Merge pull request #1105 from yanghan234/hanyang/gw-runtypes

Feat: Add run types for GW calculations

.github/workflows/testing.yml

@@ -52,7 +52,8 @@ jobs:
           fi
 
   test:
-    needs: check-enums
+    # to-do: add check-enums req after finding solution for pushing to external forks
+    #needs: check-enums
     strategy:
       matrix:
         os: ["ubuntu-latest"] # TODO openbabel for windows and mac

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

@@ -7,7 +7,6 @@
 and/or
     emmet/core/qchem/calc_types/calc_types.yaml
 """
-
 from emmet.core.utils import ValueEnum
 
 

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

@@ -127,6 +127,9 @@ RUN_TYPES:
       LASPH: true
       LUSE_VDW: true
       Zab_vdW: -1.8867
+  GW:
+    G0W0:
+      ALGO: Gw0
 TASK_TYPES:
   - NSCF Line
   - NSCF Uniform

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

@@ -7,7 +7,6 @@
 and/or
     emmet/core/vasp/calc_types/calc_types.yaml
 """
-
 from emmet.core.utils import ValueEnum, IgnoreCaseEnum
 
 
@@ -18,6 +17,8 @@ class RunType(IgnoreCaseEnum):
     AM05_U = "AM05+U"
     B3LYP = "B3LYP"
     B3LYP_U = "B3LYP+U"
+    G0W0 = "G0W0"
+    G0W0_U = "G0W0+U"
     GGA = "GGA"
     GGA_U = "GGA+U"
     HF = "HF"
@@ -155,6 +156,32 @@ class CalcType(IgnoreCaseEnum):
     B3LYP_U_Structure_Optimization = "B3LYP+U Structure Optimization"
     B3LYP_U_Unrecognized = "B3LYP+U Unrecognized"
     B3LYP_Unrecognized = "B3LYP Unrecognized"
+    G0W0_DFPT = "G0W0 DFPT"
+    G0W0_DFPT_Dielectric = "G0W0 DFPT Dielectric"
+    G0W0_Deformation = "G0W0 Deformation"
+    G0W0_Dielectric = "G0W0 Dielectric"
+    G0W0_Molecular_Dynamics = "G0W0 Molecular Dynamics"
+    G0W0_NMR_Electric_Field_Gradient = "G0W0 NMR Electric Field Gradient"
+    G0W0_NMR_Nuclear_Shielding = "G0W0 NMR Nuclear Shielding"
+    G0W0_NSCF_Line = "G0W0 NSCF Line"
+    G0W0_NSCF_Uniform = "G0W0 NSCF Uniform"
+    G0W0_Optic = "G0W0 Optic"
+    G0W0_Static = "G0W0 Static"
+    G0W0_Structure_Optimization = "G0W0 Structure Optimization"
+    G0W0_U_DFPT = "G0W0+U DFPT"
+    G0W0_U_DFPT_Dielectric = "G0W0+U DFPT Dielectric"
+    G0W0_U_Deformation = "G0W0+U Deformation"
+    G0W0_U_Dielectric = "G0W0+U Dielectric"
+    G0W0_U_Molecular_Dynamics = "G0W0+U Molecular Dynamics"
+    G0W0_U_NMR_Electric_Field_Gradient = "G0W0+U NMR Electric Field Gradient"
+    G0W0_U_NMR_Nuclear_Shielding = "G0W0+U NMR Nuclear Shielding"
+    G0W0_U_NSCF_Line = "G0W0+U NSCF Line"
+    G0W0_U_NSCF_Uniform = "G0W0+U NSCF Uniform"
+    G0W0_U_Optic = "G0W0+U Optic"
+    G0W0_U_Static = "G0W0+U Static"
+    G0W0_U_Structure_Optimization = "G0W0+U Structure Optimization"
+    G0W0_U_Unrecognized = "G0W0+U Unrecognized"
+    G0W0_Unrecognized = "G0W0 Unrecognized"
     GGA_DFPT = "GGA DFPT"
     GGA_DFPT_Dielectric = "GGA DFPT Dielectric"
     GGA_Deformation = "GGA Deformation"

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

@@ -40,7 +40,7 @@ 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)
@@ -122,6 +122,9 @@ def task_type(
     elif incar.get("IBRION", 1) == 0:
         calc_type.append("Molecular Dynamics")
 
+    elif incar.get("ALGO", "Normal").lower() == "gw0":
+        calc_type.append("NSCF Uniform")
+
     if len(calc_type) == 0:
         return TaskType("Unrecognized")
 

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

@@ -2,6 +2,7 @@
 
 # mypy: ignore-errors
 
+import os
 import logging
 from datetime import datetime
 from pathlib import Path
@@ -754,7 +755,13 @@ 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)
+        if (
+            os.path.getsize(contcar_file) == 0
+            and vasprun.parameters.get("NELM", 60) == 1
+        ):
+            contcar = Poscar(vasprun.final_structure)
+        else:
+            contcar = Poscar.from_file(contcar_file)
         completed_at = str(datetime.fromtimestamp(vasprun_file.stat().st_mtime))
 
         output_file_paths = _get_output_file_paths(volumetric_files)