9122b18c6f
Updated README files
2020-12-23 10:17:55 -07:00
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
3dea3188aa
Added a simple neural network potential
2020-12-15 12:14:03 -07:00
56feb03b38
Edits to README
2020-12-09 16:51:36 -07:00
f7e0fbf064
update MLIAP readme files
2020-12-09 10:28:40 -05:00
ed7775f083
Added blessed log files
2020-12-04 14:48:02 -07:00
2654aca658
Added blessed examples
2020-12-04 14:04:35 -07:00
16f11f3421
Moved all mliappy files in to src/MLIAP and examples/mliap
2020-12-03 18:40:01 -07:00
095c6a9850
Finished cleaning up and testing. MLIAPData class is now fully integrated with ComputeMLIAP and PairMLIAP
2020-07-11 19:01:16 -06:00
e38f970676
Extended to handle gradgradflag 0/1 options
2020-07-09 19:23:57 -06:00
06a199f7d0
Added gradgradflag option to compute mliap
2020-07-07 20:28:18 -06:00
9d0aee7426
Added doc page for compute mliap and updated examples
2020-07-03 13:43:51 -06:00
db43aadf09
Got compute working for quadratic model
2020-07-02 15:05:14 -06:00
bf8043fdb8
Correctly reproduced examples/in.snap.compute, not yet for quadratic case
2020-07-02 14:34:11 -06:00
7350dd61d5
Tweaked input to match snap/in.snap.compute
2020-07-01 17:06:55 -06:00
c57564252c
Added descriptor file for compute mliap
2020-07-01 15:07:37 -06:00
aee3d9f2cd
Generated working example, not quite correct
2020-07-01 15:03:45 -06:00
fefdd3dd9a
move MLIAP potential files to potentials folder and replace with symlinks
2020-06-23 09:34:34 -04:00
549c6343f3
Merged MLIAP package into latest LAMMPS created SNAP, quadratic SNAP, and ChemSNAP examples
2020-06-21 18:05:34 -06:00
47709c4cad
Now using mix and match syntax
2020-04-05 00:21:31 -06:00
3329caa7f1
First pass at general ML pair style
2020-04-01 18:07:33 -06:00
