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
1dc3c8fc26
remove hippynn examples
2022-09-26 19:56:00 -04:00
0ed0d757ec
refactor unified LJ example input to embed the python code into the input
2022-09-24 21:08:43 -04:00
46820a90c5
modernize and improve error message handling
2022-09-24 04:12:54 -04:00
f1756eeeee
update unified LJ Ar example to include creating the pickle in the input
2022-09-24 03:33:19 -04:00
a3326841ad
Add MLIAP NumPy Ta06A example
2022-09-23 17:01:59 -06:00
9eee1bbb5f
Fix MLIAP Unified LJ example logs
2022-09-23 16:04:15 -06:00
43aabc7985
Update comments and documentation
2022-09-22 18:29:45 -06:00
43998570d1
Remove optional toggle from pair style commands
2022-09-16 14:10:58 -06:00
1655aba5f3
Add masses back and change pickle paths
2022-09-16 14:08:19 -06:00
35c4b791f8
Add MLIAP Unified LJ example logs
2022-09-16 02:53:42 -06:00
a17e3e2350
Add init parameters to Unified LJ example
2022-09-01 02:43:16 -06:00
44f97c916e
Change ghostneigh pairstyle to toggle
2022-09-01 02:42:35 -06:00
7867c5b3d3
Remove pickle file
2022-09-01 02:42:06 -06:00
7104d1bfca
Change hippynn examples to load from .pt files
2022-08-16 02:56:53 -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
b97140a7f0
Use skin variable in neighbor command
2022-06-20 10:26:42 -06:00
d6c1517f0e
Implement cutghost for ghostneighs
2022-06-20 10:05:12 -06:00
081aa2629f
Minor changes
2022-06-09 00:50:03 -06:00
c07d61d392
Progress towards supporting ghosts in neighbor list
2022-06-07 02:16:06 -06:00
9a322b5a2a
Update Al example script, add ghostneigh example
2022-05-20 11:09:59 -06:00
2044a9ef97
Change neigh_modify every to 20
2022-05-20 11:09:01 -06:00
ac3fc35482
Update InP example scripts
2022-05-20 11:08:32 -06:00
0382fc00c8
Update unified LJ pickle script
2022-05-13 15:33:50 -06:00
99cd9d026b
Fix thermo, run of unified LJ script
2022-05-13 14:49:30 -06:00
f909d7760d
Remove deprecated LJ Aluminum example
2022-04-15 14:29:58 -06:00
ebbace403a
Initial commit of mliap unified work
2022-04-15 14:22:46 -06:00
ec0f47642a
delete old log files
2021-06-14 11:44:05 -07:00
6a4420ba5c
updated log files from the latested run
2021-06-14 11:40:45 -07:00
84d04752d3
update log files. make Si example (much) smaller
2021-06-13 17:40:00 -04:00
e64ec4647a
Delete dump.myforce.3
2021-06-09 20:45:06 -07:00
06aa6b737e
Delete dump.myforce.2
2021-06-09 20:44:56 -07:00
399de7dbf8
Delete dump.myforce.1
2021-06-09 20:44:45 -07:00
b4e9e99067
Delete dump.myforce.0
2021-06-09 20:44:32 -07:00
75fd4e9eec
update
2021-06-09 16:59:59 -07:00
38586669f8
Removed compute*.dat and *v2 files
2021-03-04 19:03:11 -03:00
862a5ad2b6
Cleaned up names of PyTorch files
2021-03-03 12:07:45 -07:00
aa5da53b8a
more rearranging, tried to elimiante unnecessary name elements
2021-03-03 11:55:26 -07:00
abfc4465b0
Rearranged nn file locations and names
2021-03-03 11:38:05 -07:00
6c0c6ce3b0
example Ta06A using nn
2021-03-03 14:53:56 -03:00
b7367e713a
Update in.mliap.snap.nn.Cu
2021-03-03 14:09:03 -03:00
8f9520b4bb
Create log.Cu_nn
2021-03-03 13:39:26 -03:00
38d076e22e
Updating nn example and mliap .rst
2021-03-03 13:36:00 -03:00
389f8b040d
Testing examples
2021-02-12 20:09:28 -03:00
780c31c5f7
Updated PyTorch ReLU example to latest
2020-12-23 12:22:44 -07:00
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
