Closed lukasturcani closed 2 years ago
A small refactor to make the script a little bit faster.
From a user perspective the script can be invoked as
python calc_vdw_vols.py path/to/cube/files/*.cube
and a help description can be run with
python calc_vdw_vols.py --help
This means paths do not have to hard coded into the script itself.
I have also added comments to explain the changes, which can be seen here: https://github.com/austin-mroz/flock-it/pull/1/files
NOTE: Haven't tested this script yet -- I will make sure the results are the same before merging!
A small refactor to make the script a little bit faster.
From a user perspective the script can be invoked as
and a help description can be run with
This means paths do not have to hard coded into the script itself.
I have also added comments to explain the changes, which can be seen here: https://github.com/austin-mroz/flock-it/pull/1/files
NOTE: Haven't tested this script yet -- I will make sure the results are the same before merging!