float | None = None + pressure: float | None = None + ignore_imaginary_modes: bool = False + # TODO: implement advanced handling of + # imaginary modes in phonon runs (i.e., fitting procedures) + + 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=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, + 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/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 new file mode 100644 index 0000000000..b5a621c698 --- /dev/null +++ b/src/atomate2/common/jobs/qha.py @@ -0,0 +1,167 @@ +"""Jobs for running qha calculations.""" + +from __future__ import annotations + +import logging +from typing import TYPE_CHECKING + +from jobflow import Flow, Response, job + +from atomate2.common.schemas.qha import PhononQHADoc + +if TYPE_CHECKING: + from pymatgen.core.structure import Structure + + from atomate2.common.schemas.phonons import PhononBSDOSDoc + +logger = logging.getLogger(__name__) + + +@job +def get_phonon_jobs(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"]: + phonon_job = phonon_maker.make(structure) + phonon_jobs.append(phonon_job) + outputs.append(phonon_job.output) + + return Response(replace=phonon_jobs, output=outputs) + + +@job( + output_schema=PhononQHADoc, +) +def analyze_free_energy( + phonon_outputs: list[PhononBSDOSDoc], + structure: Structure, + t_max: float = None, + pressure: float = None, + ignore_imaginary_modes: bool = False, +) -> 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 + electronic_energies: list[list[float]] = [] + free_energies: list[list[float]] = [] + heat_capacities: list[list[float]] = [] + entropies: list[list[float]] = [] + temperatures: list[float] = [] + + volume: list[float] = [] + 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)) + sorted_volume = [] + electronic_energies.append([]) + free_energies.append([]) + heat_capacities.append([]) + entropies.append([]) + + for vol, output in sorted(zip(volume, phonon_outputs)): + # check if 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 + ) + + return PhononQHADoc.from_phonon_runs( + volumes=sorted_volume, + free_energies=free_energies, + electronic_energies=electronic_energies, + entropies=entropies, + heat_capacities=heat_capacities, + temperatures=temperatures, + structure=structure, + t_max=t_max, + pressure=pressure, + ) + + +# @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/phonons.py b/src/atomate2/common/schemas/phonons.py index a594afa623..39354f4ff4 100644 --- a/src/atomate2/common/schemas/phonons.py +++ b/src/atomate2/common/schemas/phonons.py @@ -182,6 +182,14 @@ 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" ) @@ -237,6 +245,7 @@ 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. @@ -466,6 +475,8 @@ 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, @@ -477,11 +488,14 @@ 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, + 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(), diff --git a/src/atomate2/common/schemas/qha.py b/src/atomate2/common/schemas/qha.py new file mode 100644 index 0000000000..348d5e43f8 --- /dev/null +++ b/src/atomate2/common/schemas/qha.py @@ -0,0 +1,105 @@ +"""Schemas for phonon documents.""" + +import logging +from typing import Optional + +import numpy as np +from emmet.core.structure import StructureMetadata +from phonopy.api_qha import PhonopyQHA +from pydantic import Field +from pymatgen.core import Structure +from typing_extensions import Self + +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." + ) + + 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[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="") + 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, + volumes, + temperatures, + electronic_energies, + free_energies, + heat_capacities, + entropies, + t_max=None, + pressure=None, + **kwargs, + ) -> Self: + """Generate qha results. + + Parameters + ---------- + structure: Structure object + **kwargs: + additional arguments + """ + # 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), + t_max=t_max, + pressure=pressure, + ) + + # 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, + 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, + pressure=pressure, + t_max=t_max, + ) diff --git a/src/atomate2/forcefields/flows/qha.py b/src/atomate2/forcefields/flows/qha.py new file mode 100644 index 0000000000..abe661372b --- /dev/null +++ b/src/atomate2/forcefields/flows/qha.py @@ -0,0 +1,79 @@ +from __future__ import annotations + +from dataclasses import dataclass, field +from typing import TYPE_CHECKING + +from atomate2.common.flows.qha import CommonQhaMaker +from atomate2.forcefields.flows.phonons import PhononMaker +from atomate2.forcefields.jobs import CHGNetRelaxMaker, CHGNetStaticMaker + +if TYPE_CHECKING: + from jobflow import Maker + + +@dataclass +class CHGNetQhaMaker(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 + """ + + # 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, 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 + 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/common/schemas/test_qha.py b/tests/common/schemas/test_qha.py new file mode 100644 index 0000000000..61868a7b9f --- /dev/null +++ b/tests/common/schemas/test_qha.py @@ -0,0 +1,82 @@ +import yaml +from jobflow import run_locally +from pymatgen.core.structure import Structure +from yaml import CLoader as Loader + +from atomate2.common.jobs.phonons import PhononBSDOSDoc +from atomate2.common.jobs.qha import PhononQHADoc, 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. + + structure = Structure.from_file(f"{test_dir}/forcefields/qha/POSCAR") + + 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-{index!s}" + 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"] * 1000.0 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, structure) + + responses = run_locally(job, create_folders=True) + + assert isinstance(responses[job.uuid][1].output, PhononQHADoc) diff --git a/tests/forcefields/flows/test_qha.py b/tests/forcefields/flows/test_qha.py new file mode 100644 index 0000000000..f69a409d9e --- /dev/null +++ b/tests/forcefields/flows/test_qha.py @@ -0,0 +1,90 @@ +from pathlib import Path + +import torch +from jobflow import run_locally +from pymatgen.core.structure import Structure + +from atomate2.common.schemas.qha import PhononQHADoc +from atomate2.forcefields.flows.qha import CHGNetQhaMaker + + +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) 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 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 + +- 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heat_capacity: 68.4138978 + +- temperature: 158.0000000 + free_energy: 14.0964653 + entropy: 47.7008819 + heat_capacity: 69.0039366 + +- temperature: 160.0000000 + free_energy: 14.0001913 + entropy: 48.5724945 + heat_capacity: 69.5794486 + +- temperature: 162.0000000 + free_energy: 13.9021779 + entropy: 49.4403406 + heat_capacity: 70.1408216 + +- temperature: 164.0000000 + free_energy: 13.8024325 + entropy: 50.3043416 + heat_capacity: 70.6884351 + +- temperature: 166.0000000 + free_energy: 13.7009631 + entropy: 51.1644262 + heat_capacity: 71.2226609 + +- temperature: 168.0000000 + free_energy: 13.5977775 + entropy: 52.0205300 + heat_capacity: 71.7438623 + +- temperature: 170.0000000 + free_energy: 13.4928837 + entropy: 52.8725952 + heat_capacity: 72.2523942 + +- temperature: 172.0000000 + free_energy: 13.3862898 + entropy: 53.7205701 + heat_capacity: 72.7486033 + +- temperature: 174.0000000 + free_energy: 13.2780042 + entropy: 54.5644088 + heat_capacity: 73.2328276 + +- temperature: 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index 0000000000..22f1d2ed23 --- /dev/null +++ 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: 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: 0.1808744 + +- temperature: 18.0000000 + free_energy: 18.7276807 + entropy: 0.0847611 + heat_capacity: 0.2618521 + +- temperature: 20.0000000 + free_energy: 18.7274797 + entropy: 0.1175436 + heat_capacity: 0.3666245 + +- temperature: 22.0000000 + free_energy: 18.7272051 + entropy: 0.1584957 + heat_capacity: 0.5000528 + +- temperature: 24.0000000 + free_energy: 18.7268394 + entropy: 0.2089227 + heat_capacity: 0.6676443 + +- temperature: 26.0000000 + free_energy: 18.7263621 + entropy: 0.2702754 + heat_capacity: 0.8752957 + +- temperature: 28.0000000 + free_energy: 18.7257499 + entropy: 0.3441222 + heat_capacity: 1.1289329 + +- temperature: 30.0000000 + free_energy: 18.7249762 + entropy: 0.4321063 + heat_capacity: 1.4341255 + 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heat_capacity: 99.4525256 + +- temperature: 1992.0000000 + free_energy: -341.6464459 + entropy: 271.6039664 + heat_capacity: 99.4531685 + +- temperature: 1994.0000000 + free_energy: -342.1897537 + entropy: 271.7037692 + heat_capacity: 99.4538095 + +- temperature: 1996.0000000 + free_energy: -342.7332610 + entropy: 271.8034726 + heat_capacity: 99.4544486 + +- temperature: 1998.0000000 + free_energy: -343.2769675 + entropy: 271.9030768 + heat_capacity: 99.4550858 + +- temperature: 2000.0000000 + free_energy: -343.8208732 + entropy: 272.0025819 + heat_capacity: 99.4557211 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..c30cbc4924 --- /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: 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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: 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295.5983440 + heat_capacity: 99.5725503 + +- temperature: 2000.0000000 + free_energy: -391.4467304 + entropy: 295.6979666 + heat_capacity: 99.5729516 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..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 + 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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 + +- 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308.8463804 + heat_capacity: 99.6177832 diff --git a/tests/test_data/forcefields/qha/thermal_properties.yaml-3 b/tests/test_data/forcefields/qha/thermal_properties.yaml-3 new file mode 100644 index 0000000000..ea3223e567 --- /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: 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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 + +- 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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 + 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