def create(prefix, method, basis, open_shell, orb_restricted):
""" create this filesystem path
"""
util.create_directory(prefix=prefix,
dir_path=directory_path(prefix, method, basis,
open_shell, orb_restricted))
# write the information file
inf_obj = information(method, basis, open_shell, orb_restricted)
write_information_file(prefix, method, basis, open_shell, orb_restricted,
inf_obj)
def create(prefix, ich, mult):
""" create this filesystem path
"""
util.create_directory(prefix=prefix,
dir_path=directory_path(prefix, ich, mult))
smi = automol.inchi.smiles(ich)
conn_ich = automol.inchi.core_parent(ich)
conn_smi = automol.inchi.smiles(conn_ich)
inf_obj = information(inchi=ich, smiles=smi)
conn_inf_obj = conn_information(inchi=conn_ich, smiles=conn_smi)
write_conn_information_file(prefix, ich, conn_inf_obj)
write_information_file(prefix, ich, mult, inf_obj)
def create_run_directory(prefix, tors_dct, idxs):
""" create optimization run directory path
"""
util.create_directory(
prefix=prefix, dir_path=run_directory_path(prefix, tors_dct, idxs))
def create(prefix, tors_dct, idxs):
""" create this filesystem path
"""
util.create_directory(
prefix=prefix, dir_path=directory_path(prefix, tors_dct, idxs))
def create_scan(prefix, tors_dct):
""" create this filesystem path
"""
util.create_directory(
prefix=prefix, dir_path=scan_path(prefix, tors_dct))
def create_base(prefix):
""" create the filesystem base path
"""
util.create_directory(
prefix=prefix, dir_path=base_path(prefix))
def create(prefix, bath, pot):
""" create this filesystem path
"""
util.create_directory(prefix=prefix,
dir_path=directory_path(prefix, bath, pot))
def create(prefix, name):
""" create the filesystem path
"""
util.create_directory(prefix=prefix, dir_path=directory_path(prefix, name))
def create_run_directory(prefix, rid):
""" create optimization run directory path
"""
util.create_directory(
prefix=prefix, dir_path=run_directory_path(prefix, rid))