Commit Graph

4 Commits

Author SHA1 Message Date
4c403e5b71 close and finalize LAMMPS instance in MLIAP example python scripts 2023-04-06 12:58:30 -04:00
64d5317d19 hint to generate needed file for mliap pytorch example 2023-02-28 10:07:46 +01:00
e7fa0a6bac Changes to MLIAP python
- update lammps python package to use setuptools
- refactor MLIAP classes into lammps python package

lammps.mliap package
- change TorchWrapper to use dtype and device as arguments
- turn activation of mliappy into functions (was a class)
- add a check to see if python interpreter is compatible
  with python lib calls internal to lammps

mliap_model_python_couple.pyx:
- load models ending in '.pt' or '.pth' with pytorch rather than pickle
2020-12-21 11:51:10 -07:00
ed7775f083 Added blessed log files 2020-12-04 14:48:02 -07:00