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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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737ef160d2
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one more file
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2023-03-22 13:47:07 -06:00 |
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5e85baf919
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update of quantum code repos and instructions and log files
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2023-03-22 13:46:20 -06:00 |
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1463e2c52b
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Merge branch 'develop' of https://github.com/lammps/lammps into pimd_langevin
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2023-03-22 13:44:53 -04:00 |
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375eb46450
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README edits
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2023-03-22 09:24:04 -06:00 |
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f94bea8d97
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correct fix pimd/langevin example file permission
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2023-03-21 09:22:37 -04:00 |
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7a38f49a21
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add lj example for fix pimd/langevin
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2023-03-20 14:10:09 -04:00 |
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a232915e71
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update example logs for changed granular pair style
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2023-03-16 22:37:58 -04:00 |
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4e221803b0
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Merge branch 'develop' into collected-small-changes
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2023-03-16 20:53:04 -04:00 |
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b41d826e0a
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Merge branch 'develop' into gran-temp
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2023-03-16 17:44:36 -04:00 |
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5c5e7b7e48
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update fix mscg example
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2023-03-16 08:39:23 -04:00 |
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c472821d67
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remove outdated MDI example folder
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2023-03-14 23:31:16 -04:00 |
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d459c3763d
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whitespace
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2023-03-14 13:53:04 -04:00 |
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c3dba53040
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update for more recent MDI and PySCF versions
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2023-03-14 13:52:56 -04:00 |
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04dfda9952
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update MDI LAMMPS-on-LAMMPS examples
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2023-03-14 12:00:20 -04:00 |
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d8d1235773
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update MDI library version to 1.4.16
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2023-03-14 11:59:19 -04:00 |
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2d8936068e
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Merge pull request #3679 from ndtrung81/dielectric-bugfixes
Dielectric package doc update and bugfix
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2023-03-13 18:27:50 -04:00 |
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6cb45a5e0f
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update minimal MDI test/demo for current code
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2023-03-12 17:08:17 -04:00 |
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1887495434
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Merge branch 'develop' into fix-mdi-qmmm
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2023-03-12 00:53:40 -05:00 |
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