Add Natural Transition Orbital calculation and processing#272
Add Natural Transition Orbital calculation and processing#272hughf2468 wants to merge 16 commits into
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…he prototype model.
Fixed a bug where deselecting the "Calculate Natural Transition Orbitals" box would cause a crash loop.
…e prototype model.
Backendaiidashell
Added aiida-shell and cubehandler dependencies.
Corrected link to cubehandler
danielhollas
changed the title
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Thanks @hughf2468! Great the pre-commit and tests are passing! Did you test that cubehandler works with python 3.9? If so, can you also open a PR from your cubehandler |
No worries @danielhollas, I haven't tested cubehandler extensively under Python 3.9, I know that the functions used by the above code work as expected, however I am not sure if there is any other functionality that might be problematic. Is it worth opening a PR anyway to bring it to their attention? Thanks. |
Yes please! As long as you explain what you tested I think it's fine to you open the PR! (I can then help to shepherd it forward, I don't want to put extra work on you) |
No problem. I've opened a PR if you'd like to have a look. Thanks |
3 participants
Added steps to calculate NTOs when requested, convert to relevant ".cube" files, and compress these files.
Implemented requested changes and added aiida-shell and cubehandler as dependencies in setup.cfg.