diff --git a/.gitignore b/.gitignore index 101a7ba70f..328ef02342 100644 --- a/.gitignore +++ b/.gitignore @@ -117,3 +117,6 @@ emmet/scripts/token.json .vscode Error_Record + +# emmet autogenerated enums +emmet-core/emmet/core/vasp/calc_types/enums.py diff --git a/emmet-builders/emmet/builders/vasp/materials.py b/emmet-builders/emmet/builders/vasp/materials.py index a986b5a63c..25a109054e 100644 --- a/emmet-builders/emmet/builders/vasp/materials.py +++ b/emmet-builders/emmet/builders/vasp/materials.py @@ -94,20 +94,18 @@ def prechunk(self, number_splits: int) -> Iterable[Dict]: temp_query["tags"] = {"$in": self.settings.BUILD_TAGS} self.logger.info("Finding tasks to process") - all_tasks = { - doc[self.tasks.key] - for doc in self.tasks.query(temp_query, [self.tasks.key]) - } - processed_tasks = { - t_id - for d in self.materials.query({}, ["task_ids"]) - for t_id in d.get("task_ids", []) - } - to_process_tasks = all_tasks - processed_tasks - to_process_forms = self.tasks.distinct( - "formula_pretty", {self.tasks.key: {"$in": list(to_process_tasks)}} + all_tasks = list( + self.tasks.query(temp_query, [self.tasks.key, "formula_pretty"]) ) + processed_tasks = set(self.materials.distinct("task_ids")) + to_process_tasks = {d[self.tasks.key] for d in all_tasks} - processed_tasks + to_process_forms = { + d["formula_pretty"] + for d in all_tasks + if d[self.tasks.key] in to_process_tasks + } + for formula_chunk in grouper(to_process_forms, number_splits): yield {"formula_pretty": {"$in": list(formula_chunk)}} @@ -144,19 +142,18 @@ def get_items(self) -> Iterator[List[Dict]]: temp_query["tags"] = {"$in": self.settings.BUILD_TAGS} self.logger.info("Finding tasks to process") - all_tasks = { - doc[self.tasks.key] - for doc in self.tasks.query(temp_query, [self.tasks.key]) - } - processed_tasks = { - t_id - for d in self.materials.query({}, ["task_ids"]) - for t_id in d.get("task_ids", []) - } - to_process_tasks = all_tasks - processed_tasks - to_process_forms = self.tasks.distinct( - "formula_pretty", {self.tasks.key: {"$in": list(to_process_tasks)}} + all_tasks = list( + self.tasks.query(temp_query, [self.tasks.key, "formula_pretty"]) ) + + processed_tasks = set(self.materials.distinct("task_ids")) + to_process_tasks = {d[self.tasks.key] for d in all_tasks} - processed_tasks + to_process_forms = { + d["formula_pretty"] + for d in all_tasks + if d[self.tasks.key] in to_process_tasks + } + self.logger.info(f"Found {len(to_process_tasks)} unprocessed tasks") self.logger.info(f"Found {len(to_process_forms)} unprocessed formulas") @@ -197,10 +194,7 @@ def get_items(self) -> Iterator[List[Dict]]: self.tasks.query(criteria=tasks_query, properties=projected_fields) ) for t in tasks: - if t[self.tasks.key] in invalid_ids: - t["is_valid"] = False - else: - t["is_valid"] = True + t["is_valid"] = t[self.tasks.key] not in invalid_ids yield tasks diff --git a/emmet-core/emmet/core/vasp/calc_types/enums.py b/emmet-core/emmet/core/vasp/calc_types/enums.py deleted file mode 100644 index e54b9d782d..0000000000 --- a/emmet-core/emmet/core/vasp/calc_types/enums.py +++ /dev/null @@ -1,765 +0,0 @@ -""" -Autogenerated Enums for VASP RunType, TaskType, and CalcType -Do not edit this by hand. Edit generate.py or run_types.yaml instead -""" -from emmet.core.utils import ValueEnum - - -class RunType(ValueEnum): - """VASP calculation run types""" - - AM05 = "AM05" - GGA = "GGA" - PBE = "PBE" - PBESol = "PBESol" - RevPBE_PADE = "RevPBE+PADE" - optB86b = "optB86b" - optB88 = "optB88" - optPBE = "optPBE" - revPBE = "revPBE" - B3LYP = "B3LYP" - HF = "HF" - HSE03 = "HSE03" - HSE06 = "HSE06" - PB0 = "PB0" - M06L = "M06L" - MBJL = "MBJL" - MS0 = "MS0" - MS1 = "MS1" - MS2 = "MS2" - RTPSS = "RTPSS" - SCAN = "SCAN" - TPSS = "TPSS" - SCAN_rVV10 = "SCAN-rVV10" - optB86b_vdW = "optB86b-vdW" - optB88_vdW = "optB88-vdW" - optPBE_vdW = "optPBE-vdW" - rev_vdW_DF2 = "rev-vdW-DF2" - revPBE_vdW = "revPBE-vdW" - vdW_DF2 = "vdW-DF2" - AM05_U = "AM05+U" - GGA_U = "GGA+U" - PBE_U = "PBE+U" - PBESol_U = "PBESol+U" - RevPBE_PADE_U = "RevPBE+PADE+U" - optB86b_U = "optB86b+U" - optB88_U = "optB88+U" - optPBE_U = "optPBE+U" - revPBE_U = "revPBE+U" - B3LYP_U = "B3LYP+U" - HF_U = "HF+U" - HSE03_U = "HSE03+U" - HSE06_U = "HSE06+U" - PB0_U = "PB0+U" - M06L_U = "M06L+U" - MBJL_U = "MBJL+U" - MS0_U = "MS0+U" - MS1_U = "MS1+U" - MS2_U = "MS2+U" - RTPSS_U = "RTPSS+U" - SCAN_U = "SCAN+U" - TPSS_U = "TPSS+U" - SCAN_rVV10_U = "SCAN-rVV10+U" - optB86b_vdW_U = "optB86b-vdW+U" - optB88_vdW_U = "optB88-vdW+U" - optPBE_vdW_U = "optPBE-vdW+U" - rev_vdW_DF2_U = "rev-vdW-DF2+U" - revPBE_vdW_U = "revPBE-vdW+U" - vdW_DF2_U = "vdW-DF2+U" - LDA = "LDA" - LDA_U = "LDA+U" - - -class TaskType(ValueEnum): - """VASP calculation task types""" - - NSCF_Line = "NSCF Line" - NSCF_Uniform = "NSCF Uniform" - Dielectric = "Dielectric" - DFPT = "DFPT" - DFPT_Dielectric = "DFPT Dielectric" - NMR_Nuclear_Shielding = "NMR Nuclear Shielding" - NMR_Electric_Field_Gradient = "NMR Electric Field Gradient" - Static = "Static" - Structure_Optimization = "Structure Optimization" - Deformation = "Deformation" - Unrecognized = "Unrecognized" - - -class CalcType(ValueEnum): - """VASP calculation types""" - - AM05_NSCF_Line = "AM05 NSCF Line" - AM05_NSCF_Uniform = "AM05 NSCF Uniform" - AM05_Dielectric = "AM05 Dielectric" - AM05_DFPT = "AM05 DFPT" - AM05_DFPT_Dielectric = "AM05 DFPT Dielectric" - AM05_NMR_Nuclear_Shielding = "AM05 NMR Nuclear Shielding" - AM05_NMR_Electric_Field_Gradient = "AM05 NMR Electric Field Gradient" - AM05_Static = "AM05 Static" - AM05_Structure_Optimization = "AM05 Structure Optimization" - AM05_Deformation = "AM05 Deformation" - AM05_Unrecognized = "AM05 Unrecognized" - GGA_NSCF_Line = "GGA NSCF Line" - GGA_NSCF_Uniform = "GGA NSCF Uniform" - GGA_Dielectric = "GGA Dielectric" - GGA_DFPT = "GGA DFPT" - GGA_DFPT_Dielectric = "GGA DFPT Dielectric" - GGA_NMR_Nuclear_Shielding = "GGA NMR Nuclear Shielding" - GGA_NMR_Electric_Field_Gradient = "GGA NMR Electric Field Gradient" - GGA_Static = "GGA Static" - GGA_Structure_Optimization = "GGA Structure Optimization" - GGA_Deformation = "GGA Deformation" - GGA_Unrecognized = "GGA Unrecognized" - PBE_NSCF_Line = "PBE NSCF Line" - PBE_NSCF_Uniform = "PBE NSCF Uniform" - PBE_Dielectric = "PBE Dielectric" - PBE_DFPT = "PBE DFPT" - PBE_DFPT_Dielectric = "PBE DFPT Dielectric" - PBE_NMR_Nuclear_Shielding = "PBE NMR Nuclear Shielding" - PBE_NMR_Electric_Field_Gradient = "PBE NMR Electric Field Gradient" - PBE_Static = "PBE Static" - PBE_Structure_Optimization = "PBE Structure Optimization" - PBE_Deformation = "PBE Deformation" - PBE_Unrecognized = "PBE Unrecognized" - PBESol_NSCF_Line = "PBESol NSCF Line" - PBESol_NSCF_Uniform = "PBESol NSCF Uniform" - PBESol_Dielectric = "PBESol Dielectric" - PBESol_DFPT = "PBESol DFPT" - PBESol_DFPT_Dielectric = "PBESol DFPT Dielectric" - PBESol_NMR_Nuclear_Shielding = "PBESol NMR Nuclear Shielding" - PBESol_NMR_Electric_Field_Gradient = "PBESol NMR Electric Field Gradient" - PBESol_Static = "PBESol Static" - PBESol_Structure_Optimization = "PBESol Structure Optimization" - PBESol_Deformation = "PBESol Deformation" - PBESol_Unrecognized = "PBESol Unrecognized" - RevPBE_PADE_NSCF_Line = "RevPBE+PADE NSCF Line" - RevPBE_PADE_NSCF_Uniform = "RevPBE+PADE NSCF Uniform" - RevPBE_PADE_Dielectric = "RevPBE+PADE Dielectric" - RevPBE_PADE_DFPT = "RevPBE+PADE DFPT" - RevPBE_PADE_DFPT_Dielectric = "RevPBE+PADE DFPT Dielectric" - RevPBE_PADE_NMR_Nuclear_Shielding = "RevPBE+PADE NMR Nuclear Shielding" - RevPBE_PADE_NMR_Electric_Field_Gradient = "RevPBE+PADE NMR Electric Field Gradient" - RevPBE_PADE_Static = "RevPBE+PADE Static" - RevPBE_PADE_Structure_Optimization = "RevPBE+PADE Structure Optimization" - RevPBE_PADE_Deformation = "RevPBE+PADE Deformation" - RevPBE_PADE_Unrecognized = "RevPBE+PADE Unrecognized" - optB86b_NSCF_Line = "optB86b NSCF Line" - optB86b_NSCF_Uniform = "optB86b NSCF Uniform" - optB86b_Dielectric = "optB86b Dielectric" - optB86b_DFPT = "optB86b DFPT" - optB86b_DFPT_Dielectric = "optB86b DFPT Dielectric" - optB86b_NMR_Nuclear_Shielding = "optB86b NMR Nuclear Shielding" - optB86b_NMR_Electric_Field_Gradient = "optB86b NMR Electric Field Gradient" - optB86b_Static = "optB86b Static" - optB86b_Structure_Optimization = "optB86b Structure Optimization" - optB86b_Deformation = "optB86b Deformation" - optB86b_Unrecognized = "optB86b Unrecognized" - optB88_NSCF_Line = "optB88 NSCF Line" - optB88_NSCF_Uniform = "optB88 NSCF Uniform" - optB88_Dielectric = "optB88 Dielectric" - optB88_DFPT = "optB88 DFPT" - optB88_DFPT_Dielectric = "optB88 DFPT Dielectric" - optB88_NMR_Nuclear_Shielding = "optB88 NMR Nuclear Shielding" - optB88_NMR_Electric_Field_Gradient = "optB88 NMR Electric Field Gradient" - optB88_Static = "optB88 Static" - optB88_Structure_Optimization = "optB88 Structure Optimization" - optB88_Deformation = "optB88 Deformation" - optB88_Unrecognized = "optB88 Unrecognized" - optPBE_NSCF_Line = "optPBE NSCF Line" - optPBE_NSCF_Uniform = "optPBE NSCF Uniform" - optPBE_Dielectric = "optPBE Dielectric" - optPBE_DFPT = "optPBE DFPT" - optPBE_DFPT_Dielectric = "optPBE DFPT Dielectric" - optPBE_NMR_Nuclear_Shielding = "optPBE NMR Nuclear Shielding" - optPBE_NMR_Electric_Field_Gradient = "optPBE NMR Electric Field Gradient" - optPBE_Static = "optPBE Static" - optPBE_Structure_Optimization = "optPBE Structure Optimization" - optPBE_Deformation = "optPBE Deformation" - optPBE_Unrecognized = "optPBE Unrecognized" - revPBE_NSCF_Line = "revPBE NSCF Line" - revPBE_NSCF_Uniform = "revPBE NSCF Uniform" - revPBE_Dielectric = "revPBE Dielectric" - revPBE_DFPT = "revPBE DFPT" - revPBE_DFPT_Dielectric = "revPBE DFPT Dielectric" - revPBE_NMR_Nuclear_Shielding = "revPBE NMR Nuclear Shielding" - revPBE_NMR_Electric_Field_Gradient = "revPBE NMR Electric Field Gradient" - revPBE_Static = "revPBE Static" - revPBE_Structure_Optimization = "revPBE Structure Optimization" - revPBE_Deformation = "revPBE Deformation" - revPBE_Unrecognized = "revPBE Unrecognized" - B3LYP_NSCF_Line = "B3LYP NSCF Line" - B3LYP_NSCF_Uniform = "B3LYP NSCF Uniform" - B3LYP_Dielectric = "B3LYP Dielectric" - B3LYP_DFPT = "B3LYP DFPT" - B3LYP_DFPT_Dielectric = "B3LYP DFPT Dielectric" - B3LYP_NMR_Nuclear_Shielding = "B3LYP NMR Nuclear Shielding" - B3LYP_NMR_Electric_Field_Gradient = "B3LYP NMR Electric Field Gradient" - B3LYP_Static = "B3LYP Static" - B3LYP_Structure_Optimization = "B3LYP Structure Optimization" - B3LYP_Deformation = "B3LYP Deformation" - B3LYP_Unrecognized = "B3LYP Unrecognized" - HF_NSCF_Line = "HF NSCF Line" - HF_NSCF_Uniform = "HF NSCF Uniform" - HF_Dielectric = "HF Dielectric" - HF_DFPT = "HF DFPT" - HF_DFPT_Dielectric = "HF DFPT Dielectric" - HF_NMR_Nuclear_Shielding = "HF NMR Nuclear Shielding" - HF_NMR_Electric_Field_Gradient = "HF NMR Electric Field Gradient" - HF_Static = "HF Static" - HF_Structure_Optimization = "HF Structure Optimization" - HF_Deformation = "HF Deformation" - HF_Unrecognized = "HF Unrecognized" - HSE03_NSCF_Line = "HSE03 NSCF Line" - HSE03_NSCF_Uniform = "HSE03 NSCF Uniform" - HSE03_Dielectric = "HSE03 Dielectric" - HSE03_DFPT = "HSE03 DFPT" - HSE03_DFPT_Dielectric = "HSE03 DFPT Dielectric" - HSE03_NMR_Nuclear_Shielding = "HSE03 NMR Nuclear Shielding" - HSE03_NMR_Electric_Field_Gradient = "HSE03 NMR Electric Field Gradient" - HSE03_Static = "HSE03 Static" - HSE03_Structure_Optimization = "HSE03 Structure Optimization" - HSE03_Deformation = "HSE03 Deformation" - HSE03_Unrecognized = "HSE03 Unrecognized" - HSE06_NSCF_Line = "HSE06 NSCF Line" - HSE06_NSCF_Uniform = "HSE06 NSCF Uniform" - HSE06_Dielectric = "HSE06 Dielectric" - HSE06_DFPT = "HSE06 DFPT" - HSE06_DFPT_Dielectric = "HSE06 DFPT Dielectric" - HSE06_NMR_Nuclear_Shielding = "HSE06 NMR Nuclear Shielding" - HSE06_NMR_Electric_Field_Gradient = "HSE06 NMR Electric Field Gradient" - HSE06_Static = "HSE06 Static" - HSE06_Structure_Optimization = "HSE06 Structure Optimization" - HSE06_Deformation = "HSE06 Deformation" - HSE06_Unrecognized = "HSE06 Unrecognized" - PB0_NSCF_Line = "PB0 NSCF Line" - PB0_NSCF_Uniform = "PB0 NSCF Uniform" - PB0_Dielectric = "PB0 Dielectric" - PB0_DFPT = "PB0 DFPT" - PB0_DFPT_Dielectric = "PB0 DFPT Dielectric" - PB0_NMR_Nuclear_Shielding = "PB0 NMR Nuclear Shielding" - PB0_NMR_Electric_Field_Gradient = "PB0 NMR Electric Field Gradient" - PB0_Static = "PB0 Static" - PB0_Structure_Optimization = "PB0 Structure Optimization" - PB0_Deformation = "PB0 Deformation" - PB0_Unrecognized = "PB0 Unrecognized" - M06L_NSCF_Line = "M06L NSCF Line" - M06L_NSCF_Uniform = "M06L NSCF Uniform" - M06L_Dielectric = "M06L Dielectric" - M06L_DFPT = "M06L DFPT" - M06L_DFPT_Dielectric = "M06L DFPT Dielectric" - M06L_NMR_Nuclear_Shielding = "M06L NMR Nuclear Shielding" - M06L_NMR_Electric_Field_Gradient = "M06L NMR Electric Field Gradient" - M06L_Static = "M06L Static" - M06L_Structure_Optimization = "M06L Structure Optimization" - M06L_Deformation = "M06L Deformation" - M06L_Unrecognized = "M06L Unrecognized" - MBJL_NSCF_Line = "MBJL NSCF Line" - MBJL_NSCF_Uniform = "MBJL NSCF Uniform" - MBJL_Dielectric = "MBJL Dielectric" - MBJL_DFPT = "MBJL DFPT" - MBJL_DFPT_Dielectric = "MBJL DFPT Dielectric" - MBJL_NMR_Nuclear_Shielding = "MBJL NMR Nuclear Shielding" - MBJL_NMR_Electric_Field_Gradient = "MBJL NMR Electric Field Gradient" - MBJL_Static = "MBJL Static" - MBJL_Structure_Optimization = "MBJL Structure Optimization" - MBJL_Deformation = "MBJL Deformation" - MBJL_Unrecognized = "MBJL Unrecognized" - MS0_NSCF_Line = "MS0 NSCF Line" - MS0_NSCF_Uniform = "MS0 NSCF Uniform" - MS0_Dielectric = "MS0 Dielectric" - MS0_DFPT = "MS0 DFPT" - MS0_DFPT_Dielectric = "MS0 DFPT Dielectric" - MS0_NMR_Nuclear_Shielding = "MS0 NMR Nuclear Shielding" - MS0_NMR_Electric_Field_Gradient = "MS0 NMR Electric Field Gradient" - MS0_Static = "MS0 Static" - MS0_Structure_Optimization = "MS0 Structure Optimization" - MS0_Deformation = "MS0 Deformation" - MS0_Unrecognized = "MS0 Unrecognized" - MS1_NSCF_Line = "MS1 NSCF Line" - MS1_NSCF_Uniform = "MS1 NSCF Uniform" - MS1_Dielectric = "MS1 Dielectric" - MS1_DFPT = "MS1 DFPT" - MS1_DFPT_Dielectric = "MS1 DFPT Dielectric" - MS1_NMR_Nuclear_Shielding = "MS1 NMR Nuclear Shielding" - MS1_NMR_Electric_Field_Gradient = "MS1 NMR Electric Field Gradient" - MS1_Static = "MS1 Static" - MS1_Structure_Optimization = "MS1 Structure Optimization" - MS1_Deformation = "MS1 Deformation" - MS1_Unrecognized = "MS1 Unrecognized" - MS2_NSCF_Line = "MS2 NSCF Line" - MS2_NSCF_Uniform = "MS2 NSCF Uniform" - MS2_Dielectric = "MS2 Dielectric" - MS2_DFPT = "MS2 DFPT" - MS2_DFPT_Dielectric = "MS2 DFPT Dielectric" - MS2_NMR_Nuclear_Shielding = "MS2 NMR Nuclear Shielding" - MS2_NMR_Electric_Field_Gradient = "MS2 NMR Electric Field Gradient" - MS2_Static = "MS2 Static" - MS2_Structure_Optimization = "MS2 Structure Optimization" - MS2_Deformation = "MS2 Deformation" - MS2_Unrecognized = "MS2 Unrecognized" - RTPSS_NSCF_Line = "RTPSS NSCF Line" - RTPSS_NSCF_Uniform = "RTPSS NSCF Uniform" - RTPSS_Dielectric = "RTPSS Dielectric" - RTPSS_DFPT = "RTPSS DFPT" - RTPSS_DFPT_Dielectric = "RTPSS DFPT Dielectric" - RTPSS_NMR_Nuclear_Shielding = "RTPSS NMR Nuclear Shielding" - RTPSS_NMR_Electric_Field_Gradient = "RTPSS NMR Electric Field Gradient" - RTPSS_Static = "RTPSS Static" - RTPSS_Structure_Optimization = "RTPSS Structure Optimization" - RTPSS_Deformation = "RTPSS Deformation" - RTPSS_Unrecognized = "RTPSS Unrecognized" - SCAN_NSCF_Line = "SCAN NSCF Line" - SCAN_NSCF_Uniform = "SCAN NSCF Uniform" - SCAN_Dielectric = "SCAN Dielectric" - SCAN_DFPT = "SCAN DFPT" - SCAN_DFPT_Dielectric = "SCAN DFPT Dielectric" - SCAN_NMR_Nuclear_Shielding = "SCAN NMR Nuclear Shielding" - SCAN_NMR_Electric_Field_Gradient = "SCAN NMR Electric Field Gradient" - SCAN_Static = "SCAN Static" - SCAN_Structure_Optimization = "SCAN Structure Optimization" - SCAN_Deformation = "SCAN Deformation" - SCAN_Unrecognized = "SCAN Unrecognized" - TPSS_NSCF_Line = "TPSS NSCF Line" - TPSS_NSCF_Uniform = "TPSS NSCF Uniform" - TPSS_Dielectric = "TPSS Dielectric" - TPSS_DFPT = "TPSS DFPT" - TPSS_DFPT_Dielectric = "TPSS DFPT Dielectric" - TPSS_NMR_Nuclear_Shielding = "TPSS NMR Nuclear Shielding" - TPSS_NMR_Electric_Field_Gradient = "TPSS NMR Electric Field Gradient" - TPSS_Static = "TPSS Static" - TPSS_Structure_Optimization = "TPSS Structure Optimization" - TPSS_Deformation = "TPSS Deformation" - TPSS_Unrecognized = "TPSS Unrecognized" - SCAN_rVV10_NSCF_Line = "SCAN-rVV10 NSCF Line" - SCAN_rVV10_NSCF_Uniform = "SCAN-rVV10 NSCF Uniform" - SCAN_rVV10_Dielectric = "SCAN-rVV10 Dielectric" - SCAN_rVV10_DFPT = "SCAN-rVV10 DFPT" - SCAN_rVV10_DFPT_Dielectric = "SCAN-rVV10 DFPT Dielectric" - SCAN_rVV10_NMR_Nuclear_Shielding = "SCAN-rVV10 NMR Nuclear Shielding" - SCAN_rVV10_NMR_Electric_Field_Gradient = "SCAN-rVV10 NMR Electric Field Gradient" - SCAN_rVV10_Static = "SCAN-rVV10 Static" - SCAN_rVV10_Structure_Optimization = "SCAN-rVV10 Structure Optimization" - SCAN_rVV10_Deformation = "SCAN-rVV10 Deformation" - SCAN_rVV10_Unrecognized = "SCAN-rVV10 Unrecognized" - optB86b_vdW_NSCF_Line = "optB86b-vdW NSCF Line" - optB86b_vdW_NSCF_Uniform = "optB86b-vdW NSCF Uniform" - optB86b_vdW_Dielectric = "optB86b-vdW Dielectric" - optB86b_vdW_DFPT = "optB86b-vdW DFPT" - optB86b_vdW_DFPT_Dielectric = "optB86b-vdW DFPT Dielectric" - optB86b_vdW_NMR_Nuclear_Shielding = "optB86b-vdW NMR Nuclear Shielding" - optB86b_vdW_NMR_Electric_Field_Gradient = "optB86b-vdW NMR Electric Field Gradient" - optB86b_vdW_Static = "optB86b-vdW Static" - optB86b_vdW_Structure_Optimization = "optB86b-vdW Structure Optimization" - optB86b_vdW_Deformation = "optB86b-vdW Deformation" - optB86b_vdW_Unrecognized = "optB86b-vdW Unrecognized" - optB88_vdW_NSCF_Line = "optB88-vdW NSCF Line" - optB88_vdW_NSCF_Uniform = "optB88-vdW NSCF Uniform" - optB88_vdW_Dielectric = "optB88-vdW Dielectric" - optB88_vdW_DFPT = "optB88-vdW DFPT" - optB88_vdW_DFPT_Dielectric = "optB88-vdW DFPT Dielectric" - optB88_vdW_NMR_Nuclear_Shielding = "optB88-vdW NMR Nuclear Shielding" - optB88_vdW_NMR_Electric_Field_Gradient = "optB88-vdW NMR Electric Field Gradient" - optB88_vdW_Static = "optB88-vdW Static" - optB88_vdW_Structure_Optimization = "optB88-vdW Structure Optimization" - optB88_vdW_Deformation = "optB88-vdW Deformation" - optB88_vdW_Unrecognized = "optB88-vdW Unrecognized" - optPBE_vdW_NSCF_Line = "optPBE-vdW NSCF Line" - optPBE_vdW_NSCF_Uniform = "optPBE-vdW NSCF Uniform" - optPBE_vdW_Dielectric = "optPBE-vdW Dielectric" - optPBE_vdW_DFPT = "optPBE-vdW DFPT" - optPBE_vdW_DFPT_Dielectric = "optPBE-vdW DFPT Dielectric" - optPBE_vdW_NMR_Nuclear_Shielding = "optPBE-vdW NMR Nuclear Shielding" - optPBE_vdW_NMR_Electric_Field_Gradient = "optPBE-vdW NMR Electric Field Gradient" - optPBE_vdW_Static = "optPBE-vdW Static" - optPBE_vdW_Structure_Optimization = "optPBE-vdW Structure Optimization" - optPBE_vdW_Deformation = "optPBE-vdW Deformation" - optPBE_vdW_Unrecognized = "optPBE-vdW Unrecognized" - rev_vdW_DF2_NSCF_Line = "rev-vdW-DF2 NSCF Line" - rev_vdW_DF2_NSCF_Uniform = "rev-vdW-DF2 NSCF Uniform" - rev_vdW_DF2_Dielectric = "rev-vdW-DF2 Dielectric" - rev_vdW_DF2_DFPT = "rev-vdW-DF2 DFPT" - rev_vdW_DF2_DFPT_Dielectric = "rev-vdW-DF2 DFPT Dielectric" - rev_vdW_DF2_NMR_Nuclear_Shielding = "rev-vdW-DF2 NMR Nuclear Shielding" - rev_vdW_DF2_NMR_Electric_Field_Gradient = "rev-vdW-DF2 NMR Electric Field Gradient" - rev_vdW_DF2_Static = "rev-vdW-DF2 Static" - rev_vdW_DF2_Structure_Optimization = "rev-vdW-DF2 Structure Optimization" - rev_vdW_DF2_Deformation = "rev-vdW-DF2 Deformation" - rev_vdW_DF2_Unrecognized = "rev-vdW-DF2 Unrecognized" - revPBE_vdW_NSCF_Line = "revPBE-vdW NSCF Line" - revPBE_vdW_NSCF_Uniform = "revPBE-vdW NSCF Uniform" - revPBE_vdW_Dielectric = "revPBE-vdW Dielectric" - revPBE_vdW_DFPT = "revPBE-vdW DFPT" - revPBE_vdW_DFPT_Dielectric = "revPBE-vdW DFPT Dielectric" - revPBE_vdW_NMR_Nuclear_Shielding = "revPBE-vdW NMR Nuclear Shielding" - revPBE_vdW_NMR_Electric_Field_Gradient = "revPBE-vdW NMR Electric Field Gradient" - revPBE_vdW_Static = "revPBE-vdW Static" - revPBE_vdW_Structure_Optimization = "revPBE-vdW Structure Optimization" - revPBE_vdW_Deformation = "revPBE-vdW Deformation" - revPBE_vdW_Unrecognized = "revPBE-vdW Unrecognized" - vdW_DF2_NSCF_Line = "vdW-DF2 NSCF Line" - vdW_DF2_NSCF_Uniform = "vdW-DF2 NSCF Uniform" - vdW_DF2_Dielectric = "vdW-DF2 Dielectric" - vdW_DF2_DFPT = "vdW-DF2 DFPT" - vdW_DF2_DFPT_Dielectric = "vdW-DF2 DFPT Dielectric" - vdW_DF2_NMR_Nuclear_Shielding = "vdW-DF2 NMR Nuclear Shielding" - vdW_DF2_NMR_Electric_Field_Gradient = "vdW-DF2 NMR Electric Field Gradient" - vdW_DF2_Static = "vdW-DF2 Static" - vdW_DF2_Structure_Optimization = "vdW-DF2 Structure Optimization" - vdW_DF2_Deformation = "vdW-DF2 Deformation" - vdW_DF2_Unrecognized = "vdW-DF2 Unrecognized" - AM05_U_NSCF_Line = "AM05+U NSCF Line" - AM05_U_NSCF_Uniform = "AM05+U NSCF Uniform" - AM05_U_Dielectric = "AM05+U Dielectric" - AM05_U_DFPT = "AM05+U DFPT" - AM05_U_DFPT_Dielectric = "AM05+U DFPT Dielectric" - AM05_U_NMR_Nuclear_Shielding = "AM05+U NMR Nuclear Shielding" - AM05_U_NMR_Electric_Field_Gradient = "AM05+U NMR Electric Field Gradient" - AM05_U_Static = "AM05+U Static" - AM05_U_Structure_Optimization = "AM05+U Structure Optimization" - AM05_U_Deformation = "AM05+U Deformation" - AM05_U_Unrecognized = "AM05+U Unrecognized" - GGA_U_NSCF_Line = "GGA+U NSCF Line" - GGA_U_NSCF_Uniform = "GGA+U NSCF Uniform" - GGA_U_Dielectric = "GGA+U Dielectric" - GGA_U_DFPT = "GGA+U DFPT" - GGA_U_DFPT_Dielectric = "GGA+U DFPT Dielectric" - GGA_U_NMR_Nuclear_Shielding = "GGA+U NMR Nuclear Shielding" - GGA_U_NMR_Electric_Field_Gradient = "GGA+U NMR Electric Field Gradient" - GGA_U_Static = "GGA+U Static" - GGA_U_Structure_Optimization = "GGA+U Structure Optimization" - GGA_U_Deformation = "GGA+U Deformation" - GGA_U_Unrecognized = "GGA+U Unrecognized" - PBE_U_NSCF_Line = "PBE+U NSCF Line" - PBE_U_NSCF_Uniform = "PBE+U NSCF Uniform" - PBE_U_Dielectric = "PBE+U Dielectric" - PBE_U_DFPT = "PBE+U DFPT" - PBE_U_DFPT_Dielectric = "PBE+U DFPT Dielectric" - PBE_U_NMR_Nuclear_Shielding = "PBE+U NMR Nuclear Shielding" - PBE_U_NMR_Electric_Field_Gradient = "PBE+U NMR Electric Field Gradient" - PBE_U_Static = "PBE+U Static" - PBE_U_Structure_Optimization = "PBE+U Structure Optimization" - PBE_U_Deformation = "PBE+U Deformation" - PBE_U_Unrecognized = "PBE+U Unrecognized" - PBESol_U_NSCF_Line = "PBESol+U NSCF Line" - PBESol_U_NSCF_Uniform = "PBESol+U NSCF Uniform" - PBESol_U_Dielectric = "PBESol+U Dielectric" - PBESol_U_DFPT = "PBESol+U DFPT" - PBESol_U_DFPT_Dielectric = "PBESol+U DFPT Dielectric" - PBESol_U_NMR_Nuclear_Shielding = "PBESol+U NMR Nuclear Shielding" - PBESol_U_NMR_Electric_Field_Gradient = "PBESol+U NMR Electric Field Gradient" - PBESol_U_Static = "PBESol+U Static" - PBESol_U_Structure_Optimization = "PBESol+U Structure Optimization" - PBESol_U_Deformation = "PBESol+U Deformation" - PBESol_U_Unrecognized = "PBESol+U Unrecognized" - RevPBE_PADE_U_NSCF_Line = "RevPBE+PADE+U NSCF Line" - RevPBE_PADE_U_NSCF_Uniform = "RevPBE+PADE+U NSCF Uniform" - RevPBE_PADE_U_Dielectric = "RevPBE+PADE+U Dielectric" - RevPBE_PADE_U_DFPT = "RevPBE+PADE+U DFPT" - RevPBE_PADE_U_DFPT_Dielectric = "RevPBE+PADE+U DFPT Dielectric" - RevPBE_PADE_U_NMR_Nuclear_Shielding = "RevPBE+PADE+U NMR Nuclear Shielding" - RevPBE_PADE_U_NMR_Electric_Field_Gradient = ( - "RevPBE+PADE+U NMR Electric Field Gradient" - ) - RevPBE_PADE_U_Static = "RevPBE+PADE+U Static" - RevPBE_PADE_U_Structure_Optimization = "RevPBE+PADE+U Structure Optimization" - RevPBE_PADE_U_Deformation = "RevPBE+PADE+U Deformation" - RevPBE_PADE_U_Unrecognized = "RevPBE+PADE+U Unrecognized" - optB86b_U_NSCF_Line = "optB86b+U NSCF Line" - optB86b_U_NSCF_Uniform = "optB86b+U NSCF Uniform" - optB86b_U_Dielectric = "optB86b+U Dielectric" - optB86b_U_DFPT = "optB86b+U DFPT" - optB86b_U_DFPT_Dielectric = "optB86b+U DFPT Dielectric" - optB86b_U_NMR_Nuclear_Shielding = "optB86b+U NMR Nuclear Shielding" - optB86b_U_NMR_Electric_Field_Gradient = "optB86b+U NMR Electric Field Gradient" - optB86b_U_Static = "optB86b+U Static" - optB86b_U_Structure_Optimization = "optB86b+U Structure Optimization" - optB86b_U_Deformation = "optB86b+U Deformation" - optB86b_U_Unrecognized = "optB86b+U Unrecognized" - optB88_U_NSCF_Line = "optB88+U NSCF Line" - optB88_U_NSCF_Uniform = "optB88+U NSCF Uniform" - optB88_U_Dielectric = "optB88+U Dielectric" - optB88_U_DFPT = "optB88+U DFPT" - optB88_U_DFPT_Dielectric = "optB88+U DFPT Dielectric" - optB88_U_NMR_Nuclear_Shielding = "optB88+U NMR Nuclear Shielding" - optB88_U_NMR_Electric_Field_Gradient = "optB88+U NMR Electric Field Gradient" - optB88_U_Static = "optB88+U Static" - optB88_U_Structure_Optimization = "optB88+U Structure Optimization" - optB88_U_Deformation = "optB88+U Deformation" - optB88_U_Unrecognized = "optB88+U Unrecognized" - optPBE_U_NSCF_Line = "optPBE+U NSCF Line" - optPBE_U_NSCF_Uniform = "optPBE+U NSCF Uniform" - optPBE_U_Dielectric = "optPBE+U Dielectric" - optPBE_U_DFPT = "optPBE+U DFPT" - optPBE_U_DFPT_Dielectric = "optPBE+U DFPT Dielectric" - optPBE_U_NMR_Nuclear_Shielding = "optPBE+U NMR Nuclear Shielding" - optPBE_U_NMR_Electric_Field_Gradient = "optPBE+U NMR Electric Field Gradient" - optPBE_U_Static = "optPBE+U Static" - optPBE_U_Structure_Optimization = "optPBE+U Structure Optimization" - optPBE_U_Deformation = "optPBE+U Deformation" - optPBE_U_Unrecognized = "optPBE+U Unrecognized" - revPBE_U_NSCF_Line = "revPBE+U NSCF Line" - revPBE_U_NSCF_Uniform = "revPBE+U NSCF Uniform" - revPBE_U_Dielectric = "revPBE+U Dielectric" - revPBE_U_DFPT = "revPBE+U DFPT" - revPBE_U_DFPT_Dielectric = "revPBE+U DFPT Dielectric" - revPBE_U_NMR_Nuclear_Shielding = "revPBE+U NMR Nuclear Shielding" - revPBE_U_NMR_Electric_Field_Gradient = "revPBE+U NMR Electric Field Gradient" - revPBE_U_Static = "revPBE+U Static" - revPBE_U_Structure_Optimization = "revPBE+U Structure Optimization" - revPBE_U_Deformation = "revPBE+U Deformation" - revPBE_U_Unrecognized = "revPBE+U Unrecognized" - B3LYP_U_NSCF_Line = "B3LYP+U NSCF Line" - B3LYP_U_NSCF_Uniform = "B3LYP+U NSCF Uniform" - B3LYP_U_Dielectric = "B3LYP+U Dielectric" - B3LYP_U_DFPT = "B3LYP+U DFPT" - B3LYP_U_DFPT_Dielectric = "B3LYP+U DFPT Dielectric" - B3LYP_U_NMR_Nuclear_Shielding = "B3LYP+U NMR Nuclear Shielding" - B3LYP_U_NMR_Electric_Field_Gradient = "B3LYP+U NMR Electric Field Gradient" - B3LYP_U_Static = "B3LYP+U Static" - B3LYP_U_Structure_Optimization = "B3LYP+U Structure Optimization" - B3LYP_U_Deformation = "B3LYP+U Deformation" - B3LYP_U_Unrecognized = "B3LYP+U Unrecognized" - HF_U_NSCF_Line = "HF+U NSCF Line" - HF_U_NSCF_Uniform = "HF+U NSCF Uniform" - HF_U_Dielectric = "HF+U Dielectric" - HF_U_DFPT = "HF+U DFPT" - HF_U_DFPT_Dielectric = "HF+U DFPT Dielectric" - HF_U_NMR_Nuclear_Shielding = "HF+U NMR Nuclear Shielding" - HF_U_NMR_Electric_Field_Gradient = "HF+U NMR Electric Field Gradient" - HF_U_Static = "HF+U Static" - HF_U_Structure_Optimization = "HF+U Structure Optimization" - HF_U_Deformation = "HF+U Deformation" - HF_U_Unrecognized = "HF+U Unrecognized" - HSE03_U_NSCF_Line = "HSE03+U NSCF Line" - HSE03_U_NSCF_Uniform = "HSE03+U NSCF Uniform" - HSE03_U_Dielectric = "HSE03+U Dielectric" - HSE03_U_DFPT = "HSE03+U DFPT" - HSE03_U_DFPT_Dielectric = "HSE03+U DFPT Dielectric" - HSE03_U_NMR_Nuclear_Shielding = "HSE03+U NMR Nuclear Shielding" - HSE03_U_NMR_Electric_Field_Gradient = "HSE03+U NMR Electric Field Gradient" - HSE03_U_Static = "HSE03+U Static" - HSE03_U_Structure_Optimization = "HSE03+U Structure Optimization" - HSE03_U_Deformation = "HSE03+U Deformation" - HSE03_U_Unrecognized = "HSE03+U Unrecognized" - HSE06_U_NSCF_Line = "HSE06+U NSCF Line" - HSE06_U_NSCF_Uniform = "HSE06+U NSCF Uniform" - HSE06_U_Dielectric = "HSE06+U Dielectric" - HSE06_U_DFPT = "HSE06+U DFPT" - HSE06_U_DFPT_Dielectric = "HSE06+U DFPT Dielectric" - HSE06_U_NMR_Nuclear_Shielding = "HSE06+U NMR Nuclear Shielding" - HSE06_U_NMR_Electric_Field_Gradient = "HSE06+U NMR Electric Field Gradient" - HSE06_U_Static = "HSE06+U Static" - HSE06_U_Structure_Optimization = "HSE06+U Structure Optimization" - HSE06_U_Deformation = "HSE06+U Deformation" - HSE06_U_Unrecognized = "HSE06+U Unrecognized" - PB0_U_NSCF_Line = "PB0+U NSCF Line" - PB0_U_NSCF_Uniform = "PB0+U NSCF Uniform" - PB0_U_Dielectric = "PB0+U Dielectric" - PB0_U_DFPT = "PB0+U DFPT" - PB0_U_DFPT_Dielectric = "PB0+U DFPT Dielectric" - PB0_U_NMR_Nuclear_Shielding = "PB0+U NMR Nuclear Shielding" - PB0_U_NMR_Electric_Field_Gradient = "PB0+U NMR Electric Field Gradient" - PB0_U_Static = "PB0+U Static" - PB0_U_Structure_Optimization = "PB0+U Structure Optimization" - PB0_U_Deformation = "PB0+U Deformation" - PB0_U_Unrecognized = "PB0+U Unrecognized" - M06L_U_NSCF_Line = "M06L+U NSCF Line" - M06L_U_NSCF_Uniform = "M06L+U NSCF Uniform" - M06L_U_Dielectric = "M06L+U Dielectric" - M06L_U_DFPT = "M06L+U DFPT" - M06L_U_DFPT_Dielectric = "M06L+U DFPT Dielectric" - M06L_U_NMR_Nuclear_Shielding = "M06L+U NMR Nuclear Shielding" - M06L_U_NMR_Electric_Field_Gradient = "M06L+U NMR Electric Field Gradient" - M06L_U_Static = "M06L+U Static" - M06L_U_Structure_Optimization = "M06L+U Structure Optimization" - M06L_U_Deformation = "M06L+U Deformation" - M06L_U_Unrecognized = "M06L+U Unrecognized" - MBJL_U_NSCF_Line = "MBJL+U NSCF Line" - MBJL_U_NSCF_Uniform = "MBJL+U NSCF Uniform" - MBJL_U_Dielectric = "MBJL+U Dielectric" - MBJL_U_DFPT = "MBJL+U DFPT" - MBJL_U_DFPT_Dielectric = "MBJL+U DFPT Dielectric" - MBJL_U_NMR_Nuclear_Shielding = "MBJL+U NMR Nuclear Shielding" - MBJL_U_NMR_Electric_Field_Gradient = "MBJL+U NMR Electric Field Gradient" - MBJL_U_Static = "MBJL+U Static" - MBJL_U_Structure_Optimization = "MBJL+U Structure Optimization" - MBJL_U_Deformation = "MBJL+U Deformation" - MBJL_U_Unrecognized = "MBJL+U Unrecognized" - MS0_U_NSCF_Line = "MS0+U NSCF Line" - MS0_U_NSCF_Uniform = "MS0+U NSCF Uniform" - MS0_U_Dielectric = "MS0+U Dielectric" - MS0_U_DFPT = "MS0+U DFPT" - MS0_U_DFPT_Dielectric = "MS0+U DFPT Dielectric" - MS0_U_NMR_Nuclear_Shielding = "MS0+U NMR Nuclear Shielding" - MS0_U_NMR_Electric_Field_Gradient = "MS0+U NMR Electric Field Gradient" - MS0_U_Static = "MS0+U Static" - MS0_U_Structure_Optimization = "MS0+U Structure Optimization" - MS0_U_Deformation = "MS0+U Deformation" - MS0_U_Unrecognized = "MS0+U Unrecognized" - MS1_U_NSCF_Line = "MS1+U NSCF Line" - MS1_U_NSCF_Uniform = "MS1+U NSCF Uniform" - MS1_U_Dielectric = "MS1+U Dielectric" - MS1_U_DFPT = "MS1+U DFPT" - MS1_U_DFPT_Dielectric = "MS1+U DFPT Dielectric" - MS1_U_NMR_Nuclear_Shielding = "MS1+U NMR Nuclear Shielding" - MS1_U_NMR_Electric_Field_Gradient = "MS1+U NMR Electric Field Gradient" - MS1_U_Static = "MS1+U Static" - MS1_U_Structure_Optimization = "MS1+U Structure Optimization" - MS1_U_Deformation = "MS1+U Deformation" - MS1_U_Unrecognized = "MS1+U Unrecognized" - MS2_U_NSCF_Line = "MS2+U NSCF Line" - MS2_U_NSCF_Uniform = "MS2+U NSCF Uniform" - MS2_U_Dielectric = "MS2+U Dielectric" - MS2_U_DFPT = "MS2+U DFPT" - MS2_U_DFPT_Dielectric = "MS2+U DFPT Dielectric" - MS2_U_NMR_Nuclear_Shielding = "MS2+U NMR Nuclear Shielding" - MS2_U_NMR_Electric_Field_Gradient = "MS2+U NMR Electric Field Gradient" - MS2_U_Static = "MS2+U Static" - MS2_U_Structure_Optimization = "MS2+U Structure Optimization" - MS2_U_Deformation = "MS2+U Deformation" - MS2_U_Unrecognized = "MS2+U Unrecognized" - RTPSS_U_NSCF_Line = "RTPSS+U NSCF Line" - RTPSS_U_NSCF_Uniform = "RTPSS+U NSCF Uniform" - RTPSS_U_Dielectric = "RTPSS+U Dielectric" - RTPSS_U_DFPT = "RTPSS+U DFPT" - RTPSS_U_DFPT_Dielectric = "RTPSS+U DFPT Dielectric" - RTPSS_U_NMR_Nuclear_Shielding = "RTPSS+U NMR Nuclear Shielding" - RTPSS_U_NMR_Electric_Field_Gradient = "RTPSS+U NMR Electric Field Gradient" - RTPSS_U_Static = "RTPSS+U Static" - RTPSS_U_Structure_Optimization = "RTPSS+U Structure Optimization" - RTPSS_U_Deformation = "RTPSS+U Deformation" - RTPSS_U_Unrecognized = "RTPSS+U Unrecognized" - SCAN_U_NSCF_Line = "SCAN+U NSCF Line" - SCAN_U_NSCF_Uniform = "SCAN+U NSCF Uniform" - SCAN_U_Dielectric = "SCAN+U Dielectric" - SCAN_U_DFPT = "SCAN+U DFPT" - SCAN_U_DFPT_Dielectric = "SCAN+U DFPT Dielectric" - SCAN_U_NMR_Nuclear_Shielding = "SCAN+U NMR Nuclear Shielding" - SCAN_U_NMR_Electric_Field_Gradient = "SCAN+U NMR Electric Field Gradient" - SCAN_U_Static = "SCAN+U Static" - SCAN_U_Structure_Optimization = "SCAN+U Structure Optimization" - SCAN_U_Deformation = "SCAN+U Deformation" - SCAN_U_Unrecognized = "SCAN+U Unrecognized" - TPSS_U_NSCF_Line = "TPSS+U NSCF Line" - TPSS_U_NSCF_Uniform = "TPSS+U NSCF Uniform" - TPSS_U_Dielectric = "TPSS+U Dielectric" - TPSS_U_DFPT = "TPSS+U DFPT" - TPSS_U_DFPT_Dielectric = "TPSS+U DFPT Dielectric" - TPSS_U_NMR_Nuclear_Shielding = "TPSS+U NMR Nuclear Shielding" - TPSS_U_NMR_Electric_Field_Gradient = "TPSS+U NMR Electric Field Gradient" - TPSS_U_Static = "TPSS+U Static" - TPSS_U_Structure_Optimization = "TPSS+U Structure Optimization" - TPSS_U_Deformation = "TPSS+U Deformation" - TPSS_U_Unrecognized = "TPSS+U Unrecognized" - SCAN_rVV10_U_NSCF_Line = "SCAN-rVV10+U NSCF Line" - SCAN_rVV10_U_NSCF_Uniform = "SCAN-rVV10+U NSCF Uniform" - SCAN_rVV10_U_Dielectric = "SCAN-rVV10+U Dielectric" - SCAN_rVV10_U_DFPT = "SCAN-rVV10+U DFPT" - SCAN_rVV10_U_DFPT_Dielectric = "SCAN-rVV10+U DFPT Dielectric" - SCAN_rVV10_U_NMR_Nuclear_Shielding = "SCAN-rVV10+U NMR Nuclear Shielding" - SCAN_rVV10_U_NMR_Electric_Field_Gradient = ( - "SCAN-rVV10+U NMR Electric Field Gradient" - ) - SCAN_rVV10_U_Static = "SCAN-rVV10+U Static" - SCAN_rVV10_U_Structure_Optimization = "SCAN-rVV10+U Structure Optimization" - SCAN_rVV10_U_Deformation = "SCAN-rVV10+U Deformation" - SCAN_rVV10_U_Unrecognized = "SCAN-rVV10+U Unrecognized" - optB86b_vdW_U_NSCF_Line = "optB86b-vdW+U NSCF Line" - optB86b_vdW_U_NSCF_Uniform = "optB86b-vdW+U NSCF Uniform" - optB86b_vdW_U_Dielectric = "optB86b-vdW+U Dielectric" - optB86b_vdW_U_DFPT = "optB86b-vdW+U DFPT" - optB86b_vdW_U_DFPT_Dielectric = "optB86b-vdW+U DFPT Dielectric" - optB86b_vdW_U_NMR_Nuclear_Shielding = "optB86b-vdW+U NMR Nuclear Shielding" - optB86b_vdW_U_NMR_Electric_Field_Gradient = ( - "optB86b-vdW+U NMR Electric Field Gradient" - ) - optB86b_vdW_U_Static = "optB86b-vdW+U Static" - optB86b_vdW_U_Structure_Optimization = "optB86b-vdW+U Structure Optimization" - optB86b_vdW_U_Deformation = "optB86b-vdW+U Deformation" - optB86b_vdW_U_Unrecognized = "optB86b-vdW+U Unrecognized" - optB88_vdW_U_NSCF_Line = "optB88-vdW+U NSCF Line" - optB88_vdW_U_NSCF_Uniform = "optB88-vdW+U NSCF Uniform" - optB88_vdW_U_Dielectric = "optB88-vdW+U Dielectric" - optB88_vdW_U_DFPT = "optB88-vdW+U DFPT" - optB88_vdW_U_DFPT_Dielectric = "optB88-vdW+U DFPT Dielectric" - optB88_vdW_U_NMR_Nuclear_Shielding = "optB88-vdW+U NMR Nuclear Shielding" - optB88_vdW_U_NMR_Electric_Field_Gradient = ( - "optB88-vdW+U NMR Electric Field Gradient" - ) - optB88_vdW_U_Static = "optB88-vdW+U Static" - optB88_vdW_U_Structure_Optimization = "optB88-vdW+U Structure Optimization" - optB88_vdW_U_Deformation = "optB88-vdW+U Deformation" - optB88_vdW_U_Unrecognized = "optB88-vdW+U Unrecognized" - optPBE_vdW_U_NSCF_Line = "optPBE-vdW+U NSCF Line" - optPBE_vdW_U_NSCF_Uniform = "optPBE-vdW+U NSCF Uniform" - optPBE_vdW_U_Dielectric = "optPBE-vdW+U Dielectric" - optPBE_vdW_U_DFPT = "optPBE-vdW+U DFPT" - optPBE_vdW_U_DFPT_Dielectric = "optPBE-vdW+U DFPT Dielectric" - optPBE_vdW_U_NMR_Nuclear_Shielding = "optPBE-vdW+U NMR Nuclear Shielding" - optPBE_vdW_U_NMR_Electric_Field_Gradient = ( - "optPBE-vdW+U NMR Electric Field Gradient" - ) - optPBE_vdW_U_Static = "optPBE-vdW+U Static" - optPBE_vdW_U_Structure_Optimization = "optPBE-vdW+U Structure Optimization" - optPBE_vdW_U_Deformation = "optPBE-vdW+U Deformation" - optPBE_vdW_U_Unrecognized = "optPBE-vdW+U Unrecognized" - rev_vdW_DF2_U_NSCF_Line = "rev-vdW-DF2+U NSCF Line" - rev_vdW_DF2_U_NSCF_Uniform = "rev-vdW-DF2+U NSCF Uniform" - rev_vdW_DF2_U_Dielectric = "rev-vdW-DF2+U Dielectric" - rev_vdW_DF2_U_DFPT = "rev-vdW-DF2+U DFPT" - rev_vdW_DF2_U_DFPT_Dielectric = "rev-vdW-DF2+U DFPT Dielectric" - rev_vdW_DF2_U_NMR_Nuclear_Shielding = "rev-vdW-DF2+U NMR Nuclear Shielding" - rev_vdW_DF2_U_NMR_Electric_Field_Gradient = ( - "rev-vdW-DF2+U NMR Electric Field Gradient" - ) - rev_vdW_DF2_U_Static = "rev-vdW-DF2+U Static" - rev_vdW_DF2_U_Structure_Optimization = "rev-vdW-DF2+U Structure Optimization" - rev_vdW_DF2_U_Deformation = "rev-vdW-DF2+U Deformation" - rev_vdW_DF2_U_Unrecognized = "rev-vdW-DF2+U Unrecognized" - revPBE_vdW_U_NSCF_Line = "revPBE-vdW+U NSCF Line" - revPBE_vdW_U_NSCF_Uniform = "revPBE-vdW+U NSCF Uniform" - revPBE_vdW_U_Dielectric = "revPBE-vdW+U Dielectric" - revPBE_vdW_U_DFPT = "revPBE-vdW+U DFPT" - revPBE_vdW_U_DFPT_Dielectric = "revPBE-vdW+U DFPT Dielectric" - revPBE_vdW_U_NMR_Nuclear_Shielding = "revPBE-vdW+U NMR Nuclear Shielding" - revPBE_vdW_U_NMR_Electric_Field_Gradient = ( - "revPBE-vdW+U NMR Electric Field Gradient" - ) - revPBE_vdW_U_Static = "revPBE-vdW+U Static" - revPBE_vdW_U_Structure_Optimization = "revPBE-vdW+U Structure Optimization" - revPBE_vdW_U_Deformation = "revPBE-vdW+U Deformation" - revPBE_vdW_U_Unrecognized = "revPBE-vdW+U Unrecognized" - vdW_DF2_U_NSCF_Line = "vdW-DF2+U NSCF Line" - vdW_DF2_U_NSCF_Uniform = "vdW-DF2+U NSCF Uniform" - vdW_DF2_U_Dielectric = "vdW-DF2+U Dielectric" - vdW_DF2_U_DFPT = "vdW-DF2+U DFPT" - vdW_DF2_U_DFPT_Dielectric = "vdW-DF2+U DFPT Dielectric" - vdW_DF2_U_NMR_Nuclear_Shielding = "vdW-DF2+U NMR Nuclear Shielding" - vdW_DF2_U_NMR_Electric_Field_Gradient = "vdW-DF2+U NMR Electric Field Gradient" - vdW_DF2_U_Static = "vdW-DF2+U Static" - vdW_DF2_U_Structure_Optimization = "vdW-DF2+U Structure Optimization" - vdW_DF2_U_Deformation = "vdW-DF2+U Deformation" - vdW_DF2_U_Unrecognized = "vdW-DF2+U Unrecognized" - LDA_NSCF_Line = "LDA NSCF Line" - LDA_NSCF_Uniform = "LDA NSCF Uniform" - LDA_Dielectric = "LDA Dielectric" - LDA_DFPT = "LDA DFPT" - LDA_DFPT_Dielectric = "LDA DFPT Dielectric" - LDA_NMR_Nuclear_Shielding = "LDA NMR Nuclear Shielding" - LDA_NMR_Electric_Field_Gradient = "LDA NMR Electric Field Gradient" - LDA_Static = "LDA Static" - LDA_Structure_Optimization = "LDA Structure Optimization" - LDA_Deformation = "LDA Deformation" - LDA_Unrecognized = "LDA Unrecognized" - LDA_U_NSCF_Line = "LDA+U NSCF Line" - LDA_U_NSCF_Uniform = "LDA+U NSCF Uniform" - LDA_U_Dielectric = "LDA+U Dielectric" - LDA_U_DFPT = "LDA+U DFPT" - LDA_U_DFPT_Dielectric = "LDA+U DFPT Dielectric" - LDA_U_NMR_Nuclear_Shielding = "LDA+U NMR Nuclear Shielding" - LDA_U_NMR_Electric_Field_Gradient = "LDA+U NMR Electric Field Gradient" - LDA_U_Static = "LDA+U Static" - LDA_U_Structure_Optimization = "LDA+U Structure Optimization" - LDA_U_Deformation = "LDA+U Deformation" - LDA_U_Unrecognized = "LDA+U Unrecognized" diff --git a/emmet-core/emmet/core/vasp/calc_types/run_types.yaml b/emmet-core/emmet/core/vasp/calc_types/run_types.yaml index 561722e06d..5c2309cb4c 100644 --- a/emmet-core/emmet/core/vasp/calc_types/run_types.yaml +++ b/emmet-core/emmet/core/vasp/calc_types/run_types.yaml @@ -66,9 +66,16 @@ METAGGA: METAGGA: RTPSS SCAN: METAGGA: SCAN + R2SCAN: + METAGGA: R2SCAN TPSS: METAGGA: TPSS VDW: + R2SCAN-rVV10: + BPARAM: 15.7 + LASPH: true + LUSE_VDW: true + METAGGA: R2SCAN SCAN-rVV10: BPARAM: 15.7 LASPH: true diff --git a/tests/emmet-core/vasp/test_vasp.py b/tests/emmet-core/vasp/test_vasp.py index fe387b784f..9c1df027c1 100644 --- a/tests/emmet-core/vasp/test_vasp.py +++ b/tests/emmet-core/vasp/test_vasp.py @@ -33,6 +33,8 @@ def test_run_type(): ("GGA+U", {"GGA": "--", "LDAU": True}), ("SCAN", {"METAGGA": "Scan"}), ("SCAN+U", {"METAGGA": "Scan", "LDAU": True}), + ("R2SCAN", {"METAGGA": "R2SCAN"}), + ("R2SCAN+U", {"METAGGA": "R2SCAN", "LDAU": True}), ] for _type, params in params_sets: