some rough draft of the commonmaker

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

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
+
+

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