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:
The io/wfn.py module was updated & tested to load energy from the last line of WFN files.
The doc/tech_ref_file_formats.rst file was updated to have energy as an always loading attribute.
The io/wfn.py was improved to better follow PEP8 guidelines (the corresponding test_wfn.py was also improved to help with readability).
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 have energy 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).