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cclib / cclib

Parsers and algorithms for computational chemistry logfiles
https://cclib.github.io/
BSD 3-Clause "New" or "Revised" License
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Feature Request: Periodic boundary conditions #1324

Open Andrew-S-Rosen opened 10 months ago

Andrew-S-Rosen commented 10 months ago

xTB can be run with both molecular and periodic systems. Right now, the tests are run for the standard molecule systems, meaning we have no way of knowing if things work/break with periodic systems (they almost certainly do). Simple test cases should be added, and the parser updated accordingly.

shivupa commented 9 months ago

I'm going to generalize this. I think generalizing cclib to periodic calculations isn't a bad idea and there are other programs cp2k, crystal, quantum package, etc. That will generate data in Gaussian basis sets in periodic settings. (Not that we need to contrain ourselves to Gaussian basis sets).

ghutchis commented 9 months ago

IIRC recent versions of Gaussian can run with PBC too

shivupa commented 9 months ago

oops I forgot you're right