[Aborted] Feat: Add run types for GW calculations

emmet-core/emmet/core/vasp/calc_types/enums.py

@@ -75,6 +75,8 @@ class RunType(ValueEnum):
     vdW_DF2_U = "vdW-DF2+U"
     LDA = "LDA"
     LDA_U = "LDA+U"
+    G0W0_PBE = "G0W0-PBE"
+    G0W0_GGA = "G0W0-GGA"
 
     @classmethod
     def _missing_(cls, value):
@@ -98,6 +100,7 @@ class TaskType(ValueEnum):
     Deformation = "Deformation"
     Optic = "Optic"
     Molecular_Dynamics = "Molecular Dynamics"
+    GW_Band_Structure = "GW Band Structure"
     Unrecognized = "Unrecognized"
 
 
@@ -954,3 +957,5 @@ class CalcType(ValueEnum):
     LDA_U_Optic = "LDA+U Optic"
     LDA_U_Molecular_Dynamics = "LDA+U Molecular Dynamics"
     LDA_U_Unrecognized = "LDA+U Unrecognized"
+    G0W0_GGA_Band_Structure = "G0W0-GGA GW Band Structure"
+    G0W0_PBE_Band_Structure = "G0W0-PBE GW Band Structure"

emmet-core/emmet/core/vasp/calc_types/run_types.yaml

@@ -120,3 +120,12 @@ VDW:
     LASPH: true
     LUSE_VDW: true
     Zab_vdW: -1.8867
+GW:
+  G0W0-GGA:
+    ALGO: Gw0
+    NELM: 1
+    GGA: --
+  G0W0-PBE:
+    ALGO: Gw0
+    NELM: 1
+    GGA: PE

emmet-core/emmet/core/vasp/calc_types/utils.py

@@ -12,14 +12,18 @@
 __all__ = ["run_type", "task_type", "calc_type"]
 
 
-def run_type(parameters: Dict) -> RunType:
+def run_type(
+    parameters: Dict,
+    inputs: Dict[Literal["incar", "poscar", "kpoints", "potcar"], Dict] = None,
+) -> RunType:
     """
     Determine run type from the VASP parameters dict.
 
     This is adapted from pymatgen to be far less unstable
 
     Args:
         parameters: Dictionary of VASP parameters from vasprun.xml.
+        inputs: inputs dict with an incar, kpoints, potcar, and poscar dictionaries.
 
     Returns:
         The run type.
@@ -29,6 +33,10 @@ def run_type(parameters: Dict) -> RunType:
         TaskDocument.run_type, copy over LDAU* fields from the incar rather than trust
         parameters.
     """
+    incar = {}
+    if inputs is not None:
+        incar = inputs.get("incar", {})
+
     is_hubbard = "+U" if parameters.get("LDAU", False) else ""
 
     def _variant_equal(v1, v2) -> bool:
@@ -38,10 +46,11 @@ def _variant_equal(v1, v2) -> bool:
         return v1 == v2
 
     # This is to force an order of evaluation
-    for functional_class in ["HF", "VDW", "METAGGA", "GGA"]:
+    for functional_class in ["GW", "HF", "VDW", "METAGGA", "GGA"]:
         for special_type, params in _RUN_TYPE_DATA[functional_class].items():
             if all(
                 _variant_equal(parameters.get(param, None), value)
+                or (param in incar and _variant_equal(incar.get(param, None), value))
                 for param, value in params.items()
             ):
                 return RunType(f"{special_type}{is_hubbard}")
@@ -116,6 +125,9 @@ def task_type(
     elif incar.get("IBRION", 1) == 0:
         calc_type.append("Molecular Dynamics")
 
+    elif incar.get("ALGO").upper() == "GW0":
+        calc_type.append("GW Band Structure")
+
     if len(calc_type) == 0:
         return TaskType("Unrecognized")
 
@@ -136,6 +148,6 @@ def calc_type(
     Returns:
         The calc type.
     """
-    rt = run_type(parameters).value
+    rt = run_type(parameters, inputs).value
     tt = task_type(inputs).value
     return CalcType(f"{rt} {tt}")

emmet-core/emmet/core/vasp/calculation.py

@@ -748,7 +748,10 @@ def from_vasp_files(
         volumetric_files = [] if volumetric_files is None else volumetric_files
         vasprun = Vasprun(vasprun_file, **vasprun_kwargs)
         outcar = Outcar(outcar_file)
-        contcar = Poscar.from_file(contcar_file)
+        try:
+            contcar = Poscar.from_file(contcar_file)
+        except ValueError:
+            contcar = Poscar(vasprun.final_structure)
         completed_at = str(datetime.fromtimestamp(vasprun_file.stat().st_mtime))
 
         output_file_paths = _get_output_file_paths(volumetric_files)
@@ -852,7 +855,7 @@ def from_vasp_files(
                 },
                 bader=bader,
                 ddec6=ddec6,
-                run_type=run_type(input_doc.parameters),
+                run_type=run_type(input_doc.parameters, input_doc.model_dump()),
                 task_type=task_type(input_doc.model_dump()),
                 calc_type=calc_type(input_doc.model_dump(), input_doc.parameters),
             ),