88760170bf
python-mliap: consider abi flags for python lib
2023-02-28 10:34:36 +01:00
0e1e8161ef
Developed MLIAP-KOKKOS version of the Unified model/descriptor
2023-01-23 18:01:26 +01:00
a7ba11fee9
mliappy fixes for kokkos support
2023-01-06 22:18:49 -05:00
4a96ce6ccc
whitespace
2023-01-03 21:33:27 -05:00
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
1d69e93330
make Linux behavior default for loading Python shared lib
...
This adds portability to platforms like FreeBSD
2022-10-21 15:32:55 -04:00
5aad045686
Improve incompatible python interpreter warning
2022-09-23 16:51:20 -06:00
0ba0a382c3
Merge branch 'mliappy_unified' of github.com:Boogie3D/lammps into mliappy_unified
2022-08-16 02:36:23 -06:00
7a76a6ee36
Implement python-side unified support, add example
2022-08-16 02:35:31 -06:00
f1cca7d37d
Update __init__.py
2022-08-10 12:22:29 -06:00
fd2ab2a8b9
Update __init__.py
2022-08-08 12:08:46 -06:00
953d2c738b
Update __init__.py
2022-08-08 11:45:43 -06:00
2227de3231
Update __init__.py
2022-08-07 23:00:35 -06:00
2d3504ff0f
Locate correct dynamics library directories
...
in Anaconda Environments
2022-08-07 22:54:59 -06:00
2e539918c1
slight change in __init__.py to fix *.a bug
2022-03-21 22:55:28 -07:00
862e4ba67a
Added different pytorch modules that allow different handling of element types and proposal for __init__.py bug fix
2022-03-21 22:45:28 -07:00
5dc868ec30
whitespace
2020-12-28 09:37:13 -05:00
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
