choderalab/yank

#!/usr/local/bin/env python

# =============================================================================================
# MODULE DOCSTRING
# =============================================================================================

"""
Clean up files produced by a YANK calculation.

"""

# =============================================================================================
# MODULE IMPORTS
# =============================================================================================

import os
import os.path
import glob

# =============================================================================================
# COMMAND-LINE INTERFACE
# =============================================================================================

usage = """
YANK cleanup

Usage:
  yank cleanup (-s=STORE | --store=STORE) [-v | --verbose]

Description:
  Clean up (delete) the run files.

Required Arguments:
  -s=STORE, --store=STORE       Storage directory for NetCDF data files.

General Options:
  -v, --verbose                 Print verbose output

"""

# =============================================================================================
# COMMAND DISPATCH
# =============================================================================================


def dispatch(args):
    verbose = args['--verbose']

    # Remove NetCDF files in the destination directory.
    for filename in glob.glob(os.path.join(args['--store'], '*.nc')):
        if verbose: print("Removing file {}".format(filename))
        os.remove(filename)

    return True