9999f775cc
address CodeQL issue
2023-08-23 03:03:19 -04:00
2af8842877
whitespace
2023-08-18 06:40:51 -04:00
cdbbe33933
Made check incase PyTorch didn't define the device
2023-08-14 09:36:56 +02:00
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
dd6f584476
removed debug lines
2023-01-04 11:53:43 +01:00
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
248b7383c7
Merge remote-tracking branch 'github/develop' into collected-small-changes
...
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
2022-10-24 15:50:50 -04:00
3c4b0a0c04
expand homepage checker tool to check a few more folders and apply updates
2022-10-24 10:58:39 -04:00
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
3e9dca3017
Implement alternate and recommended way to set properties of abstract base class
...
See: https://github.com/lammps/lammps/security/code-scanning/476
2022-09-26 21:01:22 -04:00
59ca352e48
whitespace
2022-09-24 15:34:41 -04:00
49a3be17cb
c-library functions should be always present, documented, and lowercase
2022-09-24 03:07:24 -04:00
5aad045686
Improve incompatible python interpreter warning
2022-09-23 16:51:20 -06:00
3d7a31a59f
Merge branch 'lammps:develop' into mliappy_unified
2022-09-09 14:03:43 -06:00
e563eb41c1
Remove unnecessary comments
2022-09-06 09:08:42 -06:00
341f5cf40d
Ensure all subnets are proper dtype
2022-09-06 08:40:43 -06:00
bd7a7d4f74
Working MD with 2 atom types
2022-09-06 08:21:01 -06:00
d5ae116a89
Rename mliap_unifiedpy.pyx to mliap_unified_couple.pyx, fix references
2022-09-01 02:57:48 -06:00
a17e3e2350
Add init parameters to Unified LJ example
2022-09-01 02:43:16 -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
06285556c9
Move unified L-J initialization to definition
2022-08-16 02:34:15 -06:00
af5eacfe8c
Merge branch 'lammps:develop' into mliappy_unified
2022-08-10 21:58:37 -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
a43b24781c
Merge branch 'develop' into mliappy_unified
2022-05-20 11:26:54 -06:00
3045f1d3cb
Add pickle method to base class
2022-05-13 14:45:44 -06:00
ebbace403a
Initial commit of mliap unified work
2022-04-15 14:22:46 -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
eda2cd965e
rename MLIAP package to ML-IAP
2021-06-29 10:44:32 -04:00
2e6a0112d3
update URLs in some more files
2021-05-24 16:19:37 -04:00
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
