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fcf30f4c58
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modernize example for dumping ellipsoid info to visualize with OVITO
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2023-07-06 09:16:58 -04:00 |
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146245e6ae
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Merge pull request #3834 from lammps/mdi-wrapper-tweak
Make QM wrappers more MDI-compatible with QM energy
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2023-07-06 03:31:20 -04:00 |
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71b48253e8
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remove special case CMake code for versions before 3.16
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2023-06-30 23:15:37 -04:00 |
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378ef4b23e
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require CMake version 3.16
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2023-06-30 22:59:41 -04:00 |
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c1213c5222
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use dynamic/dof and extra/dof consistently. remove compatibility note in docs.
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2023-06-30 16:27:07 -04:00 |
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83528f02e8
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whitespace
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2023-06-29 22:10:31 -04:00 |
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46a9f0a08c
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change QM Python wrappers to use ENERGY instead of PE as MDI command
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2023-06-26 11:08:04 -07:00 |
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fc365d3d5f
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Merge branch 'develop' into always-exceptions
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2023-06-22 10:53:36 -04:00 |
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af3d971023
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allow longer argument strings to avoid failues with unit tests
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2023-06-19 18:49:43 -04:00 |
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753a0bd386
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remove obsolete Fortran interfaces from examples/COUPLE folder
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2023-06-17 18:31:11 -04:00 |
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77898e4a86
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update log files for fix widom
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2023-06-14 18:28:51 -04:00 |
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57f82924f5
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Merge branch 'develop' into collected_small_changes
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2023-06-14 18:24:18 -04:00 |
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4faebaf4ed
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add log files for fix pimd/langevin
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2023-06-14 14:53:06 -04:00 |
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82f664acd4
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update log files for BODY package styles
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2023-06-14 14:43:29 -04:00 |
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62b388b48f
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consolidate LAMMPS data type constants and enums and use the same names
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2023-06-10 19:23:11 -04:00 |
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54286ce4dd
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Merge pull request #3781 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2023-06-08 22:03:23 -04:00 |
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ce38bb988d
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add lammps_last_thermo support to swig, plugin and fortran interface
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2023-06-08 19:12:59 -04:00 |
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b7afe412dc
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Updating SDPD examples
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2023-06-07 13:08:46 -06:00 |
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73693ca25b
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Merge pull request #3787 from oywg11/ilp-water-graphene
Registry-Dependent Potential for Interfaces of Water with Graphene
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2023-06-07 11:48:43 -04:00 |
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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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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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