def __init__(self, xc): """ Read data from CSV files and initialize the object. xc specifies the XC functionals used. """ self.xc = XcFunc.asxc(xc) if self.xc != "PBE": raise ValueError("Gbrv database supports only PBE pseudos") # Directory containing the GBRV tables in CSV format. datadir = os.path.abspath(os.path.dirname(__file__)) datadir = os.path.join(datadir, "data") # Build dictionary of tables. self.tables = tables = {} for stype in self.all_struct_types: filepath = os.path.join(datadir, stype + ".csv") tables[stype] = read_table_from_file(filepath)
def __init__(self, xc): """"xc specifies the XC functionals used.""" self.xc = XcFunc.asxc(xc) dirpath = os.path.abspath(os.path.dirname(__file__)) self.dirpath = os.path.join(dirpath, "data") self._data = {} for bname in self._FILES4XC[self.xc]: file_path = os.path.join(self.dirpath, bname) if os.path.isfile(file_path) and file_path.endswith(".txt"): code, ext = os.path.splitext(bname) code = code.split("-")[0] self._data[code] = read_data_from_filepath(file_path, self.xc) self._cif_paths = {} #loc = "CIFs" + "-" + str(self.xc) loc = self._CIFDIR4XC[self.xc] cif_dirpath = os.path.join(self.dirpath, loc) for bname in os.listdir(cif_dirpath): if bname.endswith(".cif"): symbol, ext = os.path.splitext(bname) self._cif_paths[symbol] = os.path.join(cif_dirpath, bname)
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 __init__(self, xc): """xc is the exchange-correlation functional e.g. PBE, PW.""" self.xc = XcFunc.asxc(xc)
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"