Setup
In Molcas there is a setuprc script that helps writing an initial ~/.Molcas/molcasrc file for user-specific configuration of environment variables. I've added a similar function to pymolcas, but instead of having a separate script in the sbin directory I decided to include it as a python function in pymolcas: just run pymolcas -setup.
Bonus: A couple of fixes for syntax parsing.
-
Documentation updated or not needed. -
Test created or not needed. -
Attribution in source files and CONTRIBUTORS.mdupdated if necessary.