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Problem if orca optimisation and frequency done separately

bugSomething isn't workingSomething isn't working

Status: Open.

#25 In ispg-group/harmonwig;

· verab98 opened on May 6, 2025

Use tox-dev/action-pre-commit-uv instead of pre-commit.ci

Status: Open.

#17 In ispg-group/harmonwig;

· danielhollas opened on Nov 4, 2024

Add validation for ab initio output files

Status: Open.

#15 In ispg-group/harmonwig;

· danielhollas opened on Nov 4, 2024

Add validation for normal modes

Status: Open.

#14 In ispg-group/harmonwig;

· danielhollas opened on Nov 4, 2024

Support cclib 2.0 and ORCA 6

Status: Open.

#10 In ispg-group/harmonwig;

· danielhollas opened on Jul 25, 2024