faccts

faccts/opi

ORCA Python Interface

175 stars 32 forks 175 watchers Python Other

View on GitHub Website

5 Open Issues Need Help Last updated: Jul 7, 2026

Open Issues Need Help

View All on GitHub

Add a convergence check for NEB runs about 17 hours ago

enhancement good first issue

175

ORCA Python Interface

Python

Add getter function for normal modes from frequency calculations about 17 hours ago

enhancement good first issue

175

ORCA Python Interface

Python

External xtb with `get_structure` is missing charge and multiplicity about 17 hours ago

good first issue

175

ORCA Python Interface

Python

Missing ALPB solvation model about 17 hours ago

enhancement good first issue

175

ORCA Python Interface

Python

Add interfaces to ORCA's secondary binaries 8 months ago

enhancement good first issue

175

ORCA Python Interface

Python