def import_program_module(prog, typ):
""" import the module for a program by name
:param prog: the program name
:type prog: str
:param typ: which type of module it is (writer or reader)
:type typ: str
"""
assert prog in pclass.values(par.Program)
assert typ in pclass.values(par.Module)
name = module_name(prog)
module = importlib.import_module('elstruct.{:s}.{:s}'.format(typ, name))
return module
def _intercept_scf_guess_option(scf_opts):
guess_opts = []
ret_scf_opts = []
for opt in scf_opts:
if (elstruct.option.is_valid(opt)
and opt in pclass.values(elstruct.par.Option.Scf.Guess)):
guess_opts.append(opt)
else:
ret_scf_opts.append(opt)
return guess_opts, ret_scf_opts
def program_modules_with_function(function):
"""
:param function: a function with the desired signature
:type function: function
"""
progs = []
for prog in pclass.values(par.Program):
if function in READER_MODULE_DCT[prog]:
progs.append(prog)
return progs
def call_module_function(prog, function, *args, **kwargs):
""" call the module implementation of a given function
:param prog: the program
:type prog: str
:param function_template: a function with the desired signature
:type function_template: function
"""
assert prog in pclass.values(par.Program)
assert prog in program_modules_with_function(function)
name = '_{}'.format(prog)
module = importlib.import_module('elstruct.reader.{:s}'.format(name))
reader = getattr(module, function)
return reader(*args, **kwargs)
def program_modules_with_function(typ, function_template):
""" list the programs implementing a given function
:param typ: which type of module it is (writer or reader)
:type typ: str
:param function_template: a function with the desired signature
:type function_template: function
"""
progs = []
for prog in pclass.values(par.Program):
module = import_program_module(prog, typ)
if hasattr(module, function_template.__name__):
function = getattr(module, function_template.__name__)
# make sure the signature matches the template
assert _getargspec(function) == _getargspec(function_template)
progs.append(prog)
return tuple(sorted(progs))
def call_module_function(prog, function, *args, **kwargs):
""" call the module implementation of a given function
:param prog: the program
:type prog: str
:param function_template: a function with the desired signature
:type function_template: function
"""
def _rename_prog(prog):
""" Rename a program if number does not match module name """
if prog == 'molpro2021':
prog = 'molpro2015'
elif prog == 'gaussian16':
prog = 'gaussian09'
return prog
assert prog in pclass.values(par.Program)
assert prog in program_modules_with_function(function)
name = f'_{_rename_prog(prog)}'
module = importlib.import_module(f'elstruct.writer.{name:s}')
writer = getattr(module, 'write_input')
return writer(function, *args, **kwargs)