General scripts and software for everyday computational chemistry. Folder names are designed to be self explanatory but just in case we have:
build - contains scripts to build stuff
run - contains example runtime scripts
analyse - contains scripts for post-processing
If you want to contribute, great! Here are excellent resources on:
- best programming practice: https://gist.github.com/sloria/7001839.
- commenting: https://realpython.com/python-comments-guide/
Be sure to also add your name to the AUTHORS file so you get the credit deserved.