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12 Commits

Author SHA1 Message Date
Matt Bettencourt
0e1e8161ef Developed MLIAP-KOKKOS version of the Unified model/descriptor 2023-01-23 18:01:26 +01:00
Matt Bettencourt
dd6f584476 removed debug lines 2023-01-04 11:53:43 +01:00
Matt Bettencourt
d47acfc0c4 Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy and a simple example is provided 2022-12-28 07:01:47 +01:00
Axel Kohlmeyer
3c4b0a0c04 expand homepage checker tool to check a few more folders and apply updates 2022-10-24 10:58:39 -04:00
Axel Kohlmeyer
59ca352e48 whitespace 2022-09-24 15:34:41 -04:00
Axel Kohlmeyer
49a3be17cb c-library functions should be always present, documented, and lowercase 2022-09-24 03:07:24 -04:00
Steven Ray Anaya
d5ae116a89 Rename mliap_unifiedpy.pyx to mliap_unified_couple.pyx, fix references 2022-09-01 02:57:48 -06:00
Steven Ray Anaya
7a76a6ee36 Implement python-side unified support, add example 2022-08-16 02:35:31 -06:00
Steven Ray Anaya
ebbace403a Initial commit of mliap unified work 2022-04-15 14:22:46 -06:00
Axel Kohlmeyer
eda2cd965e rename MLIAP package to ML-IAP 2021-06-29 10:44:32 -04:00
Axel Kohlmeyer
2e6a0112d3 update URLs in some more files 2021-05-24 16:19:37 -04:00
Nicholas Lubbers
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