search

doyle-lab-ucla / auto-qchem

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
https://doyle-lab-ucla.github.io/auto-qchem/
GNU General Public License v3.0
88 stars 18 forks source link

Bug fix #6

Closed Yujikaiya closed 2 years ago

Yujikaiya commented 2 years ago

Changed regular expression in gaussian log extractor to deal with capital letter in gaussian output files (Density/density) .