Adjust location of .out file for Mulliken extraction

logsdail / carmm

Scripts for creation, manipulation and analysis of geometric and electronic structure of molecular models

GNU General Public License v3.0

5 stars 17 forks source link

Adjust location of .out file for Mulliken extraction #171

Open ikowalec opened 2 months ago

ikowalec commented 2 months ago

The change pertains to a piece of code not covered by CI

ikowalec commented 2 months ago

Error in CI related to installed packages, shall we use a requirements file for all jobs then? Mine was created dynamically by PyCharm based on local environment packages (I suppose)