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a42c68892f
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address memory leak and C versus C++ programming issues in pair style polymorphic
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2020-06-18 13:09:58 -04:00 |
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bfe42e3fbe
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make sure delete gc[n] is safe
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2020-06-18 12:40:08 -04:00 |
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5e597e551b
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avoid false positive
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2020-06-18 12:39:40 -04:00 |
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786473a189
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allow sanitizers also be active for force style test codes
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2020-06-18 12:39:23 -04:00 |
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8816d7fe3e
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plug small memory leak in pair style eam/cd
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2020-06-18 11:52:33 -04:00 |
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b866ea68f6
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make sanitizers an explicit cmake option (again) so we can set the flags properly
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2020-06-18 11:46:42 -04:00 |
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b0842a3fea
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tell GNU gcc to not try to optimize the atom style tester tool
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2020-06-18 11:45:56 -04:00 |
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41995b4665
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avoid false positives about memory leaks in force tester tools
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2020-06-18 11:45:26 -04:00 |
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77f6fecc86
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Merge pull request #1971 from charlessievers/chem_snap
Chemical specificity for SNAP
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2020-06-18 10:11:15 -04:00 |
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547137f737
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remove unused code
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2020-06-17 23:48:09 -04:00 |
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d6ca98cb44
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don't validate compiler flags provided with CMAKE_TUNE_FLAGS anymore
closes #2084
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2020-06-17 23:47:55 -04:00 |
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a221f13308
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Whitespace tweak
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2020-06-17 21:35:04 -06:00 |
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27912754c4
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Merge branch 'master' into collected-small-changes
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2020-06-17 21:18:29 -04:00 |
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753eb9b76d
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add tests for atom style charge
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2020-06-17 21:17:42 -04:00 |
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586c81b1be
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Merge pull request #2163 from rbberger/more-whitespace
Coding Standard tool updates
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2020-06-17 21:07:01 -04:00 |
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a200756d7b
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remove a bunch of redundant tests and add checking for restarts and consecutive atom ids
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2020-06-17 20:40:04 -04:00 |
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5bb9700124
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ensure that a LAMMPS instance could be created and the eim pair style is available
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2020-06-17 18:12:12 -04:00 |
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afe874ac5b
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add test for using write_data/read_data for atom style atomic
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2020-06-17 18:11:45 -04:00 |
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f75b8e1688
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Fix Makefile for GPU ROCm 3.5 backend
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2020-06-18 00:33:46 +03:00 |
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d3baa414d2
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Fix cmake for GPU ROCm 3.5 backend
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2020-06-17 23:33:16 +03:00 |
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a7967f8b3f
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Merge remote-tracking branch 'origin/master'
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2020-06-17 23:31:06 +03:00 |
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8a93c84e74
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make formatting consistent with lj/cut
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2020-06-17 15:03:36 -04:00 |
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2d52a09d08
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patch the source code to the ScaFaCoS lib with a proper fix instead of working around it with compiler flags
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2020-06-17 13:01:29 -04:00 |
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27f1ce71fd
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now also check all 'xxx_flag' variables
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2020-06-17 07:42:50 -04:00 |
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34e46cc336
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add workaround to USER-SCAFACOS package CMake script for linker error in FMM with GNU gcc 10.0
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2020-06-17 07:41:00 -04:00 |
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73c7ed1e9c
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start test for atom style charge
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2020-06-17 01:42:41 -04:00 |
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e88bb9dd59
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call MPI_Finalize() so we don't have spurious memory leaks from MPI reported by valgrind
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2020-06-17 01:42:17 -04:00 |
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39b61fbdbe
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add exit() to one() functions since compilers may not recognize that MPI_Abort() does not return.
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2020-06-17 01:30:41 -04:00 |
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61ace42e72
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check status of all per-atom fields
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2020-06-17 01:25:56 -04:00 |
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d990c1e7c0
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simplify through using {fmt}
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2020-06-17 01:25:22 -04:00 |
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32c1dcf44f
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improve match for "id" first checks
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2020-06-17 01:25:06 -04:00 |
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db469b5cfd
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plug memory leak in AtomVec classes
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2020-06-17 01:24:36 -04:00 |
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49af2c25ec
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add tester for atom styles
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2020-06-17 00:11:18 -04:00 |
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b97cd78e80
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change input and log files for new example to give consistent results in serial and parallel.
the remaining files and logs are updated in PR #2162
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2020-06-16 21:11:34 -04:00 |
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1883788725
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update SNAP package inputs and reference logs to give consistent results in serial and parallel
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2020-06-16 20:59:58 -04:00 |
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47b589bdc6
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add [[ noreturn ]] attributes to functions in the Error class that do not return
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2020-06-16 18:30:04 -04:00 |
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a2f78e7cda
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Updated whitespace, implemented low hanging performance boosts
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2020-06-16 15:00:35 -07:00 |
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d8fbb5a16b
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Merge branch 'commands-tests' into collected-small-changes
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2020-06-16 16:39:33 -04:00 |
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73a7fb53ff
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add infrastructure and first example for testing standalone LAMMPS input commands
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2020-06-16 12:52:35 -04:00 |
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9d74984144
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Fix whitespace
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2020-06-16 07:20:09 -04:00 |
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95e79b2347
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Keep file permissions while fixing whitespace issues
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2020-06-16 07:19:19 -04:00 |
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943d252403
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Change regex to detect more whitespace errors
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2020-06-16 07:11:31 -04:00 |
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036b2bd82c
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Add non-zero exit code on whitespace check failure
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2020-06-16 07:06:37 -04:00 |
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61235308f1
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Add non-zero exit code on permission check failure
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2020-06-16 07:05:15 -04:00 |
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093c285475
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use GMock initializer instead of GTest
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2020-06-16 06:37:35 -04:00 |
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436c7615e0
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set metal units and add option to do verbose execution to EIM potential tester
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2020-06-16 06:37:09 -04:00 |
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37a0999826
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add units metadata check to legacy potential file reading method
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2020-06-16 06:36:26 -04:00 |
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b5a809413e
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set units for potential file reader tests. allow verbose execution.
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2020-06-16 06:19:31 -04:00 |
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30d9ffba25
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add "UNITS:" tag to new potential files
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2020-06-16 05:13:41 -04:00 |
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ae435536f3
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use index style variables instead of equal style variable to allow overriding them
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2020-06-16 05:13:16 -04:00 |
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