Closed FarnazH closed 7 years ago
Can we get Anand's .wfx reader in there also? And maybe also the ability to write .wfn and *.wfx from HORTON?
@PaulWAyers I meant to suggest @anandpatel98 to finalize his wfx reader and make a pull request. Dumping needs more work, as I don't think any of us has a draft of it.
The main purpose of this pull request is to have WFN reader load the energy alongside the wave-function information from WFN files. Having energy is important for
ChemTools
when users want to compute conceptual DFT reactivity descriptors using WFN files.In summary:
io/wfn.py
module was updated & tested to load energy from the last line of WFN files.doc/tech_ref_file_formats.rst
file was updated to haveenergy
as an always loading attribute.io/wfn.py
was improved to better follow PEP8 guidelines (the correspondingtest_wfn.py
was also improved to help with readability).