Chimie Théorique » scripts_chimie4psmn » DockOnSurf

def get_subm_script():

    subm_script = dos_inp.get('Global', 'subm_script', fallback=False)

    if subm_script and not os.path.isfile(subm_script):

        raise FileNotFoundError(f'File {subm_script} not found')

    return subm_script

def get_isol_inp_file():

    isol_inp_file = dos_inp.get('Isolated', 'isol_inp_file')

    if not os.path.isfile(isol_inp_file):

        raise FileNotFoundError(f'File {isol_inp_file} not found')

    return isol_inp_file

def get_molec_file():

    molec_file = dos_inp.get('Isolated', 'molec_file')

    if not os.path.isfile(molec_file):

        raise FileNotFoundError(f'File {molec_file} not found')

    return molec_file

def get_screen_inp_file():

    screen_inp_file = dos_inp.get('Screening', 'screen_inp_file')

    if not os.path.isfile(screen_inp_file):

        raise FileNotFoundError(f'File {screen_inp_file} not found')

    return screen_inp_file

def get_surf_file():

    surf_file = dos_inp.get('Screening', 'surf_file')

    if not os.path.isfile(surf_file):

        raise FileNotFoundError(f'File {surf_file} not found')

    return surf_file

def get_refine_inp_file():  # TODO if not specified try isol_inp_file.

    refine_inp_file = dos_inp.get('Refinement', 'refine_inp_file')

    if not os.path.isfile(refine_inp_file):

        raise FileNotFoundError(f'File {refine_inp_file} not found')

    return refine_inp_file

        dos_inp.read(in_file)

    except MissingSectionHeaderError as e:

        logger.error('There are options in the input file without a Section '

        err = e

    except DuplicateOptionError as e:

        logger.error('There is an option in the input file that has been '

                     'specified more than once, possibly due to the lack of a '

        err = e

    except Exception as e:

        err = e

        if return_vars['min_coll_height'] is not False and \

                return_vars['surf_norm_vect'].tolist() not in cart_axes:

            logger.warning("'min_coll_height' option is only implemented for "

    # Refinement

    if refinement:

    return_vars_str = "\n\t".join([str(key) + ": " + str(value)

                                   for key, value in return_vars.items()])

    logger.info(

    return return_vars