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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.
The text was updated successfully, but these errors were encountered:
Andrew-S-Rosen
changed the title
xTB: Better support of structures with periodic boundary conditions
xTB: Better support for structures with periodic boundary conditions
Dec 19, 2023
shivupa
changed the title
xTB: Better support for structures with periodic boundary conditions
Feature Request: Periodic boundary conditions
Jan 8, 2024
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).
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.
The text was updated successfully, but these errors were encountered: