Wavefunction class and plotting

phockett / ePSproc

Post-processing of ePolyScat calculations

GNU General Public License v3.0

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Open phockett opened 4 years ago

phockett commented 4 years ago

Basics now in place, but a few things still to address...

[ ] More robust handling of plotting options.
[ ] Implement more PyVista methods.
[ ] Better logic for selecting allowed plot types/methods for various PyVista plotter options.

... and various TODO items in the source.

See 4f53ecb12732a9a5117c659a3de10fff7d6b7b7c for more.

phockett commented 4 years ago

Also import bug to fix: chemlab.qc.pgbf.py requires functools import reduce.

Currently fixed for local copy of chemlab only. Should be able to patch? See testing notebook, epsproc/tests/plottingDev/orbPlot_import_tests_241020.ipynb https://github.com/phockett/ePSproc/commit/89e3d1bc83e89f3e00dbdec090be084a06a5c952

phockett commented 3 years ago

May want to switch to orbkit for orbital routines?