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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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