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83 Commits

Author SHA1 Message Date
rohskopf 16751b06b3 Add os env vars to allow more MPI procs 2023-05-26 12:52:51 -06:00
rohskopf 2e68930f2a Format readme 2023-05-26 11:21:13 -06:00
rohskopf 87850f31ca Add Kokkos instructions 2023-05-26 11:18:37 -06:00
rohskopf 49b2c299a7 Add Kokkos example 2023-05-26 10:48:58 -06:00
rohskopf b7146c900f Add instructions 2023-05-25 18:58:56 -06:00
rohskopf 4174116014 Fix 1/2 factor in energy 2023-05-25 16:02:45 -06:00
Linux-cpp-lisp 3012426bd5 send eij to LAMMPS 2023-05-25 17:49:02 -04:00
rohskopf 1fd34ffac6 Update 2023-05-25 14:49:38 -06:00
rohskopf 35a55068d7 Add input padded rij from LAMMPS Cython side 2023-05-25 01:35:08 -06:00
Linux-cpp-lisp 29ba0e3f18 Update MLIAP JAX example to use jax.grad 2023-05-24 18:15:56 -07:00
rohskopf b2e5f93d49 Use jax functions 2023-05-24 13:08:10 -06:00
rohskopf d66504be81 Properly decorate energy/force compute 2023-05-24 11:39:05 -06:00
rohskopf 28c9c274be Copy MLIAPUnified LJ example 2023-05-20 14:08:20 -06:00
rohskopf 6977f71eb0 Initial example 2023-05-20 13:53:22 -06:00
Axel Kohlmeyer 4c403e5b71
close and finalize LAMMPS instance in MLIAP example python scripts 2023-04-06 12:58:30 -04:00
Holger Badorreck 64d5317d19 hint to generate needed file for mliap pytorch example 2023-02-28 10:07:46 +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 1dc3c8fc26
remove hippynn examples 2022-09-26 19:56:00 -04:00
Axel Kohlmeyer 0ed0d757ec
refactor unified LJ example input to embed the python code into the input 2022-09-24 21:08:43 -04:00
Axel Kohlmeyer 46820a90c5
modernize and improve error message handling 2022-09-24 04:12:54 -04:00
Axel Kohlmeyer f1756eeeee
update unified LJ Ar example to include creating the pickle in the input 2022-09-24 03:33:19 -04:00
Steven Ray Anaya a3326841ad Add MLIAP NumPy Ta06A example 2022-09-23 17:01:59 -06:00
Steven Anaya 9eee1bbb5f Fix MLIAP Unified LJ example logs 2022-09-23 16:04:15 -06:00
Steven Ray Anaya 43aabc7985 Update comments and documentation 2022-09-22 18:29:45 -06:00
Steven Ray Anaya 43998570d1 Remove optional toggle from pair style commands 2022-09-16 14:10:58 -06:00
Steven Ray Anaya 1655aba5f3 Add masses back and change pickle paths 2022-09-16 14:08:19 -06:00
Steven Anaya 35c4b791f8 Add MLIAP Unified LJ example logs 2022-09-16 02:53:42 -06:00
Steven Ray Anaya a17e3e2350 Add init parameters to Unified LJ example 2022-09-01 02:43:16 -06:00
Steven Ray Anaya 44f97c916e Change ghostneigh pairstyle to toggle 2022-09-01 02:42:35 -06:00
Steven Ray Anaya 7867c5b3d3 Remove pickle file 2022-09-01 02:42:06 -06:00
Steven Ray Anaya 7104d1bfca Change hippynn examples to load from .pt files 2022-08-16 02:56:53 -06:00
Steven Ray Anaya 7a76a6ee36 Implement python-side unified support, add example 2022-08-16 02:35:31 -06:00
Steven Ray Anaya 06285556c9 Move unified L-J initialization to definition 2022-08-16 02:34:15 -06:00
Steven Ray Anaya b97140a7f0 Use skin variable in neighbor command 2022-06-20 10:26:42 -06:00
Steven Ray Anaya d6c1517f0e Implement cutghost for ghostneighs 2022-06-20 10:05:12 -06:00
Steven Ray Anaya 081aa2629f Minor changes 2022-06-09 00:50:03 -06:00
Steven Ray Anaya c07d61d392 Progress towards supporting ghosts in neighbor list 2022-06-07 02:16:06 -06:00
Steven Ray Anaya 9a322b5a2a Update Al example script, add ghostneigh example 2022-05-20 11:09:59 -06:00
Steven Ray Anaya 2044a9ef97 Change neigh_modify every to 20 2022-05-20 11:09:01 -06:00
Steven Ray Anaya ac3fc35482 Update InP example scripts 2022-05-20 11:08:32 -06:00
Steven Ray Anaya 0382fc00c8 Update unified LJ pickle script 2022-05-13 15:33:50 -06:00
Steven Ray Anaya 99cd9d026b Fix thermo, run of unified LJ script 2022-05-13 14:49:30 -06:00
Steven Ray Anaya f909d7760d Remove deprecated LJ Aluminum example 2022-04-15 14:29:58 -06:00
Steven Ray Anaya ebbace403a Initial commit of mliap unified work 2022-04-15 14:22:46 -06:00
macstein ec0f47642a delete old log files 2021-06-14 11:44:05 -07:00
macstein 6a4420ba5c updated log files from the latested run 2021-06-14 11:40:45 -07:00
Axel Kohlmeyer 84d04752d3
update log files. make Si example (much) smaller 2021-06-13 17:40:00 -04:00
macstein e64ec4647a
Delete dump.myforce.3 2021-06-09 20:45:06 -07:00
macstein 06aa6b737e
Delete dump.myforce.2 2021-06-09 20:44:56 -07:00
macstein 399de7dbf8
Delete dump.myforce.1 2021-06-09 20:44:45 -07:00