[WIP] MPMorph Flows

src/atomate2/common/jobs/eos.py

@@ -358,3 +358,96 @@ def apply_strain_to_structure(structure: Structure, deformations: list) -> list:
         )
         transformations += [ts]
     return transformations
+
+
+def _apply_strain_to_structure(structure: Structure, deformations: list) -> list:
+    """
+    Apply strain(s) to input structure and return transformation(s) as list.
+
+    Parameters
+    ----------
+    structure: .Structure
+        Input structure to apply strain to
+    deformations: list[.Deformation]
+        A list of deformations to apply **independently** to the input
+        structure, in anticipation of performing an EOS fit.
+        Deformations should be of the form of a 3x3 matrix, e.g.,
+        [[1.2, 0., 0.], [0., 1.2, 0.], [0., 0., 1.2]]
+        or
+        ((1.2, 0., 0.), (0., 1.2, 0.), (0., 0., 1.2))
+
+    Returns
+    -------
+    list
+        A list of .TransformedStructure objects corresponding to the
+        list of input deformations.
+    """
+    transformations = []
+    for deformation in deformations:
+        # deform the structure
+        ts = TransformedStructure(
+            structure,
+            transformations=[DeformStructureTransformation(deformation=deformation)],
+        )
+        transformations += [ts]
+    return transformations
+
+
+class MPMorphPVPostProcess(PostProcessEosPressure):
+    """Modified  p(V) fit to accommodate MPMorph."""
+
+    def eval(self) -> None:
+        """Fit the input data to the Birch-Murnaghan pressure EOS."""
+        initial_pars = self._initial_fit()
+        for jobtype in self._use_job_types:
+            eos_params, ierr = leastsq(
+                self._objective, initial_pars[jobtype], args=(jobtype,)
+            )
+            self.results[jobtype]["EOS"] = {}
+            if ierr not in (1, 2, 3, 4):
+                self.results[jobtype]["EOS"]["exception"] = (
+                    "Optimal EOS parameters not found."
+                )
+            else:
+                for i, key in enumerate(["b0", "b1", "v0"]):
+                    self.results[jobtype]["EOS"][key] = eos_params[i]
+
+        self.results["V0"] = self.results[jobtype]["EOS"].get("v0")
+        self.results["Vmax"] = max(self.results["relax"]["volume"])
+        self.results["Vmin"] = min(self.results["relax"]["volume"])
+
+
+class MPMorphEVPostProcess(PostProcessEosEnergy):
+    """Modified  E(V) fit to accommodate MPMorph."""
+
+    eos_models: tuple[str, ...] = (
+        "vinet",
+        "birch_murnaghan",
+        "birch",
+        "pourier_tarantola",
+        "murnaghan",
+    )
+
+    def eval(self) -> None:
+        """Fit the input data to the Birch-Murnaghan pressure EOS."""
+        for jobtype in self._use_job_types:
+            self.results[jobtype]["EOS"] = {}
+            for eos_name in self.eos_models:
+                try:
+                    eos = EOS(eos_name=eos_name).fit(
+                        self.results[jobtype]["volume"], self.results[jobtype]["energy"]
+                    )
+                    self.results[jobtype]["EOS"][eos_name] = {
+                        **eos.results,
+                        "b0 GPa": float(eos.b0_GPa),
+                    }
+                except EOSError as exc:
+                    self.results[jobtype]["EOS"][eos_name] = {"exception": str(exc)}
+
+        for eos_func in self.eos_models:
+            if v0 := self.results[jobtype]["EOS"][eos_func].get("v0"):
+                self.results["V0"] = v0
+                break
+
+        self.results["Vmax"] = max(self.results["relax"]["volume"])
+        self.results["Vmin"] = min(self.results["relax"]["volume"])