castep_outputs parses the output files of castep into a standard form and is able to subsequently dump the processed data into a standard format. Will attempt to parse the file seedname.param as ...

If you work with strings in your Python scripts and you're writing obscure logic to process them, then you need to look into ...

(Optional) It's recommended to use anaconda to make environment setup easier. Create a virtual environment in anaconda. Preprocessed mrdata databases available at ...