Collection of helpful scripts for post processing CASTEP output files. All scripts are available as executable CLI programs written in Python 3 with the argparse library.
| Script Name | Description | Ready |
|---|---|---|
| check_converge.py | Analyzes convergence of geometry optimization | ✓ |
| geom_grabber.py | Extracts last geometry from optimization into a new cell file | ✗ |
| scf_troubleshoot.py | Troubleshoots failed SCF calculations | ✗ |
| phonon_nudge.py | Displaces atoms in unit cell along a phonon mode | ✗ |
| SI_ready.py | Extracts necessary data for supporting information | ✗ |
Simply navigate to the folder with the castep output file and run the desired program. See our Tutorials page for more examples.
Make a copy of the entire repository with the following command in a terminal:
git clone https://github.com/LinusP217/Castep_Tools.gitor if you would just like one specific file, use wget and the raw url for that file:
wget [raw URL of specific file]