phockett / epsdata Goto Github PK

Definitely wrong for C2H4 (includes energies string).

Should check for other recent uploads, and fix in epsman.

fileIn = Path(self.nbDetails[key]['file'])
webURL = f"https://phockett.github.io/ePSdata/{fileIn.parts[-2]}/{fileIn.stem}.html"

Flow charts from [Bemo]/python/graphviz

Need consolidation & tidy up.

Currently have issues with nbsphinx eqnarray rendering... not sure why, since the same code is working on ePSproc webpages. Issue with local Sphinx configuration...?

Describe the bug
Incorrect labelling of ionizing orbitals (text description only), e.g. orb12 data. This is a hang-over from an old template, to be fixed!