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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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a910c08b57
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correct input
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2021-02-24 19:39:14 -05:00 |
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9fbec51ac6
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update reference data
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2021-02-24 19:34:39 -05:00 |
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bd7c37d539
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CHARMM dihedral styles require a matching pair style. add code for that.
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2021-02-24 19:34:15 -05:00 |
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cf9255a90d
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avoid problems testing dihedrals and impropers
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2021-02-24 18:37:58 -05:00 |
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d81ca27e96
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align tester sources with current state of other testers
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2021-02-24 17:31:09 -05:00 |
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c45658f1c7
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Merge branch 'master' into improper-tester
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2021-02-24 17:08:34 -05:00 |
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b75f046146
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update pair_coeff in lj/relres unit test to FG and CG atoms
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2021-02-09 09:47:32 -05:00 |
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23acba4184
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add simple pair style unit test input
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2021-02-09 08:42:47 -05:00 |
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065c4939ed
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relax some unit test epsilons, so the tests pass on MacOS
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2021-01-29 18:48:05 -05:00 |
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8260fbd344
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add unit test for wf/cut pair style
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2021-01-28 03:48:39 -05:00 |
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5e6411ea5a
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Merge pull request #2514 from oywg11/tersoff-shift
Add a shift option to most Tersoff potential variants
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2021-01-15 13:59:56 -05:00 |
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59ef2e17ea
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add eam/he pair style to distribution
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2021-01-13 22:24:44 -05:00 |
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412d1c1b72
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rebless unit test data for tersoff shift bugfix
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2021-01-11 04:21:23 -05:00 |
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6bdf427522
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add unit tests for tersoff pair styles used with shift keyword
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2021-01-04 23:13:38 -05:00 |
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4c1f449350
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Moved brownian dynamics files to be in USER-BROWNIAN package
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2020-12-19 17:42:47 +00:00 |
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384376bc51
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increase precision of lj/cubic constants and document how to compute them
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2020-12-18 22:33:56 -05:00 |
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181b18beeb
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tweak epsilon for better compiler compatibility
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2020-12-17 07:21:17 -05:00 |
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6671e7ba3c
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relax some more unittest thresholds to reduce failures with crappy compilers
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2020-12-15 20:37:14 -05:00 |
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dab4c7409a
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Changes for pull request 2511.
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2020-12-09 21:04:23 +00:00 |
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6b51bf104a
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Added unit test for fix bd/sphere.
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2020-12-08 14:52:28 +00:00 |
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302d024909
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Make reaxc test case less sensitive
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2020-11-30 17:03:10 -05:00 |
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bddbc516b5
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Merge branch 'master' into collected-small-changes
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2020-11-29 12:26:30 -05:00 |
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569a000e6b
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reformat unittest sources with clang-format
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2020-11-25 16:51:41 -05:00 |
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abdfcceab2
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Merge branch 'master' into bond_gaussian
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2020-11-25 15:50:54 -05:00 |
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af179f9901
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yaml file for angle gaussian
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2020-11-14 17:20:13 +01:00 |
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80d9b22105
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yaml file for bond gaussian
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2020-11-14 16:52:26 +01:00 |
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