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phockett / ePSproc

Post-processing of ePolyScat calculations
GNU General Public License v3.0
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Molecule data handling #14

Open phockett opened 4 years ago

phockett commented 4 years ago

Things to add...

phockett commented 4 years ago

Added basic parsing to dictionary of lists & np.arrays, & plotting (Matplotlib).

phockett commented 4 years ago

To implement: Gamess output file parse & plot for orbitals - use cclib and avagadro (has Jupyter lab support).

https://cclib.github.io/

https://github.com/OpenChemistry/jupyter-examples