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b23c586236
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mliap ace docs and example logs
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2024-03-11 13:34:29 -06:00 |
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f19d9a9f4e
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ACE mliap examples
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2024-02-14 16:18:56 -07:00 |
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e5fbd15b9d
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ACE mliap examples and virial support
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2024-02-14 15:06:01 -07:00 |
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8a53542dd1
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updated examples
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2024-01-16 11:59:25 -07:00 |
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68f770dee9
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ACE mliap initial commit
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2024-01-16 11:31:53 -07:00 |
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8c7493d02a
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Fix more broken examples
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2023-10-16 15:11:37 -06:00 |
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ad1400ac71
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Fix broken example
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2023-10-16 12:33:21 -06:00 |
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16751b06b3
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Add os env vars to allow more MPI procs
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2023-05-26 12:52:51 -06:00 |
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2e68930f2a
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Format readme
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2023-05-26 11:21:13 -06:00 |
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87850f31ca
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Add Kokkos instructions
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2023-05-26 11:18:37 -06:00 |
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49b2c299a7
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Add Kokkos example
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2023-05-26 10:48:58 -06:00 |
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b7146c900f
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Add instructions
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2023-05-25 18:58:56 -06:00 |
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4174116014
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Fix 1/2 factor in energy
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2023-05-25 16:02:45 -06:00 |
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3012426bd5
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send eij to LAMMPS
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2023-05-25 17:49:02 -04:00 |
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1fd34ffac6
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Update
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2023-05-25 14:49:38 -06:00 |
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35a55068d7
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Add input padded rij from LAMMPS Cython side
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2023-05-25 01:35:08 -06:00 |
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29ba0e3f18
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Update MLIAP JAX example to use jax.grad
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2023-05-24 18:15:56 -07:00 |
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b2e5f93d49
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Use jax functions
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2023-05-24 13:08:10 -06:00 |
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d66504be81
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Properly decorate energy/force compute
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2023-05-24 11:39:05 -06:00 |
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28c9c274be
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Copy MLIAPUnified LJ example
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2023-05-20 14:08:20 -06:00 |
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6977f71eb0
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Initial example
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2023-05-20 13:53:22 -06:00 |
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4c403e5b71
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close and finalize LAMMPS instance in MLIAP example python scripts
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2023-04-06 12:58:30 -04:00 |
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64d5317d19
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hint to generate needed file for mliap pytorch example
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2023-02-28 10:07:46 +01:00 |
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d47acfc0c4
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Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy and a simple example is provided
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2022-12-28 07:01:47 +01:00 |
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1dc3c8fc26
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remove hippynn examples
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2022-09-26 19:56:00 -04:00 |
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0ed0d757ec
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refactor unified LJ example input to embed the python code into the input
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2022-09-24 21:08:43 -04:00 |
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46820a90c5
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modernize and improve error message handling
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2022-09-24 04:12:54 -04:00 |
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f1756eeeee
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update unified LJ Ar example to include creating the pickle in the input
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2022-09-24 03:33:19 -04:00 |
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a3326841ad
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Add MLIAP NumPy Ta06A example
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2022-09-23 17:01:59 -06:00 |
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9eee1bbb5f
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Fix MLIAP Unified LJ example logs
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2022-09-23 16:04:15 -06:00 |
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43aabc7985
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Update comments and documentation
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2022-09-22 18:29:45 -06:00 |
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43998570d1
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Remove optional toggle from pair style commands
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2022-09-16 14:10:58 -06:00 |
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1655aba5f3
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Add masses back and change pickle paths
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2022-09-16 14:08:19 -06:00 |
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35c4b791f8
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Add MLIAP Unified LJ example logs
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2022-09-16 02:53:42 -06:00 |
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a17e3e2350
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Add init parameters to Unified LJ example
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2022-09-01 02:43:16 -06:00 |
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44f97c916e
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Change ghostneigh pairstyle to toggle
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2022-09-01 02:42:35 -06:00 |
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7867c5b3d3
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Remove pickle file
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2022-09-01 02:42:06 -06:00 |
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7104d1bfca
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Change hippynn examples to load from .pt files
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2022-08-16 02:56:53 -06:00 |
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7a76a6ee36
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Implement python-side unified support, add example
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2022-08-16 02:35:31 -06:00 |
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06285556c9
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Move unified L-J initialization to definition
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2022-08-16 02:34:15 -06:00 |
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b97140a7f0
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Use skin variable in neighbor command
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2022-06-20 10:26:42 -06:00 |
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d6c1517f0e
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Implement cutghost for ghostneighs
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2022-06-20 10:05:12 -06:00 |
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081aa2629f
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Minor changes
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2022-06-09 00:50:03 -06:00 |
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c07d61d392
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Progress towards supporting ghosts in neighbor list
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2022-06-07 02:16:06 -06:00 |
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9a322b5a2a
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Update Al example script, add ghostneigh example
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2022-05-20 11:09:59 -06:00 |
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2044a9ef97
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Change neigh_modify every to 20
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2022-05-20 11:09:01 -06:00 |
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ac3fc35482
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Update InP example scripts
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2022-05-20 11:08:32 -06:00 |
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0382fc00c8
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Update unified LJ pickle script
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2022-05-13 15:33:50 -06:00 |
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99cd9d026b
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Fix thermo, run of unified LJ script
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2022-05-13 14:49:30 -06:00 |
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f909d7760d
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Remove deprecated LJ Aluminum example
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2022-04-15 14:29:58 -06:00 |
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