Shiv Upadhyay
Shiv Upadhyay
Logging
This implements a virtual Logging class which can be implemented by the user to log each iteration. This implements the proposed implementation "A" on #103. The added tests are very...
S^2 eigenvalues are not currently parsed. These could be useful in unrestricted calculations. I am not sure how one would handle multiple S^2 values in 1 output file (from SCF...
GAMESS mp parsing matches the index transformation which can be present for other calculations like ormas. This causes an ormas calculation file to hit the end of the log file....
This will need to be rebased on #945 This adds a flag to write natural orbitals if they are present. Since the corresponding eigenvalues are occupation numbers rather than mo...
Create a top level directory for recipes on how to use cclib. These won't be tested so no dependencies will be introduced.
Very similar to #6 (feel free to merge the issues if desired), is it possible to create mixed fermion/fermion spaces? I tried to modify the coupled cluster example to reproduce...
**Describe the bug** https://github.com/MolSSI/QCElemental/blob/7b048906d173a5ad872a7185c76c42a16f2136db/qcelemental/util/autodocs.py#L6 `BaseSettings` has moved to a new package `pydantic-settings` https://docs.pydantic.dev/latest/migration/#basesettings-has-moved-to-pydantic-settings https://github.com/pydantic/pydantic-settings **To Reproduce ~conda list~ Not used. Can't currently run: `python -c "import qcelemental as qcel; print(qcel.__file__,...
This collects various comments during the development of v2 that have yet to be addressed
- Create and check installation of distributions (source, wheel) on each commit - Automatically upload distributions to PyPI when a tag is pushed _Originally posted by @berquist in https://github.com/cclib/cclib/issues/1249#issuecomment-1672406702_
After a discussion with Paul via email, I'm opening an issue on the following problem we've been having. Relevant files are in the following [gist.](https://gist.github.com/shivupa/be015ce65ad7cd491ff1ff63f9712842) The systems for which we...