diff --git a/dev/test_pseudos.py b/dev/test_pseudos.py new file mode 100644 index 0000000..ada35e1 --- /dev/null +++ b/dev/test_pseudos.py @@ -0,0 +1,23 @@ +"""Test that the data provided for the pseudopotentials is complete and correct.""" + +from aiida import load_profile, orm + +from aiida_wannier90_workflows.utils.pseudo import get_pseudo_orbitals + +load_profile() + + +for family in ( + "PseudoDojo/0.4/LDA/SR/standard/upf", + "PseudoDojo/0.4/LDA/SR/stringent/upf", + "PseudoDojo/0.4/PBE/SR/standard/upf", + "PseudoDojo/0.4/PBE/SR/stringent/upf", + "PseudoDojo/0.5/PBE/SR/standard/upf", + "PseudoDojo/0.5/PBE/SR/stringent/upf", +): + print(f"Testing family {family}") + for el, pseudo in orm.load_group(family).pseudos.items(): + try: + get_pseudo_orbitals({el: pseudo}) + except ValueError as exc: + print(exc) diff --git a/src/aiida_wannier90_workflows/utils/pseudo/__init__.py b/src/aiida_wannier90_workflows/utils/pseudo/__init__.py index 9c24495..0d37b8c 100644 --- a/src/aiida_wannier90_workflows/utils/pseudo/__init__.py +++ b/src/aiida_wannier90_workflows/utils/pseudo/__init__.py @@ -49,11 +49,17 @@ def get_pseudo_and_cutoff( def get_pseudo_orbitals(pseudos: ty.Mapping[str, PseudoPotentialData]) -> dict: - """Get the pseudo wavefunctions contained in the pseudopotential. + """Get the pseudo wave functions contained in the pseudo potential. Currently only support the following pseudopotentials installed by `aiida-pseudo`: - 1. SSSP/1.1/PBE/efficiency - 2. SSSP/1.1/PBEsol/efficiency + * SSSP/1.1/PBE/efficiency + * SSSP/1.1/PBEsol/efficiency + * PseudoDojo/0.4/LDA/SR/standard/upf + * PseudoDojo/0.4/LDA/SR/stringent/upf + * PseudoDojo/0.4/PBE/SR/standard/upf + * PseudoDojo/0.4/PBE/SR/stringent/upf + * PseudoDojo/0.5/PBE/SR/standard/upf + * PseudoDojo/0.5/PBE/SR/stringent/upf """ from .data import load_pseudo_metadata @@ -63,14 +69,26 @@ def get_pseudo_orbitals(pseudos: ty.Mapping[str, PseudoPotentialData]) -> dict: pseudo_data.append( load_pseudo_metadata("semicore/PseudoDojo_0.4_PBE_SR_standard_upf.json") ) + pseudo_data.append( + load_pseudo_metadata("semicore/PseudoDojo_0.4_PBE_SR_stringent_upf.json") + ) + pseudo_data.append( + load_pseudo_metadata("semicore/PseudoDojo_0.5_PBE_SR_standard_upf.json") + ) + pseudo_data.append( + load_pseudo_metadata("semicore/PseudoDojo_0.5_PBE_SR_stringent_upf.json") + ) pseudo_data.append( load_pseudo_metadata("semicore/PseudoDojo_0.4_LDA_SR_standard_upf.json") ) + pseudo_data.append( + load_pseudo_metadata("semicore/PseudoDojo_0.4_LDA_SR_stringent_upf.json") + ) pseudo_orbitals = {} for element in pseudos: for data in pseudo_data: - if data[element]["md5"] == pseudos[element].md5: + if data.get(element, {}).get("md5", "") == pseudos[element].md5: pseudo_orbitals[element] = data[element] break else: diff --git a/src/aiida_wannier90_workflows/utils/pseudo/data/semicore/PseudoDojo_0.4_LDA_SR_stringent_upf.json b/src/aiida_wannier90_workflows/utils/pseudo/data/semicore/PseudoDojo_0.4_LDA_SR_stringent_upf.json new file mode 100644 index 0000000..d47c1a4 --- /dev/null +++ b/src/aiida_wannier90_workflows/utils/pseudo/data/semicore/PseudoDojo_0.4_LDA_SR_stringent_upf.json @@ -0,0 +1,908 @@ +{ + "Ag": { + "filename": "Ag.upf", + "md5": "c899f98d55bad44a876361cbd565d8cf", + "pswfcs": [ + "4S", + "4P", + "4D", + "5S" + ], + "semicores": [ + "4S", + "4P" + ] + }, + "Al": { + "filename": "Al.upf", + "md5": "ba9f5f198b9667a0d06c5b1d7daf412e", + "pswfcs": [ + "3S", + "3P" + ], + "semicores": [] + }, + "Ar": { + "filename": "Ar.upf", + "md5": "1a30379f55e953f612d245050c44870c", + "pswfcs": [ + "3S", + "3P" + ], + "semicores": [] + }, + "As": { + "filename": "As.upf", + "md5": "393ddbf4397849bd83dd10c7fd415937", + "pswfcs": [ + "3S", + "3P", + "3D", + "4S", + "4P" + ], + "semicores": [ + "3S", + "3P", + "3D" + ] + }, + "Au": { + "filename": "Au.upf", + "md5": "6c0150b1f6ba9da31511298d0bc4a7ea", + "pswfcs": [ + "5S", + "5P", + "5D", + "6S" + ], + "semicores": [ + "5S", + "5P" + ] + }, + "B": { + "filename": "B.upf", + "md5": "69d4ef3dbc0509a37f66397c3ecc5321", + "pswfcs": [ + "2S", + "2P" + ], + "semicores": [] + }, + "Ba": { + "filename": "Ba.upf", + "md5": "cb7d7370cc32797d871a14e89d75fea6", + "pswfcs": [ + "5S", + "5P", + "6S" + ], + "semicores": [ + "5S", + "5P" + ] + }, + "Be": { + "filename": "Be.upf", + "md5": "cb647a957b5b98c4219eb9160c7f61cc", + "pswfcs": [ + "1S", + "2S" + ], + "semicores": [ + "1S" + ] + }, + "Bi": { + "filename": "Bi.upf", + "md5": "ffb8179c5015d13a51bf913ba78d1ea4", + "pswfcs": [ + "5S", + "5P", + "5D", + "6S", + "6P" + ], + "semicores": [ + "5S", + "5P", + "5D" + ] + }, + "Br": { + "filename": "Br.upf", + "md5": "39a8fad795374ee2eeb1e37b0491cb37", + "pswfcs": [ + "3D", + "4S", + "4P" + ], + "semicores": [ + "3D" + ] + }, + "C": { + "filename": "C.upf", + "md5": "c9bd9c91d9c48f3c1b9c51e450525728", + "pswfcs": [ + "2S", + "2P" + ], + "semicores": [] + }, + "Ca": { + "filename": "Ca.upf", + "md5": "fb35e07cf17db997d712d8f6aae9d6a1", + "pswfcs": [ + "3S", + "3P", + "4S" + ], + "semicores": [ + "3S", + "3P" + ] + }, + "Cd": { + "filename": "Cd.upf", + "md5": "6e6da7d2cfec00e386c83663a29781df", + "pswfcs": [ + "4S", + "4P", + "4D", + "5S" + ], + "semicores": [ + "4S", + "4P" + ] + }, + "Cl": { + "filename": "Cl.upf", + "md5": "fffe7892173ded9d5414cccb931a4309", + "pswfcs": [ + "3S", + "3P" + ], + "semicores": [] + }, + "Co": { + "filename": "Co.upf", + "md5": "386bb8fa6a038303dc704534fe2404c8", + "pswfcs": [ + "3S", + "3P", + "3D", + "4S" + ], + "semicores": [ + "3S", + "3P" + ] + }, + "Cr": { + "filename": "Cr.upf", + "md5": "0bd5d6ee2ba2a8377cdc626a2d7b5d89", + "pswfcs": [ + "3S", + "3P", + "3D", + "4S" + ], + "semicores": [ + "3S", + "3P" + ] + }, + "Cs": { + "filename": "Cs.upf", + "md5": "6e1613574406d8442f3a0ce9c1d73f22", + "pswfcs": [ + "5S", + "5P", + "6S" + ], + "semicores": [ + "5S", + "5P" + ] + }, + "Cu": { + "filename": "Cu.upf", + "md5": "1389e0fc159ccc2dce54f4c9fac43331", + "pswfcs": [ + "3S", + "3P", + "3D", + "4S" + ], + "semicores": [ + "3S", + "3P" + ] + }, + "F": { + "filename": "F.upf", + "md5": "3dea638f9c9153f3282cad43c3474f58", + "pswfcs": [ + "2S", + "2P" + ], + "semicores": [] + }, + "Fe": { + "filename": "Fe.upf", + "md5": "c50dbfd744a86ddef95175bf38349063", + "pswfcs": [ + "3S", + "3P", + "3D", + "4S" + ], + "semicores": [ + "3S", + "3P" + ] + }, + "Ga": { + "filename": "Ga.upf", + "md5": "de7a6180c38fc2f75af4274f7be8251d", + "pswfcs": [ + "3S", + "3P", + "3D", + "4S", + "4P" + ], + "semicores": [ + "3S", + "3P", + "3D" + ] + }, + "Ge": { + "filename": "Ge.upf", + "md5": "4ad11d719c8308c3f7a0f5e22876b14f", + "pswfcs": [ + "3S", + "3P", + "3D", + "4S", + "4P" + ], + "semicores": [ + "3S", + "3P", + "3D" + ] + }, + "H": { + "filename": "H.upf", + "md5": "785d664e2740b342582c379770e72c80", + "pswfcs": [ + "1S" + ], + "semicores": [] + }, + "He": { + "filename": "He.upf", + "md5": "7b577d6af2a81230f4e90b0445d4945d", + "pswfcs": [ + "1S" + ], + "semicores": [] + }, + "Hf": { + "filename": "Hf.upf", + "md5": "1cefefc9fc577241969fcf998bfababc", + "pswfcs": [ + "5S", + "5P", + "4F", + "5D", + "6S" + ], + "semicores": [ + "5S", + "5P" + ] + }, + "Hg": { + "filename": "Hg.upf", + "md5": "7d52dd4f1c18f71240b5f48369e33b07", + "pswfcs": [ + "5S", + "5P", + "5D", + "6S" + ], + "semicores": [ + "5S", + "5P" + ] + }, + "I": { + "filename": "I.upf", + "md5": "ef24e24500c4bb5bc7cfac42fdd2a402", + "pswfcs": [ + "4D", + "5S", + "5P" + ], + "semicores": [ + "4D" + ] + }, + "In": { + "filename": "In.upf", + "md5": "08cd75a0a14f2e2b28638162745fe9ad", + "pswfcs": [ + "4S", + "4P", + "4D", + "5S", + "5P" + ], + "semicores": [ + "4S", + "4P", + "4D" + ] + }, + "Ir": { + "filename": "Ir.upf", + "md5": "a27f687fefba38e612468aebf196183c", + "pswfcs": [ + "5S", + "5P", + "5D", + "6S" + ], + "semicores": [ + "5S", + "5P" + ] + }, + "K": { + "filename": "K.upf", + "md5": "85ac93a9e8e2143ae953dda232653120", + "pswfcs": [ + "3S", + "3P", + "4S" + ], + "semicores": [ + "3S", + "3P" + ] + }, + "Kr": { + "filename": "Kr.upf", + "md5": "ec19bd962143af8696624b30a928ff39", + "pswfcs": [ + "4S", + "4P" + ], + "semicores": [] + }, + "Li": { + "filename": "Li.upf", + "md5": "f8230be3013bece1d2ffaa01eb349f51", + "pswfcs": [ + "1S", + "2S" + ], + "semicores": [ + "1S" + ] + }, + "Mg": { + "filename": "Mg.upf", + "md5": "b625b74613aebb94f78e131e92efc946", + "pswfcs": [ + "2S", + "2P", + "3S" + ], + "semicores": [ + "2S", + "2P" + ] + }, + "Mn": { + "filename": "Mn.upf", + "md5": "9aa759700ec57c76f31501e1d7bd4638", + "pswfcs": [ + "3S", + "3P", + "3D", + "4S" + ], + "semicores": [ + "3S", + "3P" + ] + }, + "Mo": { + "filename": "Mo.upf", + "md5": "757ed1ca8eaf384e7a6ffdf32476f2ff", + "pswfcs": [ + "4S", + "4P", + "4D", + "5S" + ], + "semicores": [ + "4S", + "4P" + ] + }, + "N": { + "filename": "N.upf", + "md5": "f7cfb052850314c53fa2901765c0b356", + "pswfcs": [ + "2S", + "2P" + ], + "semicores": [] + }, + "Na": { + "filename": "Na.upf", + "md5": "c314469419d1e94e2d8780387804b670", + "pswfcs": [ + "2S", + "2P", + "3S" + ], + "semicores": [ + "2S", + "2P" + ] + }, + "Nb": { + "filename": "Nb.upf", + "md5": "bf2f17bdaa18d0922ff8e27074aea7bf", + "pswfcs": [ + "4S", + "4P", + "4D", + "5S" + ], + "semicores": [ + "4S", + "4P" + ] + }, + "Ne": { + "filename": "Ne.upf", + "md5": "6aeee4882895b8dde1cf47a3b471a5d3", + "pswfcs": [ + "2S", + "2P" + ], + "semicores": [] + }, + "Ni": { + "filename": "Ni.upf", + "md5": "8b0022bb53c7bbbe12f3b97a10e616c9", + "pswfcs": [ + "3S", + "3P", + "3D", + "4S" + ], + "semicores": [ + "3S", + "3P" + ] + }, + "O": { + "filename": "O.upf", + "md5": "32065ee1c040b7539266396416bee35b", + "pswfcs": [ + "2S", + "2P" + ], + "semicores": [] + }, + "Os": { + "filename": "Os.upf", + "md5": "b04c9200326ddb10076179cf6edfcc6c", + "pswfcs": [ + "5S", + "5P", + "5D", + "6S" + ], + "semicores": [ + "5S", + "5P" + ] + }, + "P": { + "filename": "P.upf", + "md5": "d3056591dd67dc08dea8f764e3c1454e", + "pswfcs": [ + "3S", + "3P" + ], + "semicores": [] + }, + "Pb": { + "filename": "Pb.upf", + "md5": "3d3a5c50a2a3b106fce5f2b324972d81", + "pswfcs": [ + "5S", + "5P", + "5D", + "6S", + "6P" + ], + "semicores": [ + "5S", + "5P", + "5D" + ] + }, + "Pd": { + "filename": "Pd.upf", + "md5": "0c723bcd194125e86631dc196889cf13", + "pswfcs": [ + "4S", + "4P", + "4D" + ], + "semicores": [ + "4S", + "4P" + ] + }, + "Po": { + "filename": "Po.upf", + "md5": "45c801adb9e34886910f53d1bccba4d3", + "pswfcs": [ + "5S", + "5P", + "5D", + "6S", + "6P" + ], + "semicores": [ + "5S", + "5P", + "5D" + ] + }, + "Pt": { + "filename": "Pt.upf", + "md5": "46f0f412be8eb0095dc195e029f4c5cf", + "pswfcs": [ + "5S", + "5P", + "5D", + "6S" + ], + "semicores": [ + "5S", + "5P" + ] + }, + "Rb": { + "filename": "Rb.upf", + "md5": "ab5f16fa696e3f8b7f8595cecb1f11a0", + "pswfcs": [ + "4S", + "4P", + "5S" + ], + "semicores": [ + "4S", + "4P" + ] + }, + "Re": { + "filename": "Re.upf", + "md5": "30e33727d72fd9495a2d29acea5ecc13", + "pswfcs": [ + "5S", + "5P", + "5D", + "6S" + ], + "semicores": [ + "5S", + "5P" + ] + }, + "Rh": { + "filename": "Rh.upf", + "md5": "18a4ddd39f65b1d986feb1e4eafa90ac", + "pswfcs": [ + "4S", + "4P", + "4D", + "5S" + ], + "semicores": [ + "4S", + "4P" + ] + }, + "Rn": { + "filename": "Rn.upf", + "md5": "aa85d3f347ba1322379d852fca45868e", + "pswfcs": [ + "5D", + "6S", + "6P" + ], + "semicores": [ + "5D" + ] + }, + "Ru": { + "filename": "Ru.upf", + "md5": "135c955005f995d41380fc9ea06eaa28", + "pswfcs": [ + "4S", + "4P", + "4D", + "5S" + ], + "semicores": [ + "4S", + "4P" + ] + }, + "S": { + "filename": "S.upf", + "md5": "cfbafe2d9696d3a6dba9d1b50753f7f7", + "pswfcs": [ + "3S", + "3P" + ], + "semicores": [] + }, + "Sb": { + "filename": "Sb.upf", + "md5": "323561635aca777a97b898d700409d07", + "pswfcs": [ + "4S", + "4P", + "4D", + "5S", + "5P" + ], + "semicores": [ + "4S", + "4P", + "4D" + ] + }, + "Sc": { + "filename": "Sc.upf", + "md5": "0cc03dd0df5e6545603218d8715c6477", + "pswfcs": [ + "3S", + "3P", + "3D", + "4S" + ], + "semicores": [ + "3S", + "3P" + ] + }, + "Se": { + "filename": "Se.upf", + "md5": "2eb514cba7b2f1e63d8fb64fa4a144ae", + "pswfcs": [ + "3S", + "3P", + "3D", + "4S", + "4P" + ], + "semicores": [ + "3S", + "3P", + "3D" + ] + }, + "Si": { + "filename": "Si.upf", + "md5": "9e2d726316af3d4752eea8ab0afbb951", + "pswfcs": [ + "3S", + "3P" + ], + "semicores": [] + }, + "Sn": { + "filename": "Sn.upf", + "md5": "cdc28a82ad389ab2dabd18f71508f141", + "pswfcs": [ + "4S", + "4P", + "4D", + "5S", + "5P" + ], + "semicores": [ + "4S", + "4P", + "4D" + ] + }, + "Sr": { + "filename": "Sr.upf", + "md5": "b41d062cbb592ee2e882ab16a046f6b8", + "pswfcs": [ + "4S", + "4P", + "5S" + ], + "semicores": [ + "4S", + "4P" + ] + }, + "Ta": { + "filename": "Ta.upf", + "md5": "2af7fa98f5a1a0c183451d8be66cbcbb", + "pswfcs": [ + "4F", + "5S", + "5P", + "5D", + "6S" + ], + "semicores": [ + "4F", + "5S", + "5P" + ] + }, + "Tc": { + "filename": "Tc.upf", + "md5": "718b4656d695332742794392c246040a", + "pswfcs": [ + "4S", + "4P", + "4D", + "5S" + ], + "semicores": [ + "4S", + "4P" + ] + }, + "Te": { + "filename": "Te.upf", + "md5": "7c78144e061d153c6540aea4608f0cdc", + "pswfcs": [ + "4S", + "4P", + "4D", + "5S", + "5P" + ], + "semicores": [ + "4S", + "4P", + "4D" + ] + }, + "Ti": { + "filename": "Ti.upf", + "md5": "53bc0dda610e2d65968e83073ef0f8f1", + "pswfcs": [ + "3S", + "3P", + "3D", + "4S" + ], + "semicores": [ + "3S", + "3P" + ] + }, + "Tl": { + "filename": "Tl.upf", + "md5": "c14d2cc95214a9a3385bcc38686d61f4", 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