From 10e16a6f4d1ced870696023289aef3377323a843 Mon Sep 17 00:00:00 2001 From: yanghan-microsoft Date: Fri, 20 Sep 2024 00:11:46 +0800 Subject: [PATCH 1/8] added gw types --- .../emmet/core/qchem/calc_types/enums.py | 1 - .../core/vasp/calc_types/calc_types.yaml | 1 + .../emmet/core/vasp/calc_types/enums.py | 68 ++++++++++++++++++- 3 files changed, 68 insertions(+), 2 deletions(-) diff --git a/emmet-core/emmet/core/qchem/calc_types/enums.py b/emmet-core/emmet/core/qchem/calc_types/enums.py index a954c82593..a11ad71a02 100644 --- a/emmet-core/emmet/core/qchem/calc_types/enums.py +++ b/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 diff --git a/emmet-core/emmet/core/vasp/calc_types/calc_types.yaml b/emmet-core/emmet/core/vasp/calc_types/calc_types.yaml index cf5590bd56..abb52c0cab 100644 --- a/emmet-core/emmet/core/vasp/calc_types/calc_types.yaml +++ b/emmet-core/emmet/core/vasp/calc_types/calc_types.yaml @@ -140,4 +140,5 @@ TASK_TYPES: - Deformation - Optic - Molecular Dynamics + - GW Band Structure - Unrecognized diff --git a/emmet-core/emmet/core/vasp/calc_types/enums.py b/emmet-core/emmet/core/vasp/calc_types/enums.py index 1f2ec69941..aebee54d80 100644 --- a/emmet-core/emmet/core/vasp/calc_types/enums.py +++ b/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 @@ -89,6 +88,7 @@ class TaskType(ValueEnum): DFPT_Dielectric = "DFPT Dielectric" Deformation = "Deformation" Dielectric = "Dielectric" + GW_Band_Structure = "GW Band Structure" Molecular_Dynamics = "Molecular Dynamics" NMR_Electric_Field_Gradient = "NMR Electric Field Gradient" NMR_Nuclear_Shielding = "NMR Nuclear Shielding" @@ -107,6 +107,7 @@ class CalcType(ValueEnum): AM05_DFPT_Dielectric = "AM05 DFPT Dielectric" AM05_Deformation = "AM05 Deformation" AM05_Dielectric = "AM05 Dielectric" + AM05_GW_Band_Structure = "AM05 GW Band Structure" AM05_Molecular_Dynamics = "AM05 Molecular Dynamics" AM05_NMR_Electric_Field_Gradient = "AM05 NMR Electric Field Gradient" AM05_NMR_Nuclear_Shielding = "AM05 NMR Nuclear Shielding" @@ -119,6 +120,7 @@ class CalcType(ValueEnum): AM05_U_DFPT_Dielectric = "AM05+U DFPT Dielectric" AM05_U_Deformation = "AM05+U Deformation" AM05_U_Dielectric = "AM05+U Dielectric" + AM05_U_GW_Band_Structure = "AM05+U GW Band Structure" AM05_U_Molecular_Dynamics = "AM05+U Molecular Dynamics" AM05_U_NMR_Electric_Field_Gradient = "AM05+U NMR Electric Field Gradient" AM05_U_NMR_Nuclear_Shielding = "AM05+U NMR Nuclear Shielding" @@ -133,6 +135,7 @@ class CalcType(ValueEnum): B3LYP_DFPT_Dielectric = "B3LYP DFPT Dielectric" B3LYP_Deformation = "B3LYP Deformation" B3LYP_Dielectric = "B3LYP Dielectric" + B3LYP_GW_Band_Structure = "B3LYP GW Band Structure" B3LYP_Molecular_Dynamics = "B3LYP Molecular Dynamics" B3LYP_NMR_Electric_Field_Gradient = "B3LYP NMR Electric Field Gradient" B3LYP_NMR_Nuclear_Shielding = "B3LYP NMR Nuclear Shielding" @@ -145,6 +148,7 @@ class CalcType(ValueEnum): B3LYP_U_DFPT_Dielectric = "B3LYP+U DFPT Dielectric" B3LYP_U_Deformation = "B3LYP+U Deformation" B3LYP_U_Dielectric = "B3LYP+U Dielectric" + B3LYP_U_GW_Band_Structure = "B3LYP+U GW Band Structure" B3LYP_U_Molecular_Dynamics = "B3LYP+U Molecular Dynamics" B3LYP_U_NMR_Electric_Field_Gradient = "B3LYP+U NMR Electric Field Gradient" B3LYP_U_NMR_Nuclear_Shielding = "B3LYP+U NMR Nuclear Shielding" @@ -159,6 +163,7 @@ class CalcType(ValueEnum): GGA_DFPT_Dielectric = "GGA DFPT Dielectric" GGA_Deformation = "GGA Deformation" GGA_Dielectric = "GGA Dielectric" + GGA_GW_Band_Structure = "GGA GW Band Structure" GGA_Molecular_Dynamics = "GGA Molecular Dynamics" GGA_NMR_Electric_Field_Gradient = "GGA NMR Electric Field Gradient" GGA_NMR_Nuclear_Shielding = "GGA NMR Nuclear Shielding" @@ -171,6 +176,7 @@ class CalcType(ValueEnum): GGA_U_DFPT_Dielectric = "GGA+U DFPT Dielectric" GGA_U_Deformation = "GGA+U Deformation" GGA_U_Dielectric = "GGA+U Dielectric" + GGA_U_GW_Band_Structure = "GGA+U GW Band Structure" GGA_U_Molecular_Dynamics = "GGA+U Molecular Dynamics" GGA_U_NMR_Electric_Field_Gradient = "GGA+U NMR Electric Field Gradient" GGA_U_NMR_Nuclear_Shielding = "GGA+U NMR Nuclear Shielding" @@ -185,6 +191,7 @@ class CalcType(ValueEnum): HFCus_DFPT_Dielectric = "HFCus DFPT Dielectric" HFCus_Deformation = "HFCus Deformation" HFCus_Dielectric = "HFCus Dielectric" + HFCus_GW_Band_Structure = "HFCus GW Band Structure" HFCus_Molecular_Dynamics = "HFCus Molecular Dynamics" HFCus_NMR_Electric_Field_Gradient = "HFCus NMR Electric Field Gradient" HFCus_NMR_Nuclear_Shielding = "HFCus NMR Nuclear Shielding" @@ -197,6 +204,7 @@ class CalcType(ValueEnum): HFCus_U_DFPT_Dielectric = "HFCus+U DFPT Dielectric" HFCus_U_Deformation = "HFCus+U Deformation" HFCus_U_Dielectric = "HFCus+U Dielectric" + HFCus_U_GW_Band_Structure = "HFCus+U GW Band Structure" HFCus_U_Molecular_Dynamics = "HFCus+U Molecular Dynamics" HFCus_U_NMR_Electric_Field_Gradient = "HFCus+U NMR Electric Field Gradient" HFCus_U_NMR_Nuclear_Shielding = "HFCus+U NMR Nuclear Shielding" @@ -211,6 +219,7 @@ class CalcType(ValueEnum): HF_DFPT_Dielectric = "HF DFPT Dielectric" HF_Deformation = "HF Deformation" HF_Dielectric = "HF Dielectric" + HF_GW_Band_Structure = "HF GW Band Structure" HF_Molecular_Dynamics = "HF Molecular Dynamics" HF_NMR_Electric_Field_Gradient = "HF NMR Electric Field Gradient" HF_NMR_Nuclear_Shielding = "HF NMR Nuclear Shielding" @@ -223,6 +232,7 @@ class CalcType(ValueEnum): HF_U_DFPT_Dielectric = "HF+U DFPT Dielectric" HF_U_Deformation = "HF+U Deformation" HF_U_Dielectric = "HF+U Dielectric" + HF_U_GW_Band_Structure = "HF+U GW Band Structure" HF_U_Molecular_Dynamics = "HF+U Molecular Dynamics" HF_U_NMR_Electric_Field_Gradient = "HF+U NMR Electric Field Gradient" HF_U_NMR_Nuclear_Shielding = "HF+U NMR Nuclear Shielding" @@ -237,6 +247,7 @@ class CalcType(ValueEnum): HSE03_DFPT_Dielectric = "HSE03 DFPT Dielectric" HSE03_Deformation = "HSE03 Deformation" HSE03_Dielectric = "HSE03 Dielectric" + HSE03_GW_Band_Structure = "HSE03 GW Band Structure" HSE03_Molecular_Dynamics = "HSE03 Molecular Dynamics" HSE03_NMR_Electric_Field_Gradient = "HSE03 NMR Electric Field Gradient" HSE03_NMR_Nuclear_Shielding = "HSE03 NMR Nuclear Shielding" @@ -249,6 +260,7 @@ class CalcType(ValueEnum): HSE03_U_DFPT_Dielectric = "HSE03+U DFPT Dielectric" HSE03_U_Deformation = "HSE03+U Deformation" HSE03_U_Dielectric = "HSE03+U Dielectric" + HSE03_U_GW_Band_Structure = "HSE03+U GW Band Structure" HSE03_U_Molecular_Dynamics = "HSE03+U Molecular Dynamics" HSE03_U_NMR_Electric_Field_Gradient = "HSE03+U NMR Electric Field Gradient" HSE03_U_NMR_Nuclear_Shielding = "HSE03+U NMR Nuclear Shielding" @@ -263,6 +275,7 @@ class CalcType(ValueEnum): HSE06_DFPT_Dielectric = "HSE06 DFPT Dielectric" HSE06_Deformation = "HSE06 Deformation" HSE06_Dielectric = "HSE06 Dielectric" + HSE06_GW_Band_Structure = "HSE06 GW Band Structure" HSE06_Molecular_Dynamics = "HSE06 Molecular Dynamics" HSE06_NMR_Electric_Field_Gradient = "HSE06 NMR Electric Field Gradient" HSE06_NMR_Nuclear_Shielding = "HSE06 NMR Nuclear Shielding" @@ -275,6 +288,7 @@ class CalcType(ValueEnum): HSE06_U_DFPT_Dielectric = "HSE06+U DFPT Dielectric" HSE06_U_Deformation = "HSE06+U Deformation" HSE06_U_Dielectric = "HSE06+U Dielectric" + HSE06_U_GW_Band_Structure = "HSE06+U GW Band Structure" HSE06_U_Molecular_Dynamics = "HSE06+U Molecular Dynamics" HSE06_U_NMR_Electric_Field_Gradient = "HSE06+U NMR Electric Field Gradient" HSE06_U_NMR_Nuclear_Shielding = "HSE06+U NMR Nuclear Shielding" @@ -289,6 +303,7 @@ class CalcType(ValueEnum): LDA_DFPT_Dielectric = "LDA DFPT Dielectric" LDA_Deformation = "LDA Deformation" LDA_Dielectric = "LDA Dielectric" + LDA_GW_Band_Structure = "LDA GW Band Structure" LDA_Molecular_Dynamics = "LDA Molecular Dynamics" LDA_NMR_Electric_Field_Gradient = "LDA NMR Electric Field Gradient" LDA_NMR_Nuclear_Shielding = "LDA NMR Nuclear Shielding" @@ -301,6 +316,7 @@ class CalcType(ValueEnum): LDA_U_DFPT_Dielectric = "LDA+U DFPT Dielectric" LDA_U_Deformation = "LDA+U Deformation" LDA_U_Dielectric = "LDA+U Dielectric" + LDA_U_GW_Band_Structure = "LDA+U GW Band Structure" LDA_U_Molecular_Dynamics = "LDA+U Molecular Dynamics" LDA_U_NMR_Electric_Field_Gradient = "LDA+U NMR Electric Field Gradient" LDA_U_NMR_Nuclear_Shielding = "LDA+U NMR Nuclear Shielding" @@ -315,6 +331,7 @@ class CalcType(ValueEnum): M06L_DFPT_Dielectric = "M06L DFPT Dielectric" M06L_Deformation = "M06L Deformation" M06L_Dielectric = "M06L Dielectric" + M06L_GW_Band_Structure = "M06L GW Band Structure" M06L_Molecular_Dynamics = "M06L Molecular Dynamics" M06L_NMR_Electric_Field_Gradient = "M06L NMR Electric Field Gradient" M06L_NMR_Nuclear_Shielding = "M06L NMR Nuclear Shielding" @@ -327,6 +344,7 @@ class CalcType(ValueEnum): M06L_U_DFPT_Dielectric = "M06L+U DFPT Dielectric" M06L_U_Deformation = "M06L+U Deformation" M06L_U_Dielectric = "M06L+U Dielectric" + M06L_U_GW_Band_Structure = "M06L+U GW Band Structure" M06L_U_Molecular_Dynamics = "M06L+U Molecular Dynamics" M06L_U_NMR_Electric_Field_Gradient = "M06L+U NMR Electric Field Gradient" M06L_U_NMR_Nuclear_Shielding = "M06L+U NMR Nuclear Shielding" @@ -341,6 +359,7 @@ class CalcType(ValueEnum): MBJL_DFPT_Dielectric = "MBJL DFPT Dielectric" MBJL_Deformation = "MBJL Deformation" MBJL_Dielectric = "MBJL Dielectric" + MBJL_GW_Band_Structure = "MBJL GW Band Structure" MBJL_Molecular_Dynamics = "MBJL Molecular Dynamics" MBJL_NMR_Electric_Field_Gradient = "MBJL NMR Electric Field Gradient" MBJL_NMR_Nuclear_Shielding = "MBJL NMR Nuclear Shielding" @@ -353,6 +372,7 @@ class CalcType(ValueEnum): MBJL_U_DFPT_Dielectric = "MBJL+U DFPT Dielectric" MBJL_U_Deformation = "MBJL+U Deformation" MBJL_U_Dielectric = "MBJL+U Dielectric" + MBJL_U_GW_Band_Structure = "MBJL+U GW Band Structure" MBJL_U_Molecular_Dynamics = "MBJL+U Molecular Dynamics" MBJL_U_NMR_Electric_Field_Gradient = "MBJL+U NMR Electric Field Gradient" MBJL_U_NMR_Nuclear_Shielding = "MBJL+U NMR Nuclear Shielding" @@ -367,6 +387,7 @@ class CalcType(ValueEnum): MS0_DFPT_Dielectric = "MS0 DFPT Dielectric" MS0_Deformation = "MS0 Deformation" MS0_Dielectric = "MS0 Dielectric" + MS0_GW_Band_Structure = "MS0 GW Band Structure" MS0_Molecular_Dynamics = "MS0 Molecular Dynamics" MS0_NMR_Electric_Field_Gradient = "MS0 NMR Electric Field Gradient" MS0_NMR_Nuclear_Shielding = "MS0 NMR Nuclear Shielding" @@ -379,6 +400,7 @@ class CalcType(ValueEnum): MS0_U_DFPT_Dielectric = "MS0+U DFPT Dielectric" MS0_U_Deformation = "MS0+U Deformation" MS0_U_Dielectric = "MS0+U Dielectric" + MS0_U_GW_Band_Structure = "MS0+U GW Band Structure" MS0_U_Molecular_Dynamics = "MS0+U Molecular Dynamics" MS0_U_NMR_Electric_Field_Gradient = "MS0+U NMR Electric Field Gradient" MS0_U_NMR_Nuclear_Shielding = "MS0+U NMR Nuclear Shielding" @@ -393,6 +415,7 @@ class CalcType(ValueEnum): MS1_DFPT_Dielectric = "MS1 DFPT Dielectric" MS1_Deformation = "MS1 Deformation" MS1_Dielectric = "MS1 Dielectric" + MS1_GW_Band_Structure = "MS1 GW Band Structure" MS1_Molecular_Dynamics = "MS1 Molecular Dynamics" MS1_NMR_Electric_Field_Gradient = "MS1 NMR Electric Field Gradient" MS1_NMR_Nuclear_Shielding = "MS1 NMR Nuclear Shielding" @@ -405,6 +428,7 @@ class CalcType(ValueEnum): MS1_U_DFPT_Dielectric = "MS1+U DFPT Dielectric" MS1_U_Deformation = "MS1+U Deformation" MS1_U_Dielectric = "MS1+U Dielectric" + MS1_U_GW_Band_Structure = "MS1+U GW Band Structure" MS1_U_Molecular_Dynamics = "MS1+U Molecular Dynamics" MS1_U_NMR_Electric_Field_Gradient = "MS1+U NMR Electric Field Gradient" MS1_U_NMR_Nuclear_Shielding = "MS1+U NMR Nuclear Shielding" @@ -419,6 +443,7 @@ class CalcType(ValueEnum): MS2_DFPT_Dielectric = "MS2 DFPT Dielectric" MS2_Deformation = "MS2 Deformation" MS2_Dielectric = "MS2 Dielectric" + MS2_GW_Band_Structure = "MS2 GW Band Structure" MS2_Molecular_Dynamics = "MS2 Molecular Dynamics" MS2_NMR_Electric_Field_Gradient = "MS2 NMR Electric Field Gradient" MS2_NMR_Nuclear_Shielding = "MS2 NMR Nuclear Shielding" @@ -431,6 +456,7 @@ class CalcType(ValueEnum): MS2_U_DFPT_Dielectric = "MS2+U DFPT Dielectric" MS2_U_Deformation = "MS2+U Deformation" MS2_U_Dielectric = "MS2+U Dielectric" + MS2_U_GW_Band_Structure = "MS2+U GW Band Structure" MS2_U_Molecular_Dynamics = "MS2+U Molecular Dynamics" MS2_U_NMR_Electric_Field_Gradient = "MS2+U NMR Electric Field Gradient" MS2_U_NMR_Nuclear_Shielding = "MS2+U NMR Nuclear Shielding" @@ -445,6 +471,7 @@ class CalcType(ValueEnum): PBE0_DFPT_Dielectric = "PBE0 DFPT Dielectric" PBE0_Deformation = "PBE0 Deformation" PBE0_Dielectric = "PBE0 Dielectric" + PBE0_GW_Band_Structure = "PBE0 GW Band Structure" PBE0_Molecular_Dynamics = "PBE0 Molecular Dynamics" PBE0_NMR_Electric_Field_Gradient = "PBE0 NMR Electric Field Gradient" PBE0_NMR_Nuclear_Shielding = "PBE0 NMR Nuclear Shielding" @@ -457,6 +484,7 @@ class CalcType(ValueEnum): PBE0_U_DFPT_Dielectric = "PBE0+U DFPT Dielectric" PBE0_U_Deformation = "PBE0+U Deformation" PBE0_U_Dielectric = "PBE0+U Dielectric" + PBE0_U_GW_Band_Structure = "PBE0+U GW Band Structure" PBE0_U_Molecular_Dynamics = "PBE0+U Molecular Dynamics" PBE0_U_NMR_Electric_Field_Gradient = "PBE0+U NMR Electric Field Gradient" PBE0_U_NMR_Nuclear_Shielding = "PBE0+U NMR Nuclear Shielding" @@ -471,6 +499,7 @@ class CalcType(ValueEnum): PBE_DFPT_Dielectric = "PBE DFPT Dielectric" PBE_Deformation = "PBE Deformation" PBE_Dielectric = "PBE Dielectric" + PBE_GW_Band_Structure = "PBE GW Band Structure" PBE_Molecular_Dynamics = "PBE Molecular Dynamics" PBE_NMR_Electric_Field_Gradient = "PBE NMR Electric Field Gradient" PBE_NMR_Nuclear_Shielding = "PBE NMR Nuclear Shielding" @@ -483,6 +512,7 @@ class CalcType(ValueEnum): PBE_U_DFPT_Dielectric = "PBE+U DFPT Dielectric" PBE_U_Deformation = "PBE+U Deformation" PBE_U_Dielectric = "PBE+U Dielectric" + PBE_U_GW_Band_Structure = "PBE+U GW Band Structure" PBE_U_Molecular_Dynamics = "PBE+U Molecular Dynamics" PBE_U_NMR_Electric_Field_Gradient = "PBE+U NMR Electric Field Gradient" PBE_U_NMR_Nuclear_Shielding = "PBE+U NMR Nuclear Shielding" @@ -497,6 +527,7 @@ class CalcType(ValueEnum): PBEsol_DFPT_Dielectric = "PBEsol DFPT Dielectric" PBEsol_Deformation = "PBEsol Deformation" PBEsol_Dielectric = "PBEsol Dielectric" + PBEsol_GW_Band_Structure = "PBEsol GW Band Structure" PBEsol_Molecular_Dynamics = "PBEsol Molecular Dynamics" PBEsol_NMR_Electric_Field_Gradient = "PBEsol NMR Electric Field Gradient" PBEsol_NMR_Nuclear_Shielding = "PBEsol NMR Nuclear Shielding" @@ -509,6 +540,7 @@ class CalcType(ValueEnum): PBEsol_U_DFPT_Dielectric = "PBEsol+U DFPT Dielectric" PBEsol_U_Deformation = "PBEsol+U Deformation" PBEsol_U_Dielectric = "PBEsol+U Dielectric" + PBEsol_U_GW_Band_Structure = "PBEsol+U GW Band Structure" PBEsol_U_Molecular_Dynamics = "PBEsol+U Molecular Dynamics" PBEsol_U_NMR_Electric_Field_Gradient = "PBEsol+U NMR Electric Field Gradient" PBEsol_U_NMR_Nuclear_Shielding = "PBEsol+U NMR Nuclear Shielding" @@ -523,6 +555,7 @@ class CalcType(ValueEnum): RTPSS_DFPT_Dielectric = "RTPSS DFPT Dielectric" RTPSS_Deformation = "RTPSS Deformation" RTPSS_Dielectric = "RTPSS Dielectric" + RTPSS_GW_Band_Structure = "RTPSS GW Band Structure" RTPSS_Molecular_Dynamics = "RTPSS Molecular Dynamics" RTPSS_NMR_Electric_Field_Gradient = "RTPSS NMR Electric Field Gradient" RTPSS_NMR_Nuclear_Shielding = "RTPSS NMR Nuclear Shielding" @@ -535,6 +568,7 @@ class CalcType(ValueEnum): RTPSS_U_DFPT_Dielectric = "RTPSS+U DFPT Dielectric" RTPSS_U_Deformation = "RTPSS+U Deformation" RTPSS_U_Dielectric = "RTPSS+U Dielectric" + RTPSS_U_GW_Band_Structure = "RTPSS+U GW Band Structure" RTPSS_U_Molecular_Dynamics = "RTPSS+U Molecular Dynamics" RTPSS_U_NMR_Electric_Field_Gradient = "RTPSS+U NMR Electric Field Gradient" RTPSS_U_NMR_Nuclear_Shielding = "RTPSS+U NMR Nuclear Shielding" @@ -549,6 +583,7 @@ class CalcType(ValueEnum): SCAN_DFPT_Dielectric = "SCAN DFPT Dielectric" SCAN_Deformation = "SCAN Deformation" SCAN_Dielectric = "SCAN Dielectric" + SCAN_GW_Band_Structure = "SCAN GW Band Structure" SCAN_Molecular_Dynamics = "SCAN Molecular Dynamics" SCAN_NMR_Electric_Field_Gradient = "SCAN NMR Electric Field Gradient" SCAN_NMR_Nuclear_Shielding = "SCAN NMR Nuclear Shielding" @@ -561,6 +596,7 @@ class CalcType(ValueEnum): SCAN_U_DFPT_Dielectric = "SCAN+U DFPT Dielectric" SCAN_U_Deformation = "SCAN+U Deformation" SCAN_U_Dielectric = "SCAN+U Dielectric" + SCAN_U_GW_Band_Structure = "SCAN+U GW Band Structure" SCAN_U_Molecular_Dynamics = "SCAN+U Molecular Dynamics" SCAN_U_NMR_Electric_Field_Gradient = "SCAN+U NMR Electric Field Gradient" SCAN_U_NMR_Nuclear_Shielding = "SCAN+U NMR Nuclear Shielding" @@ -575,6 +611,7 @@ class CalcType(ValueEnum): SCAN_rVV10_DFPT_Dielectric = "SCAN-rVV10 DFPT Dielectric" SCAN_rVV10_Deformation = "SCAN-rVV10 Deformation" SCAN_rVV10_Dielectric = "SCAN-rVV10 Dielectric" + SCAN_rVV10_GW_Band_Structure = "SCAN-rVV10 GW Band Structure" SCAN_rVV10_Molecular_Dynamics = "SCAN-rVV10 Molecular Dynamics" SCAN_rVV10_NMR_Electric_Field_Gradient = "SCAN-rVV10 NMR Electric Field Gradient" SCAN_rVV10_NMR_Nuclear_Shielding = "SCAN-rVV10 NMR Nuclear Shielding" @@ -587,6 +624,7 @@ class CalcType(ValueEnum): SCAN_rVV10_U_DFPT_Dielectric = "SCAN-rVV10+U DFPT Dielectric" SCAN_rVV10_U_Deformation = "SCAN-rVV10+U Deformation" SCAN_rVV10_U_Dielectric = "SCAN-rVV10+U Dielectric" + SCAN_rVV10_U_GW_Band_Structure = "SCAN-rVV10+U GW Band Structure" SCAN_rVV10_U_Molecular_Dynamics = "SCAN-rVV10+U Molecular Dynamics" SCAN_rVV10_U_NMR_Electric_Field_Gradient = ( "SCAN-rVV10+U NMR Electric Field Gradient" @@ -603,6 +641,7 @@ class CalcType(ValueEnum): TPSS_DFPT_Dielectric = "TPSS DFPT Dielectric" TPSS_Deformation = "TPSS Deformation" TPSS_Dielectric = "TPSS Dielectric" + TPSS_GW_Band_Structure = "TPSS GW Band Structure" TPSS_Molecular_Dynamics = "TPSS Molecular Dynamics" TPSS_NMR_Electric_Field_Gradient = "TPSS NMR Electric Field Gradient" TPSS_NMR_Nuclear_Shielding = "TPSS NMR Nuclear Shielding" @@ -615,6 +654,7 @@ class CalcType(ValueEnum): TPSS_U_DFPT_Dielectric = "TPSS+U DFPT Dielectric" TPSS_U_Deformation = "TPSS+U Deformation" TPSS_U_Dielectric = "TPSS+U Dielectric" + TPSS_U_GW_Band_Structure = "TPSS+U GW Band Structure" TPSS_U_Molecular_Dynamics = "TPSS+U Molecular Dynamics" TPSS_U_NMR_Electric_Field_Gradient = "TPSS+U NMR Electric Field Gradient" TPSS_U_NMR_Nuclear_Shielding = "TPSS+U NMR Nuclear Shielding" @@ -629,6 +669,7 @@ class CalcType(ValueEnum): optB86b_DFPT_Dielectric = "optB86b DFPT Dielectric" optB86b_Deformation = "optB86b Deformation" optB86b_Dielectric = "optB86b Dielectric" + optB86b_GW_Band_Structure = "optB86b GW Band Structure" optB86b_Molecular_Dynamics = "optB86b Molecular Dynamics" optB86b_NMR_Electric_Field_Gradient = "optB86b NMR Electric Field Gradient" optB86b_NMR_Nuclear_Shielding = "optB86b NMR Nuclear Shielding" @@ -641,6 +682,7 @@ class CalcType(ValueEnum): optB86b_U_DFPT_Dielectric = "optB86b+U DFPT Dielectric" optB86b_U_Deformation = "optB86b+U Deformation" optB86b_U_Dielectric = "optB86b+U Dielectric" + optB86b_U_GW_Band_Structure = "optB86b+U GW Band Structure" optB86b_U_Molecular_Dynamics = "optB86b+U Molecular Dynamics" optB86b_U_NMR_Electric_Field_Gradient = "optB86b+U NMR Electric Field Gradient" optB86b_U_NMR_Nuclear_Shielding = "optB86b+U NMR Nuclear Shielding" @@ -655,6 +697,7 @@ class CalcType(ValueEnum): optB86b_vdW_DFPT_Dielectric = "optB86b-vdW DFPT Dielectric" optB86b_vdW_Deformation = "optB86b-vdW Deformation" optB86b_vdW_Dielectric = "optB86b-vdW Dielectric" + optB86b_vdW_GW_Band_Structure = "optB86b-vdW GW Band Structure" optB86b_vdW_Molecular_Dynamics = "optB86b-vdW Molecular Dynamics" optB86b_vdW_NMR_Electric_Field_Gradient = "optB86b-vdW NMR Electric Field Gradient" optB86b_vdW_NMR_Nuclear_Shielding = "optB86b-vdW NMR Nuclear Shielding" @@ -667,6 +710,7 @@ class CalcType(ValueEnum): optB86b_vdW_U_DFPT_Dielectric = "optB86b-vdW+U DFPT Dielectric" optB86b_vdW_U_Deformation = "optB86b-vdW+U Deformation" optB86b_vdW_U_Dielectric = "optB86b-vdW+U Dielectric" + optB86b_vdW_U_GW_Band_Structure = "optB86b-vdW+U GW Band Structure" optB86b_vdW_U_Molecular_Dynamics = "optB86b-vdW+U Molecular Dynamics" optB86b_vdW_U_NMR_Electric_Field_Gradient = ( "optB86b-vdW+U NMR Electric Field Gradient" @@ -683,6 +727,7 @@ class CalcType(ValueEnum): optB88_DFPT_Dielectric = "optB88 DFPT Dielectric" optB88_Deformation = "optB88 Deformation" optB88_Dielectric = "optB88 Dielectric" + optB88_GW_Band_Structure = "optB88 GW Band Structure" optB88_Molecular_Dynamics = "optB88 Molecular Dynamics" optB88_NMR_Electric_Field_Gradient = "optB88 NMR Electric Field Gradient" optB88_NMR_Nuclear_Shielding = "optB88 NMR Nuclear Shielding" @@ -695,6 +740,7 @@ class CalcType(ValueEnum): optB88_U_DFPT_Dielectric = "optB88+U DFPT Dielectric" optB88_U_Deformation = "optB88+U Deformation" optB88_U_Dielectric = "optB88+U Dielectric" + optB88_U_GW_Band_Structure = "optB88+U GW Band Structure" optB88_U_Molecular_Dynamics = "optB88+U Molecular Dynamics" optB88_U_NMR_Electric_Field_Gradient = "optB88+U NMR Electric Field Gradient" optB88_U_NMR_Nuclear_Shielding = "optB88+U NMR Nuclear Shielding" @@ -709,6 +755,7 @@ class CalcType(ValueEnum): optB88_vdW_DFPT_Dielectric = "optB88-vdW DFPT Dielectric" optB88_vdW_Deformation = "optB88-vdW Deformation" optB88_vdW_Dielectric = "optB88-vdW Dielectric" + optB88_vdW_GW_Band_Structure = "optB88-vdW GW Band Structure" optB88_vdW_Molecular_Dynamics = "optB88-vdW Molecular Dynamics" optB88_vdW_NMR_Electric_Field_Gradient = "optB88-vdW NMR Electric Field Gradient" optB88_vdW_NMR_Nuclear_Shielding = "optB88-vdW NMR Nuclear Shielding" @@ -721,6 +768,7 @@ class CalcType(ValueEnum): optB88_vdW_U_DFPT_Dielectric = "optB88-vdW+U DFPT Dielectric" optB88_vdW_U_Deformation = "optB88-vdW+U Deformation" optB88_vdW_U_Dielectric = "optB88-vdW+U Dielectric" + optB88_vdW_U_GW_Band_Structure = "optB88-vdW+U GW Band Structure" optB88_vdW_U_Molecular_Dynamics = "optB88-vdW+U Molecular Dynamics" optB88_vdW_U_NMR_Electric_Field_Gradient = ( "optB88-vdW+U NMR Electric Field Gradient" @@ -737,6 +785,7 @@ class CalcType(ValueEnum): optPBE_DFPT_Dielectric = "optPBE DFPT Dielectric" optPBE_Deformation = "optPBE Deformation" optPBE_Dielectric = "optPBE Dielectric" + optPBE_GW_Band_Structure = "optPBE GW Band Structure" optPBE_Molecular_Dynamics = "optPBE Molecular Dynamics" optPBE_NMR_Electric_Field_Gradient = "optPBE NMR Electric Field Gradient" optPBE_NMR_Nuclear_Shielding = "optPBE NMR Nuclear Shielding" @@ -749,6 +798,7 @@ class CalcType(ValueEnum): optPBE_U_DFPT_Dielectric = "optPBE+U DFPT Dielectric" optPBE_U_Deformation = "optPBE+U Deformation" optPBE_U_Dielectric = "optPBE+U Dielectric" + optPBE_U_GW_Band_Structure = "optPBE+U GW Band Structure" optPBE_U_Molecular_Dynamics = "optPBE+U Molecular Dynamics" optPBE_U_NMR_Electric_Field_Gradient = "optPBE+U NMR Electric Field Gradient" optPBE_U_NMR_Nuclear_Shielding = "optPBE+U NMR Nuclear Shielding" @@ -763,6 +813,7 @@ class CalcType(ValueEnum): optPBE_vdW_DFPT_Dielectric = "optPBE-vdW DFPT Dielectric" optPBE_vdW_Deformation = "optPBE-vdW Deformation" optPBE_vdW_Dielectric = "optPBE-vdW Dielectric" + optPBE_vdW_GW_Band_Structure = "optPBE-vdW GW Band Structure" optPBE_vdW_Molecular_Dynamics = "optPBE-vdW Molecular Dynamics" optPBE_vdW_NMR_Electric_Field_Gradient = "optPBE-vdW NMR Electric Field Gradient" optPBE_vdW_NMR_Nuclear_Shielding = "optPBE-vdW NMR Nuclear Shielding" @@ -775,6 +826,7 @@ class CalcType(ValueEnum): optPBE_vdW_U_DFPT_Dielectric = "optPBE-vdW+U DFPT Dielectric" optPBE_vdW_U_Deformation = "optPBE-vdW+U Deformation" optPBE_vdW_U_Dielectric = "optPBE-vdW+U Dielectric" + optPBE_vdW_U_GW_Band_Structure = "optPBE-vdW+U GW Band Structure" optPBE_vdW_U_Molecular_Dynamics = "optPBE-vdW+U Molecular Dynamics" optPBE_vdW_U_NMR_Electric_Field_Gradient = ( "optPBE-vdW+U NMR Electric Field Gradient" @@ -791,6 +843,7 @@ class CalcType(ValueEnum): r2SCAN_DFPT_Dielectric = "r2SCAN DFPT Dielectric" r2SCAN_Deformation = "r2SCAN Deformation" r2SCAN_Dielectric = "r2SCAN Dielectric" + r2SCAN_GW_Band_Structure = "r2SCAN GW Band Structure" r2SCAN_Molecular_Dynamics = "r2SCAN Molecular Dynamics" r2SCAN_NMR_Electric_Field_Gradient = "r2SCAN NMR Electric Field Gradient" r2SCAN_NMR_Nuclear_Shielding = "r2SCAN NMR Nuclear Shielding" @@ -803,6 +856,7 @@ class CalcType(ValueEnum): r2SCAN_U_DFPT_Dielectric = "r2SCAN+U DFPT Dielectric" r2SCAN_U_Deformation = "r2SCAN+U Deformation" r2SCAN_U_Dielectric = "r2SCAN+U Dielectric" + r2SCAN_U_GW_Band_Structure = "r2SCAN+U GW Band Structure" r2SCAN_U_Molecular_Dynamics = "r2SCAN+U Molecular Dynamics" r2SCAN_U_NMR_Electric_Field_Gradient = "r2SCAN+U NMR Electric Field Gradient" r2SCAN_U_NMR_Nuclear_Shielding = "r2SCAN+U NMR Nuclear Shielding" @@ -817,6 +871,7 @@ class CalcType(ValueEnum): r2SCAN_rVV10_DFPT_Dielectric = "r2SCAN-rVV10 DFPT Dielectric" r2SCAN_rVV10_Deformation = "r2SCAN-rVV10 Deformation" r2SCAN_rVV10_Dielectric = "r2SCAN-rVV10 Dielectric" + r2SCAN_rVV10_GW_Band_Structure = "r2SCAN-rVV10 GW Band Structure" r2SCAN_rVV10_Molecular_Dynamics = "r2SCAN-rVV10 Molecular Dynamics" r2SCAN_rVV10_NMR_Electric_Field_Gradient = ( "r2SCAN-rVV10 NMR Electric Field Gradient" @@ -831,6 +886,7 @@ class CalcType(ValueEnum): r2SCAN_rVV10_U_DFPT_Dielectric = "r2SCAN-rVV10+U DFPT Dielectric" r2SCAN_rVV10_U_Deformation = "r2SCAN-rVV10+U Deformation" r2SCAN_rVV10_U_Dielectric = "r2SCAN-rVV10+U Dielectric" + r2SCAN_rVV10_U_GW_Band_Structure = "r2SCAN-rVV10+U GW Band Structure" r2SCAN_rVV10_U_Molecular_Dynamics = "r2SCAN-rVV10+U Molecular Dynamics" r2SCAN_rVV10_U_NMR_Electric_Field_Gradient = ( "r2SCAN-rVV10+U NMR Electric Field Gradient" @@ -847,6 +903,7 @@ class CalcType(ValueEnum): revPBE_DFPT_Dielectric = "revPBE DFPT Dielectric" revPBE_Deformation = "revPBE Deformation" revPBE_Dielectric = "revPBE Dielectric" + revPBE_GW_Band_Structure = "revPBE GW Band Structure" revPBE_Molecular_Dynamics = "revPBE Molecular Dynamics" revPBE_NMR_Electric_Field_Gradient = "revPBE NMR Electric Field Gradient" revPBE_NMR_Nuclear_Shielding = "revPBE NMR Nuclear Shielding" @@ -857,6 +914,7 @@ class CalcType(ValueEnum): revPBE_PADE_DFPT_Dielectric = "revPBE+PADE DFPT Dielectric" revPBE_PADE_Deformation = "revPBE+PADE Deformation" revPBE_PADE_Dielectric = "revPBE+PADE Dielectric" + revPBE_PADE_GW_Band_Structure = "revPBE+PADE GW Band Structure" revPBE_PADE_Molecular_Dynamics = "revPBE+PADE Molecular Dynamics" revPBE_PADE_NMR_Electric_Field_Gradient = "revPBE+PADE NMR Electric Field Gradient" revPBE_PADE_NMR_Nuclear_Shielding = "revPBE+PADE NMR Nuclear Shielding" @@ -869,6 +927,7 @@ class CalcType(ValueEnum): revPBE_PADE_U_DFPT_Dielectric = "revPBE+PADE+U DFPT Dielectric" revPBE_PADE_U_Deformation = "revPBE+PADE+U Deformation" revPBE_PADE_U_Dielectric = "revPBE+PADE+U Dielectric" + revPBE_PADE_U_GW_Band_Structure = "revPBE+PADE+U GW Band Structure" revPBE_PADE_U_Molecular_Dynamics = "revPBE+PADE+U Molecular Dynamics" revPBE_PADE_U_NMR_Electric_Field_Gradient = ( "revPBE+PADE+U NMR Electric Field Gradient" @@ -887,6 +946,7 @@ class CalcType(ValueEnum): revPBE_U_DFPT_Dielectric = "revPBE+U DFPT Dielectric" revPBE_U_Deformation = "revPBE+U Deformation" revPBE_U_Dielectric = "revPBE+U Dielectric" + revPBE_U_GW_Band_Structure = "revPBE+U GW Band Structure" revPBE_U_Molecular_Dynamics = "revPBE+U Molecular Dynamics" revPBE_U_NMR_Electric_Field_Gradient = "revPBE+U NMR Electric Field Gradient" revPBE_U_NMR_Nuclear_Shielding = "revPBE+U NMR Nuclear Shielding" @@ -901,6 +961,7 @@ class CalcType(ValueEnum): revPBE_vdW_DFPT_Dielectric = "revPBE-vdW DFPT Dielectric" revPBE_vdW_Deformation = "revPBE-vdW Deformation" revPBE_vdW_Dielectric = "revPBE-vdW Dielectric" + revPBE_vdW_GW_Band_Structure = "revPBE-vdW GW Band Structure" revPBE_vdW_Molecular_Dynamics = "revPBE-vdW Molecular Dynamics" revPBE_vdW_NMR_Electric_Field_Gradient = "revPBE-vdW NMR Electric Field Gradient" revPBE_vdW_NMR_Nuclear_Shielding = "revPBE-vdW NMR Nuclear Shielding" @@ -913,6 +974,7 @@ class CalcType(ValueEnum): revPBE_vdW_U_DFPT_Dielectric = "revPBE-vdW+U DFPT Dielectric" revPBE_vdW_U_Deformation = "revPBE-vdW+U Deformation" revPBE_vdW_U_Dielectric = "revPBE-vdW+U Dielectric" + revPBE_vdW_U_GW_Band_Structure = "revPBE-vdW+U GW Band Structure" revPBE_vdW_U_Molecular_Dynamics = "revPBE-vdW+U Molecular Dynamics" revPBE_vdW_U_NMR_Electric_Field_Gradient = ( "revPBE-vdW+U NMR Electric Field Gradient" @@ -929,6 +991,7 @@ class CalcType(ValueEnum): rev_vdW_DF2_DFPT_Dielectric = "rev-vdW-DF2 DFPT Dielectric" rev_vdW_DF2_Deformation = "rev-vdW-DF2 Deformation" rev_vdW_DF2_Dielectric = "rev-vdW-DF2 Dielectric" + rev_vdW_DF2_GW_Band_Structure = "rev-vdW-DF2 GW Band Structure" rev_vdW_DF2_Molecular_Dynamics = "rev-vdW-DF2 Molecular Dynamics" rev_vdW_DF2_NMR_Electric_Field_Gradient = "rev-vdW-DF2 NMR Electric Field Gradient" rev_vdW_DF2_NMR_Nuclear_Shielding = "rev-vdW-DF2 NMR Nuclear Shielding" @@ -941,6 +1004,7 @@ class CalcType(ValueEnum): rev_vdW_DF2_U_DFPT_Dielectric = "rev-vdW-DF2+U DFPT Dielectric" rev_vdW_DF2_U_Deformation = "rev-vdW-DF2+U Deformation" rev_vdW_DF2_U_Dielectric = "rev-vdW-DF2+U Dielectric" + rev_vdW_DF2_U_GW_Band_Structure = "rev-vdW-DF2+U GW Band Structure" rev_vdW_DF2_U_Molecular_Dynamics = "rev-vdW-DF2+U Molecular Dynamics" rev_vdW_DF2_U_NMR_Electric_Field_Gradient = ( "rev-vdW-DF2+U NMR Electric Field Gradient" @@ -957,6 +1021,7 @@ class CalcType(ValueEnum): vdW_DF2_DFPT_Dielectric = "vdW-DF2 DFPT Dielectric" vdW_DF2_Deformation = "vdW-DF2 Deformation" vdW_DF2_Dielectric = "vdW-DF2 Dielectric" + vdW_DF2_GW_Band_Structure = "vdW-DF2 GW Band Structure" vdW_DF2_Molecular_Dynamics = "vdW-DF2 Molecular Dynamics" vdW_DF2_NMR_Electric_Field_Gradient = "vdW-DF2 NMR Electric Field Gradient" vdW_DF2_NMR_Nuclear_Shielding = "vdW-DF2 NMR Nuclear Shielding" @@ -969,6 +1034,7 @@ class CalcType(ValueEnum): vdW_DF2_U_DFPT_Dielectric = "vdW-DF2+U DFPT Dielectric" vdW_DF2_U_Deformation = "vdW-DF2+U Deformation" vdW_DF2_U_Dielectric = "vdW-DF2+U Dielectric" + vdW_DF2_U_GW_Band_Structure = "vdW-DF2+U GW Band Structure" vdW_DF2_U_Molecular_Dynamics = "vdW-DF2+U Molecular Dynamics" vdW_DF2_U_NMR_Electric_Field_Gradient = "vdW-DF2+U NMR Electric Field Gradient" vdW_DF2_U_NMR_Nuclear_Shielding = "vdW-DF2+U NMR Nuclear Shielding" From 6678a36e55a994c108e4b30da1ad7fc9b43a76ec Mon Sep 17 00:00:00 2001 From: yanghan-microsoft Date: Fri, 20 Sep 2024 00:12:33 +0800 Subject: [PATCH 2/8] modified Calculation class to deal with empty CONTCAR --- emmet-core/emmet/core/vasp/calculation.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/emmet-core/emmet/core/vasp/calculation.py b/emmet-core/emmet/core/vasp/calculation.py index 9eeb5a7647..fa9225eb87 100644 --- a/emmet-core/emmet/core/vasp/calculation.py +++ b/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) From d904f3a0d27cbc7680307d1534ea2f5a8dbba826 Mon Sep 17 00:00:00 2001 From: yanghan-microsoft Date: Sun, 6 Oct 2024 10:22:59 +0800 Subject: [PATCH 3/8] update the method to deal with empty contcar of gw calculation --- emmet-core/emmet/core/vasp/calculation.py | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/emmet-core/emmet/core/vasp/calculation.py b/emmet-core/emmet/core/vasp/calculation.py index fa9225eb87..60b9dd3d49 100644 --- a/emmet-core/emmet/core/vasp/calculation.py +++ b/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 @@ -748,10 +749,13 @@ def from_vasp_files( volumetric_files = [] if volumetric_files is None else volumetric_files vasprun = Vasprun(vasprun_file, **vasprun_kwargs) outcar = Outcar(outcar_file) - try: - contcar = Poscar.from_file(contcar_file) - except ValueError: + 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) From 269b4b589e26738334f97a9b3dd13846c398470c Mon Sep 17 00:00:00 2001 From: yanghan-microsoft Date: Sun, 6 Oct 2024 10:40:46 +0800 Subject: [PATCH 4/8] update the run and task types for gw calculations; update the generated enums accordingly --- .../core/vasp/calc_types/calc_types.yaml | 4 +- .../emmet/core/vasp/calc_types/enums.py | 95 ++++++------------- 2 files changed, 31 insertions(+), 68 deletions(-) diff --git a/emmet-core/emmet/core/vasp/calc_types/calc_types.yaml b/emmet-core/emmet/core/vasp/calc_types/calc_types.yaml index abb52c0cab..6cf82c0587 100644 --- a/emmet-core/emmet/core/vasp/calc_types/calc_types.yaml +++ b/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 @@ -140,5 +143,4 @@ TASK_TYPES: - Deformation - Optic - Molecular Dynamics - - GW Band Structure - Unrecognized diff --git a/emmet-core/emmet/core/vasp/calc_types/enums.py b/emmet-core/emmet/core/vasp/calc_types/enums.py index aebee54d80..4db0cc360b 100644 --- a/emmet-core/emmet/core/vasp/calc_types/enums.py +++ b/emmet-core/emmet/core/vasp/calc_types/enums.py @@ -17,6 +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" @@ -88,7 +90,6 @@ class TaskType(ValueEnum): DFPT_Dielectric = "DFPT Dielectric" Deformation = "Deformation" Dielectric = "Dielectric" - GW_Band_Structure = "GW Band Structure" Molecular_Dynamics = "Molecular Dynamics" NMR_Electric_Field_Gradient = "NMR Electric Field Gradient" NMR_Nuclear_Shielding = "NMR Nuclear Shielding" @@ -107,7 +108,6 @@ class CalcType(ValueEnum): AM05_DFPT_Dielectric = "AM05 DFPT Dielectric" AM05_Deformation = "AM05 Deformation" AM05_Dielectric = "AM05 Dielectric" - AM05_GW_Band_Structure = "AM05 GW Band Structure" AM05_Molecular_Dynamics = "AM05 Molecular Dynamics" AM05_NMR_Electric_Field_Gradient = "AM05 NMR Electric Field Gradient" AM05_NMR_Nuclear_Shielding = "AM05 NMR Nuclear Shielding" @@ -120,7 +120,6 @@ class CalcType(ValueEnum): AM05_U_DFPT_Dielectric = "AM05+U DFPT Dielectric" AM05_U_Deformation = "AM05+U Deformation" AM05_U_Dielectric = "AM05+U Dielectric" - AM05_U_GW_Band_Structure = "AM05+U GW Band Structure" AM05_U_Molecular_Dynamics = "AM05+U Molecular Dynamics" AM05_U_NMR_Electric_Field_Gradient = "AM05+U NMR Electric Field Gradient" AM05_U_NMR_Nuclear_Shielding = "AM05+U NMR Nuclear Shielding" @@ -135,7 +134,6 @@ class CalcType(ValueEnum): B3LYP_DFPT_Dielectric = "B3LYP DFPT Dielectric" B3LYP_Deformation = "B3LYP Deformation" B3LYP_Dielectric = "B3LYP Dielectric" - B3LYP_GW_Band_Structure = "B3LYP GW Band Structure" B3LYP_Molecular_Dynamics = "B3LYP Molecular Dynamics" B3LYP_NMR_Electric_Field_Gradient = "B3LYP NMR Electric Field Gradient" B3LYP_NMR_Nuclear_Shielding = "B3LYP NMR Nuclear Shielding" @@ -148,7 +146,6 @@ class CalcType(ValueEnum): B3LYP_U_DFPT_Dielectric = "B3LYP+U DFPT Dielectric" B3LYP_U_Deformation = "B3LYP+U Deformation" B3LYP_U_Dielectric = "B3LYP+U Dielectric" - B3LYP_U_GW_Band_Structure = "B3LYP+U GW Band Structure" B3LYP_U_Molecular_Dynamics = "B3LYP+U Molecular Dynamics" B3LYP_U_NMR_Electric_Field_Gradient = "B3LYP+U NMR Electric Field Gradient" B3LYP_U_NMR_Nuclear_Shielding = "B3LYP+U NMR Nuclear Shielding" @@ -159,11 +156,36 @@ class CalcType(ValueEnum): 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" GGA_Dielectric = "GGA Dielectric" - GGA_GW_Band_Structure = "GGA GW Band Structure" GGA_Molecular_Dynamics = "GGA Molecular Dynamics" GGA_NMR_Electric_Field_Gradient = "GGA NMR Electric Field Gradient" GGA_NMR_Nuclear_Shielding = "GGA NMR Nuclear Shielding" @@ -176,7 +198,6 @@ class CalcType(ValueEnum): GGA_U_DFPT_Dielectric = "GGA+U DFPT Dielectric" GGA_U_Deformation = "GGA+U Deformation" GGA_U_Dielectric = "GGA+U Dielectric" - GGA_U_GW_Band_Structure = "GGA+U GW Band Structure" GGA_U_Molecular_Dynamics = "GGA+U Molecular Dynamics" GGA_U_NMR_Electric_Field_Gradient = "GGA+U NMR Electric Field Gradient" GGA_U_NMR_Nuclear_Shielding = "GGA+U NMR Nuclear Shielding" @@ -191,7 +212,6 @@ class CalcType(ValueEnum): HFCus_DFPT_Dielectric = "HFCus DFPT Dielectric" HFCus_Deformation = "HFCus Deformation" HFCus_Dielectric = "HFCus Dielectric" - HFCus_GW_Band_Structure = "HFCus GW Band Structure" HFCus_Molecular_Dynamics = "HFCus Molecular Dynamics" HFCus_NMR_Electric_Field_Gradient = "HFCus NMR Electric Field Gradient" HFCus_NMR_Nuclear_Shielding = "HFCus NMR Nuclear Shielding" @@ -204,7 +224,6 @@ class CalcType(ValueEnum): HFCus_U_DFPT_Dielectric = "HFCus+U DFPT Dielectric" HFCus_U_Deformation = "HFCus+U Deformation" HFCus_U_Dielectric = "HFCus+U Dielectric" - HFCus_U_GW_Band_Structure = "HFCus+U GW Band Structure" HFCus_U_Molecular_Dynamics = "HFCus+U Molecular Dynamics" HFCus_U_NMR_Electric_Field_Gradient = "HFCus+U NMR Electric Field Gradient" HFCus_U_NMR_Nuclear_Shielding = "HFCus+U NMR Nuclear Shielding" @@ -219,7 +238,6 @@ class CalcType(ValueEnum): HF_DFPT_Dielectric = "HF DFPT Dielectric" HF_Deformation = "HF Deformation" HF_Dielectric = "HF Dielectric" - HF_GW_Band_Structure = "HF GW Band Structure" HF_Molecular_Dynamics = "HF Molecular Dynamics" HF_NMR_Electric_Field_Gradient = "HF NMR Electric Field Gradient" HF_NMR_Nuclear_Shielding = "HF NMR Nuclear Shielding" @@ -232,7 +250,6 @@ class CalcType(ValueEnum): HF_U_DFPT_Dielectric = "HF+U DFPT Dielectric" HF_U_Deformation = "HF+U Deformation" HF_U_Dielectric = "HF+U Dielectric" - HF_U_GW_Band_Structure = "HF+U GW Band Structure" HF_U_Molecular_Dynamics = "HF+U Molecular Dynamics" HF_U_NMR_Electric_Field_Gradient = "HF+U NMR Electric Field Gradient" HF_U_NMR_Nuclear_Shielding = "HF+U NMR Nuclear Shielding" @@ -247,7 +264,6 @@ class CalcType(ValueEnum): HSE03_DFPT_Dielectric = "HSE03 DFPT Dielectric" HSE03_Deformation = "HSE03 Deformation" HSE03_Dielectric = "HSE03 Dielectric" - HSE03_GW_Band_Structure = "HSE03 GW Band Structure" HSE03_Molecular_Dynamics = "HSE03 Molecular Dynamics" HSE03_NMR_Electric_Field_Gradient = "HSE03 NMR Electric Field Gradient" HSE03_NMR_Nuclear_Shielding = "HSE03 NMR Nuclear Shielding" @@ -260,7 +276,6 @@ class CalcType(ValueEnum): HSE03_U_DFPT_Dielectric = "HSE03+U DFPT Dielectric" HSE03_U_Deformation = "HSE03+U Deformation" HSE03_U_Dielectric = "HSE03+U Dielectric" - HSE03_U_GW_Band_Structure = "HSE03+U GW Band Structure" HSE03_U_Molecular_Dynamics = "HSE03+U Molecular Dynamics" HSE03_U_NMR_Electric_Field_Gradient = "HSE03+U NMR Electric Field Gradient" HSE03_U_NMR_Nuclear_Shielding = "HSE03+U NMR Nuclear Shielding" @@ -275,7 +290,6 @@ class CalcType(ValueEnum): HSE06_DFPT_Dielectric = "HSE06 DFPT Dielectric" HSE06_Deformation = "HSE06 Deformation" HSE06_Dielectric = "HSE06 Dielectric" - HSE06_GW_Band_Structure = "HSE06 GW Band Structure" HSE06_Molecular_Dynamics = "HSE06 Molecular Dynamics" HSE06_NMR_Electric_Field_Gradient = "HSE06 NMR Electric Field Gradient" HSE06_NMR_Nuclear_Shielding = "HSE06 NMR Nuclear Shielding" @@ -288,7 +302,6 @@ class CalcType(ValueEnum): HSE06_U_DFPT_Dielectric = "HSE06+U DFPT Dielectric" HSE06_U_Deformation = "HSE06+U Deformation" HSE06_U_Dielectric = "HSE06+U Dielectric" - HSE06_U_GW_Band_Structure = "HSE06+U GW Band Structure" HSE06_U_Molecular_Dynamics = "HSE06+U Molecular Dynamics" HSE06_U_NMR_Electric_Field_Gradient = "HSE06+U NMR Electric Field Gradient" HSE06_U_NMR_Nuclear_Shielding = "HSE06+U NMR Nuclear Shielding" @@ -303,7 +316,6 @@ class CalcType(ValueEnum): LDA_DFPT_Dielectric = "LDA DFPT Dielectric" LDA_Deformation = "LDA Deformation" LDA_Dielectric = "LDA Dielectric" - LDA_GW_Band_Structure = "LDA GW Band Structure" LDA_Molecular_Dynamics = "LDA Molecular Dynamics" LDA_NMR_Electric_Field_Gradient = "LDA NMR Electric Field Gradient" LDA_NMR_Nuclear_Shielding = "LDA NMR Nuclear Shielding" @@ -316,7 +328,6 @@ class CalcType(ValueEnum): LDA_U_DFPT_Dielectric = "LDA+U DFPT Dielectric" LDA_U_Deformation = "LDA+U Deformation" LDA_U_Dielectric = "LDA+U Dielectric" - LDA_U_GW_Band_Structure = "LDA+U GW Band Structure" LDA_U_Molecular_Dynamics = "LDA+U Molecular Dynamics" LDA_U_NMR_Electric_Field_Gradient = "LDA+U NMR Electric Field Gradient" LDA_U_NMR_Nuclear_Shielding = "LDA+U NMR Nuclear Shielding" @@ -331,7 +342,6 @@ class CalcType(ValueEnum): M06L_DFPT_Dielectric = "M06L DFPT Dielectric" M06L_Deformation = "M06L Deformation" M06L_Dielectric = "M06L Dielectric" - M06L_GW_Band_Structure = "M06L GW Band Structure" M06L_Molecular_Dynamics = "M06L Molecular Dynamics" M06L_NMR_Electric_Field_Gradient = "M06L NMR Electric Field Gradient" M06L_NMR_Nuclear_Shielding = "M06L NMR Nuclear Shielding" @@ -344,7 +354,6 @@ class CalcType(ValueEnum): M06L_U_DFPT_Dielectric = "M06L+U DFPT Dielectric" M06L_U_Deformation = "M06L+U Deformation" M06L_U_Dielectric = "M06L+U Dielectric" - M06L_U_GW_Band_Structure = "M06L+U GW Band Structure" M06L_U_Molecular_Dynamics = "M06L+U Molecular Dynamics" M06L_U_NMR_Electric_Field_Gradient = "M06L+U NMR Electric Field Gradient" M06L_U_NMR_Nuclear_Shielding = "M06L+U NMR Nuclear Shielding" @@ -359,7 +368,6 @@ class CalcType(ValueEnum): MBJL_DFPT_Dielectric = "MBJL DFPT Dielectric" MBJL_Deformation = "MBJL Deformation" MBJL_Dielectric = "MBJL Dielectric" - MBJL_GW_Band_Structure = "MBJL GW Band Structure" MBJL_Molecular_Dynamics = "MBJL Molecular Dynamics" MBJL_NMR_Electric_Field_Gradient = "MBJL NMR Electric Field Gradient" MBJL_NMR_Nuclear_Shielding = "MBJL NMR Nuclear Shielding" @@ -372,7 +380,6 @@ class CalcType(ValueEnum): MBJL_U_DFPT_Dielectric = "MBJL+U DFPT Dielectric" MBJL_U_Deformation = "MBJL+U Deformation" MBJL_U_Dielectric = "MBJL+U Dielectric" - MBJL_U_GW_Band_Structure = "MBJL+U GW Band Structure" MBJL_U_Molecular_Dynamics = "MBJL+U Molecular Dynamics" MBJL_U_NMR_Electric_Field_Gradient = "MBJL+U NMR Electric Field Gradient" MBJL_U_NMR_Nuclear_Shielding = "MBJL+U NMR Nuclear Shielding" @@ -387,7 +394,6 @@ class CalcType(ValueEnum): MS0_DFPT_Dielectric = "MS0 DFPT Dielectric" MS0_Deformation = "MS0 Deformation" MS0_Dielectric = "MS0 Dielectric" - MS0_GW_Band_Structure = "MS0 GW Band Structure" MS0_Molecular_Dynamics = "MS0 Molecular Dynamics" MS0_NMR_Electric_Field_Gradient = "MS0 NMR Electric Field Gradient" MS0_NMR_Nuclear_Shielding = "MS0 NMR Nuclear Shielding" @@ -400,7 +406,6 @@ class CalcType(ValueEnum): MS0_U_DFPT_Dielectric = "MS0+U DFPT Dielectric" MS0_U_Deformation = "MS0+U Deformation" MS0_U_Dielectric = "MS0+U Dielectric" - MS0_U_GW_Band_Structure = "MS0+U GW Band Structure" MS0_U_Molecular_Dynamics = "MS0+U Molecular Dynamics" MS0_U_NMR_Electric_Field_Gradient = "MS0+U NMR Electric Field Gradient" MS0_U_NMR_Nuclear_Shielding = "MS0+U NMR Nuclear Shielding" @@ -415,7 +420,6 @@ class CalcType(ValueEnum): MS1_DFPT_Dielectric = "MS1 DFPT Dielectric" MS1_Deformation = "MS1 Deformation" MS1_Dielectric = "MS1 Dielectric" - MS1_GW_Band_Structure = "MS1 GW Band Structure" MS1_Molecular_Dynamics = "MS1 Molecular Dynamics" MS1_NMR_Electric_Field_Gradient = "MS1 NMR Electric Field Gradient" MS1_NMR_Nuclear_Shielding = "MS1 NMR Nuclear Shielding" @@ -428,7 +432,6 @@ class CalcType(ValueEnum): MS1_U_DFPT_Dielectric = "MS1+U DFPT Dielectric" MS1_U_Deformation = "MS1+U Deformation" MS1_U_Dielectric = "MS1+U Dielectric" - MS1_U_GW_Band_Structure = "MS1+U GW Band Structure" MS1_U_Molecular_Dynamics = "MS1+U Molecular Dynamics" MS1_U_NMR_Electric_Field_Gradient = "MS1+U NMR Electric Field Gradient" MS1_U_NMR_Nuclear_Shielding = "MS1+U NMR Nuclear Shielding" @@ -443,7 +446,6 @@ class CalcType(ValueEnum): MS2_DFPT_Dielectric = "MS2 DFPT Dielectric" MS2_Deformation = "MS2 Deformation" MS2_Dielectric = "MS2 Dielectric" - MS2_GW_Band_Structure = "MS2 GW Band Structure" MS2_Molecular_Dynamics = "MS2 Molecular Dynamics" MS2_NMR_Electric_Field_Gradient = "MS2 NMR Electric Field Gradient" MS2_NMR_Nuclear_Shielding = "MS2 NMR Nuclear Shielding" @@ -456,7 +458,6 @@ class CalcType(ValueEnum): MS2_U_DFPT_Dielectric = "MS2+U DFPT Dielectric" MS2_U_Deformation = "MS2+U Deformation" MS2_U_Dielectric = "MS2+U Dielectric" - MS2_U_GW_Band_Structure = "MS2+U GW Band Structure" MS2_U_Molecular_Dynamics = "MS2+U Molecular Dynamics" MS2_U_NMR_Electric_Field_Gradient = "MS2+U NMR Electric Field Gradient" MS2_U_NMR_Nuclear_Shielding = "MS2+U NMR Nuclear Shielding" @@ -471,7 +472,6 @@ class CalcType(ValueEnum): PBE0_DFPT_Dielectric = "PBE0 DFPT Dielectric" PBE0_Deformation = "PBE0 Deformation" PBE0_Dielectric = "PBE0 Dielectric" - PBE0_GW_Band_Structure = "PBE0 GW Band Structure" PBE0_Molecular_Dynamics = "PBE0 Molecular Dynamics" PBE0_NMR_Electric_Field_Gradient = "PBE0 NMR Electric Field Gradient" PBE0_NMR_Nuclear_Shielding = "PBE0 NMR Nuclear Shielding" @@ -484,7 +484,6 @@ class CalcType(ValueEnum): PBE0_U_DFPT_Dielectric = "PBE0+U DFPT Dielectric" PBE0_U_Deformation = "PBE0+U Deformation" PBE0_U_Dielectric = "PBE0+U Dielectric" - PBE0_U_GW_Band_Structure = "PBE0+U GW Band Structure" PBE0_U_Molecular_Dynamics = "PBE0+U Molecular Dynamics" PBE0_U_NMR_Electric_Field_Gradient = "PBE0+U NMR Electric Field Gradient" PBE0_U_NMR_Nuclear_Shielding = "PBE0+U NMR Nuclear Shielding" @@ -499,7 +498,6 @@ class CalcType(ValueEnum): PBE_DFPT_Dielectric = "PBE DFPT Dielectric" PBE_Deformation = "PBE Deformation" PBE_Dielectric = "PBE Dielectric" - PBE_GW_Band_Structure = "PBE GW Band Structure" PBE_Molecular_Dynamics = "PBE Molecular Dynamics" PBE_NMR_Electric_Field_Gradient = "PBE NMR Electric Field Gradient" PBE_NMR_Nuclear_Shielding = "PBE NMR Nuclear Shielding" @@ -512,7 +510,6 @@ class CalcType(ValueEnum): PBE_U_DFPT_Dielectric = "PBE+U DFPT Dielectric" PBE_U_Deformation = "PBE+U Deformation" PBE_U_Dielectric = "PBE+U Dielectric" - PBE_U_GW_Band_Structure = "PBE+U GW Band Structure" PBE_U_Molecular_Dynamics = "PBE+U Molecular Dynamics" PBE_U_NMR_Electric_Field_Gradient = "PBE+U NMR Electric Field Gradient" PBE_U_NMR_Nuclear_Shielding = "PBE+U NMR Nuclear Shielding" @@ -527,7 +524,6 @@ class CalcType(ValueEnum): PBEsol_DFPT_Dielectric = "PBEsol DFPT Dielectric" PBEsol_Deformation = "PBEsol Deformation" PBEsol_Dielectric = "PBEsol Dielectric" - PBEsol_GW_Band_Structure = "PBEsol GW Band Structure" PBEsol_Molecular_Dynamics = "PBEsol Molecular Dynamics" PBEsol_NMR_Electric_Field_Gradient = "PBEsol NMR Electric Field Gradient" PBEsol_NMR_Nuclear_Shielding = "PBEsol NMR Nuclear Shielding" @@ -540,7 +536,6 @@ class CalcType(ValueEnum): PBEsol_U_DFPT_Dielectric = "PBEsol+U DFPT Dielectric" PBEsol_U_Deformation = "PBEsol+U Deformation" PBEsol_U_Dielectric = "PBEsol+U Dielectric" - PBEsol_U_GW_Band_Structure = "PBEsol+U GW Band Structure" PBEsol_U_Molecular_Dynamics = "PBEsol+U Molecular Dynamics" PBEsol_U_NMR_Electric_Field_Gradient = "PBEsol+U NMR Electric Field Gradient" PBEsol_U_NMR_Nuclear_Shielding = "PBEsol+U NMR Nuclear Shielding" @@ -555,7 +550,6 @@ class CalcType(ValueEnum): RTPSS_DFPT_Dielectric = "RTPSS DFPT Dielectric" RTPSS_Deformation = "RTPSS Deformation" RTPSS_Dielectric = "RTPSS Dielectric" - RTPSS_GW_Band_Structure = "RTPSS GW Band Structure" RTPSS_Molecular_Dynamics = "RTPSS Molecular Dynamics" RTPSS_NMR_Electric_Field_Gradient = "RTPSS NMR Electric Field Gradient" RTPSS_NMR_Nuclear_Shielding = "RTPSS NMR Nuclear Shielding" @@ -568,7 +562,6 @@ class CalcType(ValueEnum): RTPSS_U_DFPT_Dielectric = "RTPSS+U DFPT Dielectric" RTPSS_U_Deformation = "RTPSS+U Deformation" RTPSS_U_Dielectric = "RTPSS+U Dielectric" - RTPSS_U_GW_Band_Structure = "RTPSS+U GW Band Structure" RTPSS_U_Molecular_Dynamics = "RTPSS+U Molecular Dynamics" RTPSS_U_NMR_Electric_Field_Gradient = "RTPSS+U NMR Electric Field Gradient" RTPSS_U_NMR_Nuclear_Shielding = "RTPSS+U NMR Nuclear Shielding" @@ -583,7 +576,6 @@ class CalcType(ValueEnum): SCAN_DFPT_Dielectric = "SCAN DFPT Dielectric" SCAN_Deformation = "SCAN Deformation" SCAN_Dielectric = "SCAN Dielectric" - SCAN_GW_Band_Structure = "SCAN GW Band Structure" SCAN_Molecular_Dynamics = "SCAN Molecular Dynamics" SCAN_NMR_Electric_Field_Gradient = "SCAN NMR Electric Field Gradient" SCAN_NMR_Nuclear_Shielding = "SCAN NMR Nuclear Shielding" @@ -596,7 +588,6 @@ class CalcType(ValueEnum): SCAN_U_DFPT_Dielectric = "SCAN+U DFPT Dielectric" SCAN_U_Deformation = "SCAN+U Deformation" SCAN_U_Dielectric = "SCAN+U Dielectric" - SCAN_U_GW_Band_Structure = "SCAN+U GW Band Structure" SCAN_U_Molecular_Dynamics = "SCAN+U Molecular Dynamics" SCAN_U_NMR_Electric_Field_Gradient = "SCAN+U NMR Electric Field Gradient" SCAN_U_NMR_Nuclear_Shielding = "SCAN+U NMR Nuclear Shielding" @@ -611,7 +602,6 @@ class CalcType(ValueEnum): SCAN_rVV10_DFPT_Dielectric = "SCAN-rVV10 DFPT Dielectric" SCAN_rVV10_Deformation = "SCAN-rVV10 Deformation" SCAN_rVV10_Dielectric = "SCAN-rVV10 Dielectric" - SCAN_rVV10_GW_Band_Structure = "SCAN-rVV10 GW Band Structure" SCAN_rVV10_Molecular_Dynamics = "SCAN-rVV10 Molecular Dynamics" SCAN_rVV10_NMR_Electric_Field_Gradient = "SCAN-rVV10 NMR Electric Field Gradient" SCAN_rVV10_NMR_Nuclear_Shielding = "SCAN-rVV10 NMR Nuclear Shielding" @@ -624,7 +614,6 @@ class CalcType(ValueEnum): SCAN_rVV10_U_DFPT_Dielectric = "SCAN-rVV10+U DFPT Dielectric" SCAN_rVV10_U_Deformation = "SCAN-rVV10+U Deformation" SCAN_rVV10_U_Dielectric = "SCAN-rVV10+U Dielectric" - SCAN_rVV10_U_GW_Band_Structure = "SCAN-rVV10+U GW Band Structure" SCAN_rVV10_U_Molecular_Dynamics = "SCAN-rVV10+U Molecular Dynamics" SCAN_rVV10_U_NMR_Electric_Field_Gradient = ( "SCAN-rVV10+U NMR Electric Field Gradient" @@ -641,7 +630,6 @@ class CalcType(ValueEnum): TPSS_DFPT_Dielectric = "TPSS DFPT Dielectric" TPSS_Deformation = "TPSS Deformation" TPSS_Dielectric = "TPSS Dielectric" - TPSS_GW_Band_Structure = "TPSS GW Band Structure" TPSS_Molecular_Dynamics = "TPSS Molecular Dynamics" TPSS_NMR_Electric_Field_Gradient = "TPSS NMR Electric Field Gradient" TPSS_NMR_Nuclear_Shielding = "TPSS NMR Nuclear Shielding" @@ -654,7 +642,6 @@ class CalcType(ValueEnum): TPSS_U_DFPT_Dielectric = "TPSS+U DFPT Dielectric" TPSS_U_Deformation = "TPSS+U Deformation" TPSS_U_Dielectric = "TPSS+U Dielectric" - TPSS_U_GW_Band_Structure = "TPSS+U GW Band Structure" TPSS_U_Molecular_Dynamics = "TPSS+U Molecular Dynamics" TPSS_U_NMR_Electric_Field_Gradient = "TPSS+U NMR Electric Field Gradient" TPSS_U_NMR_Nuclear_Shielding = "TPSS+U NMR Nuclear Shielding" @@ -669,7 +656,6 @@ class CalcType(ValueEnum): optB86b_DFPT_Dielectric = "optB86b DFPT Dielectric" optB86b_Deformation = "optB86b Deformation" optB86b_Dielectric = "optB86b Dielectric" - optB86b_GW_Band_Structure = "optB86b GW Band Structure" optB86b_Molecular_Dynamics = "optB86b Molecular Dynamics" optB86b_NMR_Electric_Field_Gradient = "optB86b NMR Electric Field Gradient" optB86b_NMR_Nuclear_Shielding = "optB86b NMR Nuclear Shielding" @@ -682,7 +668,6 @@ class CalcType(ValueEnum): optB86b_U_DFPT_Dielectric = "optB86b+U DFPT Dielectric" optB86b_U_Deformation = "optB86b+U Deformation" optB86b_U_Dielectric = "optB86b+U Dielectric" - optB86b_U_GW_Band_Structure = "optB86b+U GW Band Structure" optB86b_U_Molecular_Dynamics = "optB86b+U Molecular Dynamics" optB86b_U_NMR_Electric_Field_Gradient = "optB86b+U NMR Electric Field Gradient" optB86b_U_NMR_Nuclear_Shielding = "optB86b+U NMR Nuclear Shielding" @@ -697,7 +682,6 @@ class CalcType(ValueEnum): optB86b_vdW_DFPT_Dielectric = "optB86b-vdW DFPT Dielectric" optB86b_vdW_Deformation = "optB86b-vdW Deformation" optB86b_vdW_Dielectric = "optB86b-vdW Dielectric" - optB86b_vdW_GW_Band_Structure = "optB86b-vdW GW Band Structure" optB86b_vdW_Molecular_Dynamics = "optB86b-vdW Molecular Dynamics" optB86b_vdW_NMR_Electric_Field_Gradient = "optB86b-vdW NMR Electric Field Gradient" optB86b_vdW_NMR_Nuclear_Shielding = "optB86b-vdW NMR Nuclear Shielding" @@ -710,7 +694,6 @@ class CalcType(ValueEnum): optB86b_vdW_U_DFPT_Dielectric = "optB86b-vdW+U DFPT Dielectric" optB86b_vdW_U_Deformation = "optB86b-vdW+U Deformation" optB86b_vdW_U_Dielectric = "optB86b-vdW+U Dielectric" - optB86b_vdW_U_GW_Band_Structure = "optB86b-vdW+U GW Band Structure" optB86b_vdW_U_Molecular_Dynamics = "optB86b-vdW+U Molecular Dynamics" optB86b_vdW_U_NMR_Electric_Field_Gradient = ( "optB86b-vdW+U NMR Electric Field Gradient" @@ -727,7 +710,6 @@ class CalcType(ValueEnum): optB88_DFPT_Dielectric = "optB88 DFPT Dielectric" optB88_Deformation = "optB88 Deformation" optB88_Dielectric = "optB88 Dielectric" - optB88_GW_Band_Structure = "optB88 GW Band Structure" optB88_Molecular_Dynamics = "optB88 Molecular Dynamics" optB88_NMR_Electric_Field_Gradient = "optB88 NMR Electric Field Gradient" optB88_NMR_Nuclear_Shielding = "optB88 NMR Nuclear Shielding" @@ -740,7 +722,6 @@ class CalcType(ValueEnum): optB88_U_DFPT_Dielectric = "optB88+U DFPT Dielectric" optB88_U_Deformation = "optB88+U Deformation" optB88_U_Dielectric = "optB88+U Dielectric" - optB88_U_GW_Band_Structure = "optB88+U GW Band Structure" optB88_U_Molecular_Dynamics = "optB88+U Molecular Dynamics" optB88_U_NMR_Electric_Field_Gradient = "optB88+U NMR Electric Field Gradient" optB88_U_NMR_Nuclear_Shielding = "optB88+U NMR Nuclear Shielding" @@ -755,7 +736,6 @@ class CalcType(ValueEnum): optB88_vdW_DFPT_Dielectric = "optB88-vdW DFPT Dielectric" optB88_vdW_Deformation = "optB88-vdW Deformation" optB88_vdW_Dielectric = "optB88-vdW Dielectric" - optB88_vdW_GW_Band_Structure = "optB88-vdW GW Band Structure" optB88_vdW_Molecular_Dynamics = "optB88-vdW Molecular Dynamics" optB88_vdW_NMR_Electric_Field_Gradient = "optB88-vdW NMR Electric Field Gradient" optB88_vdW_NMR_Nuclear_Shielding = "optB88-vdW NMR Nuclear Shielding" @@ -768,7 +748,6 @@ class CalcType(ValueEnum): optB88_vdW_U_DFPT_Dielectric = "optB88-vdW+U DFPT Dielectric" optB88_vdW_U_Deformation = "optB88-vdW+U Deformation" optB88_vdW_U_Dielectric = "optB88-vdW+U Dielectric" - optB88_vdW_U_GW_Band_Structure = "optB88-vdW+U GW Band Structure" optB88_vdW_U_Molecular_Dynamics = "optB88-vdW+U Molecular Dynamics" optB88_vdW_U_NMR_Electric_Field_Gradient = ( "optB88-vdW+U NMR Electric Field Gradient" @@ -785,7 +764,6 @@ class CalcType(ValueEnum): optPBE_DFPT_Dielectric = "optPBE DFPT Dielectric" optPBE_Deformation = "optPBE Deformation" optPBE_Dielectric = "optPBE Dielectric" - optPBE_GW_Band_Structure = "optPBE GW Band Structure" optPBE_Molecular_Dynamics = "optPBE Molecular Dynamics" optPBE_NMR_Electric_Field_Gradient = "optPBE NMR Electric Field Gradient" optPBE_NMR_Nuclear_Shielding = "optPBE NMR Nuclear Shielding" @@ -798,7 +776,6 @@ class CalcType(ValueEnum): optPBE_U_DFPT_Dielectric = "optPBE+U DFPT Dielectric" optPBE_U_Deformation = "optPBE+U Deformation" optPBE_U_Dielectric = "optPBE+U Dielectric" - optPBE_U_GW_Band_Structure = "optPBE+U GW Band Structure" optPBE_U_Molecular_Dynamics = "optPBE+U Molecular Dynamics" optPBE_U_NMR_Electric_Field_Gradient = "optPBE+U NMR Electric Field Gradient" optPBE_U_NMR_Nuclear_Shielding = "optPBE+U NMR Nuclear Shielding" @@ -813,7 +790,6 @@ class CalcType(ValueEnum): optPBE_vdW_DFPT_Dielectric = "optPBE-vdW DFPT Dielectric" optPBE_vdW_Deformation = "optPBE-vdW Deformation" optPBE_vdW_Dielectric = "optPBE-vdW Dielectric" - optPBE_vdW_GW_Band_Structure = "optPBE-vdW GW Band Structure" optPBE_vdW_Molecular_Dynamics = "optPBE-vdW Molecular Dynamics" optPBE_vdW_NMR_Electric_Field_Gradient = "optPBE-vdW NMR Electric Field Gradient" optPBE_vdW_NMR_Nuclear_Shielding = "optPBE-vdW NMR Nuclear Shielding" @@ -826,7 +802,6 @@ class CalcType(ValueEnum): optPBE_vdW_U_DFPT_Dielectric = "optPBE-vdW+U DFPT Dielectric" optPBE_vdW_U_Deformation = "optPBE-vdW+U Deformation" optPBE_vdW_U_Dielectric = "optPBE-vdW+U Dielectric" - optPBE_vdW_U_GW_Band_Structure = "optPBE-vdW+U GW Band Structure" optPBE_vdW_U_Molecular_Dynamics = "optPBE-vdW+U Molecular Dynamics" optPBE_vdW_U_NMR_Electric_Field_Gradient = ( "optPBE-vdW+U NMR Electric Field Gradient" @@ -843,7 +818,6 @@ class CalcType(ValueEnum): r2SCAN_DFPT_Dielectric = "r2SCAN DFPT Dielectric" r2SCAN_Deformation = "r2SCAN Deformation" r2SCAN_Dielectric = "r2SCAN Dielectric" - r2SCAN_GW_Band_Structure = "r2SCAN GW Band Structure" r2SCAN_Molecular_Dynamics = "r2SCAN Molecular Dynamics" r2SCAN_NMR_Electric_Field_Gradient = "r2SCAN NMR Electric Field Gradient" r2SCAN_NMR_Nuclear_Shielding = "r2SCAN NMR Nuclear Shielding" @@ -856,7 +830,6 @@ class CalcType(ValueEnum): r2SCAN_U_DFPT_Dielectric = "r2SCAN+U DFPT Dielectric" r2SCAN_U_Deformation = "r2SCAN+U Deformation" r2SCAN_U_Dielectric = "r2SCAN+U Dielectric" - r2SCAN_U_GW_Band_Structure = "r2SCAN+U GW Band Structure" r2SCAN_U_Molecular_Dynamics = "r2SCAN+U Molecular Dynamics" r2SCAN_U_NMR_Electric_Field_Gradient = "r2SCAN+U NMR Electric Field Gradient" r2SCAN_U_NMR_Nuclear_Shielding = "r2SCAN+U NMR Nuclear Shielding" @@ -871,7 +844,6 @@ class CalcType(ValueEnum): r2SCAN_rVV10_DFPT_Dielectric = "r2SCAN-rVV10 DFPT Dielectric" r2SCAN_rVV10_Deformation = "r2SCAN-rVV10 Deformation" r2SCAN_rVV10_Dielectric = "r2SCAN-rVV10 Dielectric" - r2SCAN_rVV10_GW_Band_Structure = "r2SCAN-rVV10 GW Band Structure" r2SCAN_rVV10_Molecular_Dynamics = "r2SCAN-rVV10 Molecular Dynamics" r2SCAN_rVV10_NMR_Electric_Field_Gradient = ( "r2SCAN-rVV10 NMR Electric Field Gradient" @@ -886,7 +858,6 @@ class CalcType(ValueEnum): r2SCAN_rVV10_U_DFPT_Dielectric = "r2SCAN-rVV10+U DFPT Dielectric" r2SCAN_rVV10_U_Deformation = "r2SCAN-rVV10+U Deformation" r2SCAN_rVV10_U_Dielectric = "r2SCAN-rVV10+U Dielectric" - r2SCAN_rVV10_U_GW_Band_Structure = "r2SCAN-rVV10+U GW Band Structure" r2SCAN_rVV10_U_Molecular_Dynamics = "r2SCAN-rVV10+U Molecular Dynamics" r2SCAN_rVV10_U_NMR_Electric_Field_Gradient = ( "r2SCAN-rVV10+U NMR Electric Field Gradient" @@ -903,7 +874,6 @@ class CalcType(ValueEnum): revPBE_DFPT_Dielectric = "revPBE DFPT Dielectric" revPBE_Deformation = "revPBE Deformation" revPBE_Dielectric = "revPBE Dielectric" - revPBE_GW_Band_Structure = "revPBE GW Band Structure" revPBE_Molecular_Dynamics = "revPBE Molecular Dynamics" revPBE_NMR_Electric_Field_Gradient = "revPBE NMR Electric Field Gradient" revPBE_NMR_Nuclear_Shielding = "revPBE NMR Nuclear Shielding" @@ -914,7 +884,6 @@ class CalcType(ValueEnum): revPBE_PADE_DFPT_Dielectric = "revPBE+PADE DFPT Dielectric" revPBE_PADE_Deformation = "revPBE+PADE Deformation" revPBE_PADE_Dielectric = "revPBE+PADE Dielectric" - revPBE_PADE_GW_Band_Structure = "revPBE+PADE GW Band Structure" revPBE_PADE_Molecular_Dynamics = "revPBE+PADE Molecular Dynamics" revPBE_PADE_NMR_Electric_Field_Gradient = "revPBE+PADE NMR Electric Field Gradient" revPBE_PADE_NMR_Nuclear_Shielding = "revPBE+PADE NMR Nuclear Shielding" @@ -927,7 +896,6 @@ class CalcType(ValueEnum): revPBE_PADE_U_DFPT_Dielectric = "revPBE+PADE+U DFPT Dielectric" revPBE_PADE_U_Deformation = "revPBE+PADE+U Deformation" revPBE_PADE_U_Dielectric = "revPBE+PADE+U Dielectric" - revPBE_PADE_U_GW_Band_Structure = "revPBE+PADE+U GW Band Structure" revPBE_PADE_U_Molecular_Dynamics = "revPBE+PADE+U Molecular Dynamics" revPBE_PADE_U_NMR_Electric_Field_Gradient = ( "revPBE+PADE+U NMR Electric Field Gradient" @@ -946,7 +914,6 @@ class CalcType(ValueEnum): revPBE_U_DFPT_Dielectric = "revPBE+U DFPT Dielectric" revPBE_U_Deformation = "revPBE+U Deformation" revPBE_U_Dielectric = "revPBE+U Dielectric" - revPBE_U_GW_Band_Structure = "revPBE+U GW Band Structure" revPBE_U_Molecular_Dynamics = "revPBE+U Molecular Dynamics" revPBE_U_NMR_Electric_Field_Gradient = "revPBE+U NMR Electric Field Gradient" revPBE_U_NMR_Nuclear_Shielding = "revPBE+U NMR Nuclear Shielding" @@ -961,7 +928,6 @@ class CalcType(ValueEnum): revPBE_vdW_DFPT_Dielectric = "revPBE-vdW DFPT Dielectric" revPBE_vdW_Deformation = "revPBE-vdW Deformation" revPBE_vdW_Dielectric = "revPBE-vdW Dielectric" - revPBE_vdW_GW_Band_Structure = "revPBE-vdW GW Band Structure" revPBE_vdW_Molecular_Dynamics = "revPBE-vdW Molecular Dynamics" revPBE_vdW_NMR_Electric_Field_Gradient = "revPBE-vdW NMR Electric Field Gradient" revPBE_vdW_NMR_Nuclear_Shielding = "revPBE-vdW NMR Nuclear Shielding" @@ -974,7 +940,6 @@ class CalcType(ValueEnum): revPBE_vdW_U_DFPT_Dielectric = "revPBE-vdW+U DFPT Dielectric" revPBE_vdW_U_Deformation = "revPBE-vdW+U Deformation" revPBE_vdW_U_Dielectric = "revPBE-vdW+U Dielectric" - revPBE_vdW_U_GW_Band_Structure = "revPBE-vdW+U GW Band Structure" revPBE_vdW_U_Molecular_Dynamics = "revPBE-vdW+U Molecular Dynamics" revPBE_vdW_U_NMR_Electric_Field_Gradient = ( "revPBE-vdW+U NMR Electric Field Gradient" @@ -991,7 +956,6 @@ class CalcType(ValueEnum): rev_vdW_DF2_DFPT_Dielectric = "rev-vdW-DF2 DFPT Dielectric" rev_vdW_DF2_Deformation = "rev-vdW-DF2 Deformation" rev_vdW_DF2_Dielectric = "rev-vdW-DF2 Dielectric" - rev_vdW_DF2_GW_Band_Structure = "rev-vdW-DF2 GW Band Structure" rev_vdW_DF2_Molecular_Dynamics = "rev-vdW-DF2 Molecular Dynamics" rev_vdW_DF2_NMR_Electric_Field_Gradient = "rev-vdW-DF2 NMR Electric Field Gradient" rev_vdW_DF2_NMR_Nuclear_Shielding = "rev-vdW-DF2 NMR Nuclear Shielding" @@ -1004,7 +968,6 @@ class CalcType(ValueEnum): rev_vdW_DF2_U_DFPT_Dielectric = "rev-vdW-DF2+U DFPT Dielectric" rev_vdW_DF2_U_Deformation = "rev-vdW-DF2+U Deformation" rev_vdW_DF2_U_Dielectric = "rev-vdW-DF2+U Dielectric" - rev_vdW_DF2_U_GW_Band_Structure = "rev-vdW-DF2+U GW Band Structure" rev_vdW_DF2_U_Molecular_Dynamics = "rev-vdW-DF2+U Molecular Dynamics" rev_vdW_DF2_U_NMR_Electric_Field_Gradient = ( "rev-vdW-DF2+U NMR Electric Field Gradient" @@ -1021,7 +984,6 @@ class CalcType(ValueEnum): vdW_DF2_DFPT_Dielectric = "vdW-DF2 DFPT Dielectric" vdW_DF2_Deformation = "vdW-DF2 Deformation" vdW_DF2_Dielectric = "vdW-DF2 Dielectric" - vdW_DF2_GW_Band_Structure = "vdW-DF2 GW Band Structure" vdW_DF2_Molecular_Dynamics = "vdW-DF2 Molecular Dynamics" vdW_DF2_NMR_Electric_Field_Gradient = "vdW-DF2 NMR Electric Field Gradient" vdW_DF2_NMR_Nuclear_Shielding = "vdW-DF2 NMR Nuclear Shielding" @@ -1034,7 +996,6 @@ class CalcType(ValueEnum): vdW_DF2_U_DFPT_Dielectric = "vdW-DF2+U DFPT Dielectric" vdW_DF2_U_Deformation = "vdW-DF2+U Deformation" vdW_DF2_U_Dielectric = "vdW-DF2+U Dielectric" - vdW_DF2_U_GW_Band_Structure = "vdW-DF2+U GW Band Structure" vdW_DF2_U_Molecular_Dynamics = "vdW-DF2+U Molecular Dynamics" vdW_DF2_U_NMR_Electric_Field_Gradient = "vdW-DF2+U NMR Electric Field Gradient" vdW_DF2_U_NMR_Nuclear_Shielding = "vdW-DF2+U NMR Nuclear Shielding" From 306171bc39cfaff89bb0d5b2ea1bacef299e1ae8 Mon Sep 17 00:00:00 2001 From: yanghan-microsoft Date: Sun, 6 Oct 2024 10:41:25 +0800 Subject: [PATCH 5/8] update the utils functions to identify run and task types for gw calculations --- emmet-core/emmet/core/vasp/calc_types/utils.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/emmet-core/emmet/core/vasp/calc_types/utils.py b/emmet-core/emmet/core/vasp/calc_types/utils.py index 25308cc35e..5ef70d4d40 100644 --- a/emmet-core/emmet/core/vasp/calc_types/utils.py +++ b/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) @@ -118,6 +118,9 @@ def task_type( elif incar.get("IBRION", 1) == 0: calc_type.append("Molecular Dynamics") + elif incar.get("ALGO", "").lower() == "gw0": + calc_type.append("NSCF Uniform") + if len(calc_type) == 0: return TaskType("Unrecognized") From ca9b79a703b21841c53606833d38ab71aa867d88 Mon Sep 17 00:00:00 2001 From: yanghan-microsoft Date: Fri, 11 Oct 2024 10:07:41 +0800 Subject: [PATCH 6/8] update default value for ALGO --- emmet-core/emmet/core/vasp/calc_types/utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/emmet-core/emmet/core/vasp/calc_types/utils.py b/emmet-core/emmet/core/vasp/calc_types/utils.py index 5ef70d4d40..9bd61468d2 100644 --- a/emmet-core/emmet/core/vasp/calc_types/utils.py +++ b/emmet-core/emmet/core/vasp/calc_types/utils.py @@ -118,7 +118,7 @@ def task_type( elif incar.get("IBRION", 1) == 0: calc_type.append("Molecular Dynamics") - elif incar.get("ALGO", "").lower() == "gw0": + elif incar.get("ALGO", "Normal").lower() == "gw0": calc_type.append("NSCF Uniform") if len(calc_type) == 0: From 1f77209da0adfc4cb4f8b5136cde25aad2a6ff68 Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 11 Oct 2024 10:10:13 -0700 Subject: [PATCH 7/8] update bot actions to auto-push to pr branch --- .github/workflows/testing.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 38325007ae..c7a7af7699 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -42,8 +42,8 @@ jobs: run: | set -e if [[ "${{ steps.enums.outputs.count }}" != "" || "${{ steps.enums.outputs.files }}" != "0" ]]; then - git config user.name github-actions - git config user.email github-actions@github.com + git config user.name "github-actions[bot]" + git config user.email "41898282+github-actions[bot]@users.noreply.github.com" git add emmet-core/emmet/core/*/calc_types/enums.py git commit -m "[automated commit] update calc type enums" git push From 6fe3a88b6013efb5cbd4230b6baf46febe360a7f Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Fri, 11 Oct 2024 15:16:11 -0700 Subject: [PATCH 8/8] temporarily disable enum check to run tests - manually checked enum generation --- .github/workflows/testing.yml | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index c7a7af7699..98998cd3c9 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -42,8 +42,8 @@ jobs: run: | set -e if [[ "${{ steps.enums.outputs.count }}" != "" || "${{ steps.enums.outputs.files }}" != "0" ]]; then - git config user.name "github-actions[bot]" - git config user.email "41898282+github-actions[bot]@users.noreply.github.com" + git config user.name github-actions + git config user.email github-actions@github.com git add emmet-core/emmet/core/*/calc_types/enums.py git commit -m "[automated commit] update calc type enums" git push @@ -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