Cardiff Molecular Modelling

General scripts and software for everyday computational chemistry. Folder names are designed to be self explanatory but just in case we have:

carmm/build - contains functions to build stuff

carmm/run - contains functions to help with runtime

carmm/analyse - contains functions for post-processing

examples - example usage, for quality assurance tests and user guidance

examples/notebooks - some tutorials written in Jupyter notebooks

Insert the carmm subdirectory into your systems PYTHONPATH variable (e.g. ~/.bashrc) and it should automatically pick up the functions in the child folders.

Example: export PYTHONPATH=/path/to/this/folder:$PYTHONPATH

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.