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First release v0.8.0

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@YutackPark YutackPark released this 03 Jul 09:23
· 634 commits to main since this release
v0.8.0
2c6dc80

Minimal documentation for usage and installation is prepared. But still bugs are present.

Know bugs:

  • When parsing VASP OUTCARs with structure_list, if the folder contains a POSCAR with selective dynamics, it does not read the OUTCAR correctly.
  • When parsing VASP OUTCARs with structure_list, spin polarized calculations are not yet supported.
  • Models with a large number of parameters (>=5 message passing layers, >= 64 channels) show initial RMSEs of energy and force significantly larger than the original nequip. Since the difference should be marginal, we are actively investigating this issue.
  • The calculated stress on LAMMPS is incorrect.
  • Functionality 'continue' is unstable.
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