Closed rmacknight99 closed 1 year ago
added angular (dihedral and angle) constraints to constraints.py and proper printing for XTB (only)
Hi @rmacknight99 – thanks for the PR, looks great! Would you mind adding the following?
NotImplemeted
error in the wrappers that don't implement the angular constraint functionalitytests/test_wrappers/test_xtb.py
that assert the expected output (example), rather than tests/test_angular_constraints.py
Thanks 😄
This has been hanging for >1 month, so I'm going to close it. Feel free to reopen if you get a chance to work on it!
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