def information(nsamp): """ create an information object for lennard-jones information """ assert isinstance(nsamp, numbers.Integral) inf_obj = autoinf.Info(nsamp=nsamp) assert autoinf.matches_function_signature(inf_obj, information) return inf_obj
def conn_information(inchi, smiles): """ connectivity information object """ assert _is_valid_connectivity_inchi(inchi) assert inchi == automol.smiles.inchi(smiles) inf_obj = autoinf.Info(inchi=inchi, smiles=smiles) assert autoinf.matches_function_signature(inf_obj, conn_information) return inf_obj
def information(inchi, smiles): """ stereo information object """ assert _is_valid_stereo_inchi(inchi) assert inchi == automol.smiles.inchi(smiles) inf_obj = autoinf.Info(inchi=inchi, smiles=smiles) assert autoinf.matches_function_signature(inf_obj, information) return inf_obj
def species_leaf(inchi, smiles, mult): """ information for the species leaf directory """ assert _is_valid_stereo_inchi(inchi) assert inchi == automol.smiles.inchi(smiles) inf_obj = autoinf.Info(inchi=inchi, smiles=smiles, mult=mult) assert autoinf.matches_function_signature(inf_obj, species_leaf) return inf_obj
def conformer_trunk(nsamp, tors_info): """ information for the conformer trunk directory """ tors_info = autoinf.Info(**dict(tors_info)) assert isinstance(nsamp, numbers.Integral) inf_obj = autoinf.Info(nsamp=nsamp, tors_info=tors_info) assert autoinf.matches_function_signature(inf_obj, conformer_trunk) return inf_obj
def information(nsamp, tors_info): """ base information object """ tors_info = autoinf.Info(**dict(tors_info)) assert isinstance(nsamp, numbers.Integral) inf_obj = autoinf.Info(nsamp=nsamp, tors_info=tors_info) assert autoinf.matches_function_signature(inf_obj, information) return inf_obj
def run(job, prog, method, basis, utc_start_time=None, utc_end_time=None): """ run information """ inf_obj = autoinf.Info( job=job, prog=prog, method=method, basis=basis, utc_start_time=utc_start_time, utc_end_time=utc_end_time, ) assert autoinf.matches_function_signature(inf_obj, run) return inf_obj
def theory_leaf(method, basis, orb_restricted): """ information for the theory leaf directory This need not be tied to elstruct -- just take out the name checks. """ assert elstruct.Method.contains(method) assert elstruct.Basis.contains(basis) assert isinstance(orb_restricted, bool) inf_obj = autoinf.Info(method=method, basis=basis, orb_restricted=orb_restricted) assert autoinf.matches_function_signature(inf_obj, theory_leaf) return inf_obj
def information(method, basis, open_shell, orb_restricted): """ information object """ method = elstruct.par.standard_case(method) basis = elstruct.par.standard_case(basis) assert isinstance(open_shell, bool) assert isinstance(orb_restricted, bool) inf_obj = autoinf.Info(method=method, basis=basis, open_shell=open_shell, orb_restricted=orb_restricted) assert autoinf.matches_function_signature(inf_obj, information) return inf_obj
def reader_(inf_str): inf_obj = autofile.read.information(inf_str) if function is not None: assert autoinf.matches_function_signature(inf_obj, function) return inf_obj
def writer_(inf_obj): if function is not None: assert autoinf.matches_function_signature(inf_obj, function) inf_str = autofile.write.information(inf_obj) return inf_str