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 test_():
""" tests
"""
inf_obj = autoinf.Info(a=('b', 'c', 'd', 'e'), x=autoinf.Info(y=1, z=2))
assert dict(inf_obj) == {'a': ['b', 'c', 'd', 'e'], 'x': {'y': 1, 'z': 2}}
assert autoinf.object_(dict(inf_obj)) == inf_obj
print(autoinf.object_({'a': ('b', 'c', 'd', 'e'), 'x': {'y': 1, 'z': 2}}))
print(dict(autoinf.object_({'a': ('b', 'c', 'd', 'e'), 'x': {'y': 1, 'z': 2}})))
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 test__information():
""" test the information read/write functions
"""
ref_inf_obj = autoinf.Info(a=['b', 'c', 'd', 'e'],
x=autoinf.Info(y=1, z=2))
inf_file_name = autofile.name.information('test')
inf_file_path = os.path.join(TMP_DIR, inf_file_name)
inf_str = autofile.write.information(ref_inf_obj)
assert not os.path.isfile(inf_file_path)
autofile.write_file(inf_file_path, inf_str)
assert os.path.isfile(inf_file_path)
inf_str = autofile.read_file(inf_file_path)
inf_obj = autofile.read.information(inf_str)
assert inf_obj == ref_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