Tools and scripts I wrote and regularly use
Python Shell
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Cij.py add elastic constant calculation script Oct 26, 2017
README.md Update description of texsize Sep 25, 2014
doi2bib Use python3 in shebang Jul 20, 2018
extractdoi Make more robust Apr 22, 2016
findsym.py Clean up angle function Jul 20, 2018
texaccents Clean up Jul 20, 2018
texsize Add license Jul 4, 2017

README.md

FX's scripts for science and chemistry

This rep contains scripts that I use regularly, in the hope that others might find them useful. Below is a description of each, roughly classified by "category".

Bibliography

  • doi2bib: give it a DOI, it gives you a full bib entry
  • extractdoi: gets DOI from PDF (when possible)
  • texsize: list size of all figures included in TeX document

Computational chemistry

  • findsym.py: find space group of crystal structures (front-end to ASE/spglib routines)

Grace (xmgrace) scripts