Toon Verstraelen
Toon Verstraelen
Fixes #192. Few other things are also fixed in this PR: - Catch warning in `test_input_orca_from_molden` - Remove unused `kwdocs` from `document_write_input` - More code reuse between input writers (`write_input_base`...
(This was originally mentioned in #146.) In some cases, it is useful to transform arrays in IOData objects from one basis set to another. A preliminary implementation can be found...
(This was originally discussed in #146.) At the moment we only have `L2` normalization, while many file formats use different conventions. One other common convention is to use unnormalized primitives,...
(This was mentioned in #146.) The conversion to Cartesian basis sets is needed for the WFN and WFX formats because these formats to not support pure functions. Just as in...
(This was part of #146.) Quoting @PaulWAyers: *It would be nice to have a tool to convert a contracted basis set (and its MOs) into a completely decontracted (100% primitives)...
(This was part of #146.) Quoting @PaulWAyers: *It would be useful to have a label-to-basis-index and basis-index-to-label functionality, similar to PySCF. It would not need to be implemented exactly like...
I'll keep a list of minor cleanups that should be done. It is easier to carry these out when all PRs are merged because these cleanups touch many parts of...
Fixes #158. The following remained as it was: - Single `MolecularOrbitals` class for all kinds of orbitals. - Restricted orbitals with integer occupation numbers are assumed to represent a restricted...
The MWFN file may also contain sections with integrals, which are currently not loaded yet. Related to this, the loader assumes a specific order of sections in the MWFN file...
@RichRick1 @FarnazH Can you copy the terminal output of a failing test in `test_cli.py`? Since we have a pure Python package now, there are no OS-specific releases anymore. There can...