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e3a892ccd7
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Start unittests for MPI load balancing
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2021-03-04 10:10:58 -05:00 |
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7b4034d07a
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reformat. compute/check some molecule properties
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2021-03-02 23:05:27 -05:00 |
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c44dbc567d
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tweak test for creating atoms and bond from a molecule file
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2021-03-02 22:41:09 -05:00 |
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6ab8de58bc
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add a few more tests
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2021-03-02 22:26:40 -05:00 |
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16631a0c18
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add tests for one file with two molecules and two files with one each
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2021-03-02 15:54:06 -05:00 |
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e3942a0d48
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update test to use stdio consistently
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2021-03-02 12:53:15 -05:00 |
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e4ce1de66b
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add "death tests" for no molecule file and molecule file w/o atoms
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2021-03-02 12:16:12 -05:00 |
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861ad834c6
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fix typo
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2021-03-02 11:22:43 -05:00 |
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01a32b67b0
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add minimal unit test program for molecule files
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2021-03-02 11:07:03 -05:00 |
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ca8b268ad5
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new convencience function for checking valid IDs (includes unit tests)
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2021-03-02 11:02:09 -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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1521c7a370
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Merge pull request #2625 from yafshar/kim_citation
Updating the kim citation report to lammps conventions
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2021-02-26 20:38:28 -05:00 |
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2ab9c34e52
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Merge pull request #2631 from rbberger/python_additions
Add LAMMPS output readers to Python package
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2021-02-26 20:27:52 -05:00 |
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e88c124da6
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add extra cases for query unit test
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2021-02-26 12:47:43 -06:00 |
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aea0ceac03
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Merge pull request #2632 from akohlmey/utils-regex-update
Add new utils::strfind() function and update mini-regex code
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2021-02-26 10:50:34 -05:00 |
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cfc86f7a2d
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add unit tests for new utils::strfind() function
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2021-02-25 23:05:48 -05:00 |
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f92089298d
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Fix bug in AvgChunkReader and add docs
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2021-02-25 16:56:19 -05:00 |
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69245cb294
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add unit tests for citeme class crc32 checks of unique citations
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2021-02-25 15:52:38 -05:00 |
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977ba9ff66
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Add LogFile and AvgChunkFile readers
Implements changes proposed in #144
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2021-02-25 15:32:53 -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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6ecbcc277b
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update death tests for removed commands
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2021-02-23 09:59:24 -05:00 |
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293ebad98f
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Merge branch 'master' into kim_commands
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2021-02-23 09:34:32 -05:00 |
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