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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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e0aec1b5d9
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remove obsoleted comment
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2021-04-01 09:39:17 -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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51946205ce
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add YAML files for MLIAP nn and quadratic snap model input
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2021-03-24 12:26:07 -04:00 |
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487c55edf0
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simplify and apply clang-format
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2021-03-24 11:24:55 -04:00 |
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875327117b
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add unit test for dihedral styles table and table/cut
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2021-03-23 08:07:35 -04:00 |
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56121a524c
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correct equilibrium angle computation for angle style cosine/periodic if b < 0
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2021-03-22 16:26:50 -04:00 |
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154b8cb401
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remove dead code
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2021-03-19 11:42:09 -04:00 |
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232611c184
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Merge branch 'master' into gpu-unittest
# Conflicts:
# unittest/force-styles/tests/atomic-pair-reax_c.yaml
# unittest/force-styles/tests/improper-cvff.yaml
# unittest/force-styles/tests/improper-harmonic.yaml
# unittest/force-styles/tests/improper-hybrid.yaml
# unittest/force-styles/tests/mol-pair-lj_cubic.yaml
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2021-03-17 08:50:26 -04:00 |
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ad878bbf73
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tweak epsilon
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2021-03-14 05:44:39 -04:00 |
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a1b26fdfc4
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small unit test epsion tweaks for impropers
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2021-03-13 20:48:34 -05:00 |
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f17ac30875
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Merge pull request #2590 from markc242/relres-update
New pair style lj/relres
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2021-03-08 19:53:03 -05:00 |
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299cc08232
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Merge branch 'master' into gpu-unittest
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2021-03-01 23:01:41 -05:00 |
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cf5614e7d7
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change precision handling so we can on the GPU also run with mixed and single precision
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2021-03-01 22:44:24 -05:00 |
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92dd89f9e6
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skip a few more tests that crash with the GPU package (/w OpenCL)
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2021-03-01 22:41:13 -05:00 |
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7b49b39a93
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fix typo
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2021-03-01 22:28:23 -05:00 |
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6c7de1cbd0
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no support for pppm on GPU (yet) with nozforce or triclinic cell
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2021-03-01 22:14:35 -05:00 |
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e02ad44b8b
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GPU package does not support tabulated long-range coulomb
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2021-03-01 22:05:47 -05:00 |
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fb57d86364
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dpd and dpd/tsat may only run with 1 thread due to use of per-thread pRNG
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2021-03-01 21:45:36 -05:00 |
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6fa3e6d23e
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remove hardcoded checks for incompatible styles. use skip_tests keyword instead
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2021-03-01 21:44:41 -05:00 |
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5629947d89
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add skip test entries for tests failing to run for GPU or USER-INTEL
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2021-03-01 21:43:38 -05:00 |
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205b45423c
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combine repetitive code into convenience function
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2021-03-01 20:07:19 -05:00 |
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74713be4a2
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add new key to YAML files: skip_tests
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2021-03-01 19:27:11 -05:00 |
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5407d2968a
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update unit test reference
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2021-02-28 23:33:05 -05:00 |
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e75f1f2f82
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Merge branch 'master' into relres-update
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2021-02-28 23:20:44 -05:00 |
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30d15b9b22
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test for extract parameters in unit tests
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2021-02-28 11:59:17 -05:00 |
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dfeee1f19b
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run neighbor list on CPU for hybrid pair styles
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2021-02-27 15:42:32 -05:00 |
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121774dde3
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adjust epsilon for one test
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2021-02-27 10:58:04 -05:00 |
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a6f32e472d
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add explanation why we set pair_modify table only in the lammps_init()
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2021-02-27 10:39:03 -05:00 |
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f797d9cb2e
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must always set pair_modify table (and table/disp) explicitly for long-range styles
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2021-02-27 10:36:38 -05:00 |
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981ed01983
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recreate all yaml files with updated timestamps
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2021-02-26 23:16:51 -05:00 |
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19311d408d
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use utils::trim() to remove extra whitespace from ctime() output.
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2021-02-26 23:10:43 -05:00 |
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fff215b48f
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Merge branch 'master' into gpu-unittest
# Conflicts:
# 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_wolf.yaml
# unittest/force-styles/tests/mol-pair-buck.yaml
# unittest/force-styles/tests/mol-pair-buck_coul_long.yaml
# unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml
# unittest/force-styles/tests/mol-pair-lj_cubic.yaml
# unittest/force-styles/tests/mol-pair-morse.yaml
# unittest/force-styles/tests/mol-pair-tip4p_cut.yaml
# unittest/force-styles/tests/mol-pair-zbl.yaml
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2021-02-26 22:47:11 -05:00 |
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03559dfe21
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add tests for dihedral and improper style hybrid
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2021-02-24 20:51:05 -05:00 |
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a0a865643e
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add missing coefficiencts to data file. no more need to set afterwards
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2021-02-24 20:42:25 -05:00 |
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2d1dcc95a6
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update refrence data for impropers
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2021-02-24 19:49:42 -05:00 |
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