General scripts and software for everyday computational chemistry. Documentation of functionality is available at: https://logsdail.github.io/carmm/.
Folder names are designed to be self explanatory:
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.