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74a9cfc110
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Merge pull request #3660 from Yi-FanLi/pimd_langevin
Add fix style pimd/langevin
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2023-06-06 21:31:28 -04:00 |
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bf8a4402ce
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update log files in the examples
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2023-06-04 10:17:21 +08:00 |
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63f3d183fe
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rename log files of examples
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2023-06-03 23:02:45 +08:00 |
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f507e30d36
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update input files of examples
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2023-06-03 22:52:45 +08:00 |
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250eac93dc
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fix bug in the reaxff HNS benchmark
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2023-06-03 07:34:39 +02:00 |
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59bdb136dc
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added qtotal keyword
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2023-05-31 14:50:55 +00:00 |
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2a799d45a9
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Merge pull request #3795 from jwillma2/develop
Adding carbon SNAP potential files and example
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2023-05-30 15:10:58 -04:00 |
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da7a348089
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simplify and shorten example, use symlinks, recreate logs
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2023-05-30 14:24:32 -04:00 |
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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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a701a5e6cc
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Merge branch 'akohlmey:develop' into develop
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2023-05-23 12:56:14 -04:00 |
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0510ce7372
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Carbon SNAP potential and example added
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2023-05-23 12:29:25 -04:00 |
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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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50858205f6
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refresh log files for fix ttm/mod example
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2023-05-18 11:43:54 -06:00 |
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bbff6c25b3
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add examples
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2023-05-18 22:01:19 +08:00 |
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39f61b6af3
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Merge branch 'develop' into pimd_langevin
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2023-05-17 17:30:49 -04:00 |
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dfc47a5501
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Fixing various errors, reorganizing status variable
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2023-05-12 23:33:02 -06:00 |
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0cd3bd190f
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Fixing various memory issues
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2023-04-26 12:14:40 -06:00 |
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e1df51969d
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Merge branch 'develop' into always-exceptions
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2023-04-25 09:08:21 -04:00 |
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74cf149aef
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Merge branch 'lammps:develop' into main
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2023-04-24 09:00:00 -06:00 |
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7c723b4852
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add support for a region keyword to fix edpd/source and fix tdpd/source
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2023-04-21 17:58:28 -04:00 |
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2cf690cc99
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fix typo
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2023-04-19 13:28:02 -04:00 |
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bc27e96d23
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Merge pull request #3737 from athomps/gcmc-region-triclinic
Updated fix gcmc log file contents with correct species counts
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2023-04-18 21:30:22 -04:00 |
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5547492d34
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Updated log file contents with species counts
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2023-04-18 14:03:04 -06:00 |
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baeed85468
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update CMake files
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2023-04-15 18:03:09 -04:00 |
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82e17c8aec
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add image outputs to both couple codes
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2023-04-14 12:11:09 -06:00 |
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32f9800943
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testing new version of coupling
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2023-04-14 11:00:59 -06:00 |
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7f35ecffcc
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more edits
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2023-04-13 12:55:38 -06:00 |
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b3c00f3edf
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modernize a couple examples/COUPLE apps
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2023-04-12 15:59:12 -06:00 |
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ff5b4e971d
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Merge pull request #3725 from akohlmey/collected-small-changes
Collected small changes and fixes
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2023-04-10 13:53:16 -04:00 |
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dd5763cd3a
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Fixing interation cutoff in gran wall/region, rerunning relevant examples
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2023-04-06 13:58:06 -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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44fc1c55f6
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Merge branch 'develop' into remove-fix-latte
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2023-03-29 14:43:45 -06:00 |
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f9edd3a539
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Merge pull request #3664 from hoba87/develop
simplify execution of mliap pytorch example
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2023-03-28 18:05:22 -04:00 |
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561f80ccc7
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add example for fix pimd/langevin with reduced units
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2023-03-27 22:21:38 -04:00 |
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47c2103930
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Merge pull request #3652 from athomps/gcmc-region-triclinic
Moved region check from constructor to init()
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2023-03-23 17:48:07 -04:00 |
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51e3db6a6d
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Updated LJ reference logfile because reported atom counts were mysteriously wrong
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2023-03-23 14:02:40 -06:00 |
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ed8b06a756
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Merge pull request #3628 from lammps/fix-mdi-qmmm
Add a fix mdi/qmmm command for running QMMM via MDI code coupling
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2023-03-23 12:33:00 -04:00 |
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667ba0febb
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update README files to have more conventional options and settings
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2023-03-22 20:42:54 -04:00 |
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