class DojoInfo(AttrDict): """ Dictionary with metadata associated to the PseudoDojo table. """ # See https://github.com/Julian/jsonschema JSON_SCHEMA = { "$schema": "http://json-schema.org/schema#", "type": "object", "properties": { "pp_type": {"type": "string", "enum": ["NC", "PAW"]}, "xc_name": {"type": "string", "enum": XcFunc.aliases()}, "authors": {"type": "array"}, "description": {"type": "string"}, "references": {"type": "array"}, "dojo_dir": {"type": "string"}, #"generation_date": {"type": "string", "format": "date"}, #"tags": {"type": "array", "items": {"type": "string", "enum": ["accuracy", "efficiency"]}}, #"relativity": {"type": "string", "enum": ["non-relativistic", "scalar-relativistic", "relativistic"]} }, "required": ["pp_type", "xc_name", "authors", "description", "references", "dojo_dir", #"generation_date", "tags", "relativity" ], } def __init__(self, *args, **kwargs): super(DojoInfo, self).__init__(*args, **kwargs) self["xc"] = XcFunc.from_name(self["xc_name"]) def validate_json_schema(self): """Validate DojoInfo with validictory.""" from jsonschema import validate validate(self, self.JSON_SCHEMA) @classmethod def get_template_dict(cls): """Return a dictionary with the keys that must be filled by the user.""" return {k: str(v) for k, v in cls.JSON_SCHEMA["properties"].items()} @property def isnc(self): """True if norm-conserving pseudopotential.""" return self.pp_type == "NC" @property def ispaw(self): """True if PAW pseudopotential.""" return self.pp_type == "PAW"
def test_xcfunc_api(self): """Testing XcFunc API.""" # Aliases should be unique assert len(XcFunc.aliases()) == len(set(XcFunc.aliases())) # LDA-Teter ixc_1 = XcFunc.from_abinit_ixc(1) print(ixc_1) assert ixc_1.type == "LDA" assert ixc_1.name == "LDA_XC_TETER93" assert ixc_1 == ixc_1 assert ixc_1 == "LDA_XC_TETER93" assert ixc_1 != "PBE" assert ixc_1.name not in XcFunc.aliases() assert ixc_1 == XcFunc.from_name(ixc_1.name) # LDA-PW (in aliases) ixc_7 = XcFunc.from_abinit_ixc(7) assert ixc_7.type == "LDA" assert ixc_7.name == "PW" assert ixc_7.name in XcFunc.aliases() assert ixc_7.name == XcFunc.from_name(ixc_7.name) assert ixc_7 != ixc_1 # GGA-PBE from ixc == 11 (in aliases) ixc_11 = XcFunc.from_abinit_ixc(11) assert ixc_11.type == "GGA" and ixc_11.name == "PBE" assert ixc_11.name in XcFunc.aliases() assert ixc_1 != ixc_11 # Test asxc assert XcFunc.asxc(ixc_11) is ixc_11 assert XcFunc.asxc("PBE") == ixc_11 d = {ixc_11: ixc_11.name} print(d) assert "PBE" in d assert ixc_11 in d # Test if object can be serialized with Pickle. self.serialize_with_pickle(ixc_11, test_eq=True) # Test if object supports MSONable # TODO # print("in test", type(ixc_11.x), type(ixc_11.c), type(ixc_11.xc)) # ixc_11.x.as_dict() # self.assertMSONable(ixc_11) # GGA-PBE from ixc given in abinit-libxc mode ixc_101130 = XcFunc.from_abinit_ixc(-101130) assert ixc_101130.type == "GGA" and ixc_101130.name == "PBE" assert ixc_101130 == ixc_11 # GGA-PBE built from name gga_pbe = XcFunc.from_name("PBE") assert gga_pbe.type == "GGA" and gga_pbe.name == "PBE" assert ixc_11 == gga_pbe # Use X from GGA and C from LDA! unknown_xc = XcFunc.from_name("GGA_X_PBE+ LDA_C_PW") assert unknown_xc not in XcFunc.aliases() assert unknown_xc.type == "GGA+LDA" assert unknown_xc.name == "GGA_X_PBE+LDA_C_PW" gga_pbe = XcFunc.from_type_name("GGA", "GGA_X_PBE+GGA_C_PBE") assert gga_pbe.type == "GGA" and gga_pbe.name == "PBE" assert str(gga_pbe) == "PBE"
def test_xcfunc_api(self): """Testing XcFunc API.""" # Aliases should be unique assert len(XcFunc.aliases()) == len(set(XcFunc.aliases())) # LDA-Teter ixc_1 = XcFunc.from_abinit_ixc(1) print(ixc_1) assert ixc_1.type == "LDA" assert ixc_1.name == "LDA_XC_TETER93" assert ixc_1 == ixc_1 assert ixc_1 == "LDA_XC_TETER93" assert ixc_1 != "PBE" assert ixc_1.name not in XcFunc.aliases() assert ixc_1 == XcFunc.from_name(ixc_1.name) # LDA-PW (in aliases) ixc_7 = XcFunc.from_abinit_ixc(7) assert ixc_7.type == "LDA" assert ixc_7.name == "PW" assert ixc_7.name in XcFunc.aliases() assert ixc_7.name == XcFunc.from_name(ixc_7.name) assert ixc_7 != ixc_1 # GGA-PBE from ixc == 11 (in aliases) ixc_11 = XcFunc.from_abinit_ixc(11) assert ixc_11.type == "GGA" and ixc_11.name == "PBE" assert ixc_11.name in XcFunc.aliases() assert ixc_1 != ixc_11 # Test asxc assert XcFunc.asxc(ixc_11) is ixc_11 assert XcFunc.asxc("PBE") == ixc_11 d = {ixc_11: ixc_11.name} print(d) assert "PBE" in d assert ixc_11 in d # Test if object can be serialized with Pickle. self.serialize_with_pickle(ixc_11, test_eq=True) # Test if object supports MSONable # TODO #print("in test", type(ixc_11.x), type(ixc_11.c), type(ixc_11.xc)) #ixc_11.x.as_dict() #self.assertMSONable(ixc_11) # GGA-PBE from ixc given in abinit-libxc mode ixc_101130 = XcFunc.from_abinit_ixc(-101130) assert ixc_101130.type == "GGA" and ixc_101130.name == "PBE" assert ixc_101130 == ixc_11 # GGA-PBE built from name gga_pbe = XcFunc.from_name("PBE") assert gga_pbe.type == "GGA" and gga_pbe.name == "PBE" assert ixc_11 == gga_pbe # Use X from GGA and C from LDA! unknown_xc = XcFunc.from_name("GGA_X_PBE+ LDA_C_PW") assert unknown_xc not in XcFunc.aliases() assert unknown_xc.type == "GGA+LDA" assert unknown_xc.name == "GGA_X_PBE+LDA_C_PW"