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dc3efd17d2
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rename USER-MEAMC to MEAM and pair style meam/c to meam (keeping meam/c as an alias)
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2021-06-29 16:59:05 -04:00 |
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ddc596170e
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Merge pull request #2803 from akohlmey/collected-small-changes
Collected small changes
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2021-06-21 12:59:16 -04:00 |
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2624e3fd8f
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add unit test for pair style rann
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2021-06-20 22:14:06 -04:00 |
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a4c8650d2a
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plug memory leaks in USER-PACE
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2021-06-20 21:29:49 -04:00 |
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2ca0a4df98
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add unit test for MLIAP SO3 descriptor
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2021-06-13 17:45:00 -04:00 |
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9483db9581
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Merge branch 'prepare-clang-format' of github.com:akohlmey/lammps into prepare-clang-format
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2021-05-14 17:21:18 -04:00 |
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92c5951d6c
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Update to latest changes from upstream
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2021-05-11 17:49:03 -04:00 |
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18b066c034
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seems we can use a tighter epsilon on the revised pair styles bop/polymorphic
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2021-05-05 12:11:27 -04:00 |
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2a903f85de
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update unit test reference data
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2021-05-05 12:02:32 -04:00 |
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09684b776f
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Merge pull request #2750 from akohlmey/update-bop
Updated pair style bop
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2021-05-04 20:59:26 -04:00 |
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9137c579ba
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update bop unit tests
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2021-05-04 00:07:49 -04:00 |
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199e750eb1
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small tweaks to pass unit tests on FreeBSD
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2021-05-03 16:33:04 -04:00 |
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7ec8d025c8
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tweak epsilon to adjust for numeric noise when using pair_modify nofdotr
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2021-04-27 08:29:21 -04:00 |
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9e7d26351d
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tweak epsilon for GPU package tests
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2021-04-24 07:13:06 -04:00 |
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a438c2bc7b
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tweak unit test YAML epsilon values for GPU mixed precision tests to pass
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2021-04-23 05:43:03 -04:00 |
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9b59e901bc
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update reax/c tests. disable OpenMP tests as that code is broken.
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2021-04-21 09:54:59 -04:00 |
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d2008aa362
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add test for reaxff using coulomb tabulation
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2021-04-21 01:19:45 -04:00 |
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08f4c30051
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Merge branch 'master' into refactor-reaxff-parser
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2021-04-20 20:52:18 -04:00 |
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b014e8b94f
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revert standard reax/c test
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2021-04-20 17:15:52 -04:00 |
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c543815692
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small tweaks
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2021-04-20 15:28:42 -04:00 |
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daaebd55a6
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add QEQ parameter file
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2021-04-20 14:56:27 -04:00 |
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678e243430
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small update of unit test inputs
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2021-04-20 14:54:14 -04:00 |
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ae570c05d8
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we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
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2021-04-20 14:53:44 -04:00 |
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fec12020ac
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add unit tests for fix qeq/point and fix qeq/shielded
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2021-04-20 14:52:29 -04:00 |
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c46f1b5241
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modify tests for hybrid pair styles to include some pair_coeff none settings
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2021-04-19 08:51:53 -04:00 |
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f3eb577b3b
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update hybrid tests, enable test for hybrid with CPU neigh list and no multiples of the same style
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2021-04-19 01:14:25 -04:00 |
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9469cba081
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enable GPU unit test for pair style lj/charmm/coul/charmm
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2021-04-19 00:34:22 -04:00 |
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f1680b0fdd
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enable unit test runs on the GPU for tersoff and tersoff/zbl
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2021-04-18 20:43:48 -04:00 |
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0ca9f2e8a0
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Merge pull request #2699 from yury-lysogorskiy/feature/user-pace
USER-PACE pair_style integration into LAMMPS
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2021-04-12 17:05:40 -04:00 |
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d88cf587b2
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add pair style coul/cut/global and fix restart/data bugs in coul/cut
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2021-04-10 00:25:00 -04:00 |
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0628bb89ce
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Merge branch 'master' into pair-hybrid-scaled
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2021-04-09 22:21:16 -04:00 |
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73a33abb44
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add unit test for hybrid/scaled
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2021-04-09 00:32:06 -04:00 |
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74a3796418
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avoid ambiguous precedence through using parentheses. update unit test reference
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2021-04-08 09:29:18 -04:00 |
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8a233a5ec7
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add unit test reference data for USER-PACE
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2021-04-07 19:30:38 -04:00 |
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7b18bc1fec
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correctly handle r-RESPA for lj/class2 and lj/class2/gpu
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2021-04-07 14:26:27 -04:00 |
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9af086916b
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skip GPU tests for a couple more tabulated coulomb tests
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2021-04-07 14:11:25 -04:00 |
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932ea80b25
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update reference data for angle style cosine/periodic
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2021-04-06 18:39:37 -04:00 |
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190a689354
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Merge branch 'master' into gpu-unittest
# Conflicts:
# unittest/force-styles/test_pair_style.cpp
# unittest/force-styles/tests/angle-cosine_periodic.yaml
# unittest/force-styles/tests/mol-pair-born.yaml
# unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
# unittest/force-styles/tests/mol-pair-born_coul_long.yaml
# unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
# unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml
# unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
# unittest/force-styles/tests/mol-pair-morse.yaml
# unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml
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2021-04-06 14:45:06 -04:00 |
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698b9b9519
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relax epsilon some more
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2021-04-06 13:36:27 -04:00 |
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db400c91ae
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relax error a little bit to avoid failure on macos
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2021-04-06 11:37:59 -04:00 |
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c4f59764d4
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reformat pair_coeff section that got misformatted as string
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2021-04-02 15:28:09 -04:00 |
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c3eb52f46a
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add force tests for USER-YAFF pair styles
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2021-04-01 12:43:24 -04:00 |
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3668ce1374
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Merge branch 'master' into more-unittests
# Conflicts:
# unittest/testing/core.h
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2021-04-01 11:11:18 -04:00 |
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21c934d2cd
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Merge pull request #2682 from rbberger/python_unittests
Python package unit tests
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2021-04-01 10:11:26 -04:00 |
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ea808b8563
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Merge branch 'master' into more-unittests
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2021-03-29 15:27:26 -04:00 |
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cb25e4aa39
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Add nve respa testcase for python/move
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2021-03-25 20:34:25 -04:00 |
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28ac1fddc7
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add tests for fix adapt with pairwise and coulomb interactions
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2021-03-25 14:20:44 -04:00 |
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3c41c12dbc
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Add testcase for python/move
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2021-03-24 18:58:46 -04:00 |
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4fa5ce2dbc
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Remove unnecessary import
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2021-03-24 18:11:31 -04:00 |
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81e8676c7e
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Prepare python/move unittest
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2021-03-24 17:15:07 -04:00 |
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