Merge pull request #768 from fraricci/fix_magwf_static_2

Fix for MagneticOrderingsWF static only
hackingmaterials · Jul 25, 2023 · f4060e5 · f4060e5
2 parents 387938d + 0c100b6
commit f4060e5
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Showing 3 changed files with 8 additions and 6 deletions.
diff --git a/atomate/vasp/firetasks/parse_outputs.py b/atomate/vasp/firetasks/parse_outputs.py
@@ -1376,6 +1376,7 @@ def run_task(self, fw_spec):
                         {"wf_meta.wf_uuid": uuid, "task_label": optimize_task_label}
                     )
                 )
+
                 # used to determine if ordering changed during relaxation
                 # stored for checking suitable convergence is reached
                 energy_diff_relax_static = (
@@ -1384,6 +1385,7 @@ def run_task(self, fw_spec):
                 )
             else:
                 energy_diff_relax_static = None
+                optimize_task = d
 
             input_structure = Structure.from_dict(optimize_task["input"]["structure"])
             input_magmoms = optimize_task["input"]["incar"]["MAGMOM"]
@@ -1459,8 +1461,8 @@ def run_task(self, fw_spec):
                 d["calcs_reversed"][0]["output"]["outcar"]["total_magnetization"]
             )
             num_formula_units = sum(
-                d["calcs_reversed"][0]["composition_reduced"].values()
-            ) / sum(d["calcs_reversed"][0]["composition_unit_cell"].values())
+                d["calcs_reversed"][0]["composition_unit_cell"].values()
+            ) / sum(d["calcs_reversed"][0]["composition_reduced"].values())
             total_magnetization_per_formula_unit = (
                 total_magnetization / num_formula_units
             )

diff --git a/atomate/vasp/fireworks/core.py b/atomate/vasp/fireworks/core.py
@@ -341,7 +341,7 @@ def __init__(
             vasptodb_kwargs["additional_fields"] = {}
         vasptodb_kwargs["additional_fields"]["task_label"] = name
 
-        formula = structure.composition.reduced_formula if structure else "unknown"
+        formula = structure.composition.reduced_formula if structure is not None else "unknown"
         fw_name = f"{formula}-{name}"
 
         if spec_structure_key is not None:
@@ -364,7 +364,7 @@ def __init__(
                     CopyVaspOutputs(calc_loc=prev_calc_loc, contcar_to_poscar=True)
                 )
             t.append(WriteVaspStaticFromPrev(other_params=vasp_input_set_params))
-        elif structure:
+        elif structure is not None:
             vasp_input_set = vasp_input_set or MPStaticSet(
                 structure, **vasp_input_set_params
             )

diff --git a/atomate/vasp/workflows/base/magnetism.py b/atomate/vasp/workflows/base/magnetism.py
@@ -328,8 +328,8 @@ def _add_metadata(structure):
                         vasp_cmd=c["VASP_CMD"],
                         db_file=c["DB_FILE"],
                         name=name + " static",
-                        prev_calc_loc=True,
-                        parents=fws[-1],
+                        prev_calc_loc = True if not self.static else False,
+                        parents=fws[-1] if not self.static else None,
                         vasptodb_kwargs={"parse_chgcar": True, "parse_aeccar": True},
                     )
                 )