def prep_derivative_jobs(directory, list_of_outfiles):
"""This function takes a directory and output files and spawns derivative jobs.
Parameters
----------
directory : str
Directory of interest to analyze.
list_of_outfiles : list
List of output files that aree read to spawn derivative jobs.
"""
for job in list_of_outfiles:
configure_dict = manager_io.read_configure(directory, job)
if configure_dict['solvent']:
tools.prep_solvent_sp(job, configure_dict['solvent'])
if configure_dict['functionalsSP']:
tools.prep_functionals_sp(job, configure_dict['functionalsSP'])
if configure_dict['vertEA']:
tools.prep_vertical_ea(job)
if configure_dict['vertIP']:
tools.prep_vertical_ip(job)
if configure_dict['thermo']:
tools.prep_thermo(job)
if configure_dict['hfx_resample']:
tools.prep_hfx_resample(job)
if configure_dict['dissociation']:
moltools.prep_ligand_breakown(
job,
dissociated_ligand_charges=configure_dict[
'dissociated_ligand_charges'],
dissociated_ligand_spinmults=configure_dict[
'dissociated_ligand_spinmults'])
if bool(configure_dict['general_sp']):
tools.prep_general_sp(job,
general_config=configure_dict['general_sp'])
def prep_derivative_jobs(directory, list_of_outfiles):
for job in list_of_outfiles:
configure_dict = manager_io.read_configure(directory, job)
if configure_dict['solvent']:
tools.prep_solvent_sp(job, configure_dict['solvent'])
if configure_dict['functionalsSP']:
tools.prep_functionals_sp(job, configure_dict['functionalsSP'])
if configure_dict['vertEA']:
tools.prep_vertical_ea(job)
if configure_dict['vertIP']:
tools.prep_vertical_ip(job)
if configure_dict['thermo']:
tools.prep_thermo(job)
if configure_dict['hfx_resample']:
tools.prep_hfx_resample(job)
if configure_dict['dissociation']:
moltools.prep_ligand_breakown(
job,
dissociated_ligand_charges=configure_dict[
'dissociated_ligand_charges'],
dissociated_ligand_spinmults=configure_dict[
'dissociated_ligand_spinmults'])
if bool(configure_dict['general_sp']):
tools.prep_general_sp(job,
general_config=configure_dict['general_sp'])