diff --git a/sktools/src/sktools/scripts/collectwavecoeffs.py b/sktools/src/sktools/scripts/collectwavecoeffs.py index 37039f99..9bd30783 100644 --- a/sktools/src/sktools/scripts/collectwavecoeffs.py +++ b/sktools/src/sktools/scripts/collectwavecoeffs.py @@ -6,11 +6,12 @@ import os +import argparse import sktools.common as sc from sktools.skgen import compression -from sktools.scripts.skgen import get_parser_and_subparser_container, \ - get_onecnt_common_parser, setup_parser_wavecomp, \ +from sktools.scripts.skgen import get_onecnt_common_parser, \ + setup_parser_wavecomp, \ parse_command_line_and_run_subcommand, \ convert_argument_to_elements, merge_skdefs from sktools import PACKAGE_VERSION @@ -20,7 +21,7 @@ SCRIPTNAME = sc.get_script_name() -USAGE = USAGE = \ +USAGE = \ '''Collects coefficient information for Waveplot. It iterates over the elements defined in skdef.hsd and collects the wavefunction coefficients and other information necessary for Waveplot. The homonuclear SK-files as @@ -150,6 +151,13 @@ def setup_parser_main(parser): help='Logging level (default: info)') +def get_parser_and_subparser_container(): + parser = argparse.ArgumentParser(description=USAGE) + subparsers = parser.add_subparsers( + title='available subcommands', help='') + return parser, subparsers + + def setup_logger(loglevel): global logger logger = sc.get_script_logger(loglevel, SCRIPTNAME)