def load_ecp(filename_or_basisname, symb):
'''Convert the basis of the given symbol to internal format
'''
if os.path.isfile(filename_or_basisname):
# read basis from given file
return parse_nwchem.load_ecp(filename_or_basisname, symb)
name = filename_or_basisname.lower().replace(' ', '').replace('-', '').replace('_', '')
basmod = ALIAS[name]
symb = ''.join([i for i in symb if i.isalpha()])
return parse_nwchem.load_ecp(os.path.join(os.path.dirname(__file__), basmod), symb)
def load_ecp(filename_or_basisname, symb):
'''Convert the basis of the given symbol to internal format
'''
symb = ''.join([i for i in symb if i.isalpha()])
if os.path.isfile(filename_or_basisname):
# read basis from given file
try:
return parse_nwchem.load_ecp(filename_or_basisname, symb)
except RuntimeError:
with open(filename_or_basisname, 'r') as fin:
return parse_ecp(fin.read(), symb)
name = _format_basis_name(filename_or_basisname)
if name in ALIAS:
basmod = ALIAS[name]
return parse_nwchem.load_ecp(join(_BASIS_DIR, basmod), symb)
else:
return parse_ecp(filename_or_basisname, symb)
def load_ecp(filename_or_basisname, symb):
'''Convert the basis of the given symbol to internal format
'''
symb = ''.join([i for i in symb if i.isalpha()])
if os.path.isfile(filename_or_basisname):
# read basis from given file
try:
return parse_nwchem.load_ecp(filename_or_basisname, symb)
except RuntimeError:
with open(filename_or_basisname, 'r') as fin:
return parse_ecp(fin.read(), symb)
name = _format_basis_name(filename_or_basisname)
if name in ALIAS:
basmod = ALIAS[name]
return parse_nwchem.load_ecp(os.path.join(_BASIS_DIR, basmod), symb)
else:
return parse_ecp(filename_or_basisname, symb)
def load_ecp(filename_or_basisname, symb):
'''Convert the basis of the given symbol to internal format
'''
if os.path.isfile(filename_or_basisname):
# read basis from given file
try:
return parse_nwchem.load_ecp(filename_or_basisname, symb)
except RuntimeError:
with open(filename_or_basisname, 'r') as fin:
return parse_nwchem.parse_ecp(fin.read())
name = _format_basis_name(filename_or_basisname)
if name not in ALIAS:
return parse_ecp(filename_or_basisname)
basmod = ALIAS[name]
symb = ''.join([i for i in symb if i.isalpha()])
return parse_nwchem.load_ecp(
os.path.join(os.path.dirname(__file__), basmod), symb)
def load_ecp(filename_or_basisname, symb):
'''Convert the basis of the given symbol to internal format
'''
if os.path.isfile(filename_or_basisname):
# read basis from given file
try:
return parse_nwchem.load_ecp(filename_or_basisname, symb)
except RuntimeError:
with open(filename_or_basisname, 'r') as fin:
return parse_nwchem.parse_ecp(fin.read())
name = filename_or_basisname.lower().replace(' ', '').replace('-', '').replace('_', '')
if name not in ALIAS:
return parse_ecp(filename_or_basisname)
basmod = ALIAS[name]
symb = ''.join([i for i in symb if i.isalpha()])
return parse_nwchem.load_ecp(os.path.join(os.path.dirname(__file__), basmod), symb)
