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theochem / horton

HORTON: Helpful Open-source Research TOol for N-fermion systems
http://theochem.github.io/horton/
GNU General Public License v3.0
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Update WFN parser to load energy #218

Closed FarnazH closed 7 years ago

FarnazH commented 7 years ago

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:

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