Exemplo n.º 1
0
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'])
Exemplo n.º 2
0
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'])