2f6bf29adf
Fixup kokkos_omp test for dpd
2021-11-23 14:06:02 -05:00
b603346a0d
Skip kspace-pppm_ad test for kokkos_omp
2021-11-23 13:56:19 -05:00
51c627df76
Add SCOPED_TRACE for better test error messages
2021-11-23 12:22:01 -05:00
073b586eee
Add EXPECT_POSITIONS() and EXPECT_VELOCITIES() test utils
2021-11-23 12:21:27 -05:00
32a53a1ae3
Use EXPECT_FORCES() in more testers
2021-11-23 11:46:33 -05:00
615b7ceca2
Simplify EXPECT_FORCES() utility function
2021-11-23 10:59:40 -05:00
68360b9335
Add test utility method EXPECT_FORCES()
2021-11-22 16:27:18 -05:00
62b236a7cd
Use platform::path_join in unittest tree and remove redundant code
2021-11-22 15:34:23 -05:00
3d650a6bf7
Add test utility method EXPECT_STRESS()
2021-11-22 15:24:41 -05:00
bb127603ff
Use platform::unlink in unittests
2021-11-22 14:40:51 -05:00
780cf82bb0
First version of kokkos_omp test variant
2021-11-19 16:23:05 -05:00
2c8c33fb9a
add slow tag to about 60 tests that take about as much time as the 430 others
2021-11-19 15:59:19 -05:00
b55ea05f3b
Add some example tags for force style tests
2021-11-19 09:23:47 -05:00
4ac351eba6
Add tags to force-style tests
...
Adds an optional "tags" entry in the force style test YAML. This is a
comma-separated list of keywords, which are parsed by CMake and added as labels
for CTest. This allows more fine-grained filtering of tests. Any
newly-generated YAML file automatically adds the "generated" tag.
2021-11-19 09:23:31 -05:00
377b5b4ab3
Merge pull request #3020 from akohlmey/collected-small-changes
...
Collected small changes and fixes
2021-11-17 14:00:13 -05:00
aab4f71019
Merge branch 'develop' into multi-config-support
...
# Conflicts:
# unittest/force-styles/test_error_stats.cpp
2021-11-04 15:50:49 -04:00
2cd862e4a2
Update lebedeva potential file and docs based on email on mailing list
...
https://matsci.org/t/lammps-users-webpage-and-parameter-file-for-the-lebedeva-potential/39059
2021-11-04 15:24:41 -04:00
62fc7b6fa0
small tweaks to make replacing the CMakeLists.txt file work as expected
2021-11-03 14:44:16 -04:00
b95e12bb6c
add additional function argument where we can supply our own CMakeLists.txt file
2021-11-03 11:50:39 -04:00
eb3f928f31
tweak epsilon for portability with windows
2021-11-03 10:54:40 -04:00
1ad982aa85
improve portability of unit test code for windows compilers
2021-11-03 10:54:21 -04:00
6479116419
Merge branch 'develop' into multi-config-support
2021-11-02 16:39:12 -04:00
b6c610ada2
tweak epsilon for portability to MSVC compilers
2021-10-22 14:12:19 -04:00
7318aa49d8
set define for static linkage to avoid issues linking libyaml on windows
2021-10-22 12:12:20 -04:00
bd9ad288b9
recover compilation of test on windows
2021-10-22 09:13:07 -05:00
d7d1c84b35
only build a custom YAML lib, if not installed
2021-10-22 08:56:00 -04:00
ced96441ef
update hash after change in repo
2021-10-22 08:44:30 -04:00
b57c8bda51
build yaml library using custom CMakeLists.txt file
2021-10-21 23:39:56 -04:00
d8db9dd3ac
Merge branch 'develop' into multi-config-support
...
# Conflicts:
# cmake/Modules/GTest.cmake
2021-10-21 10:26:31 -04:00
85433e8bd1
use true/false instead of 1/0 detected and changed by clang-tidy
2021-10-20 12:41:02 -04:00
8cf030e476
small tweak for mixed precision GPU runs
2021-10-16 07:28:16 -04:00
6827f71f26
pppm kspace styles also require -DFFT_SINGLE when using GPUs in single precision
2021-10-15 20:23:07 -04:00
d857685e74
use emplace_back() instead of push_back()
2021-10-14 01:31:48 -04:00
cc416b97f0
Merge pull request #2990 from akohlmey/clang-tidy-refactor
...
First chunk of semi-automated refactoring using clang-tidy
2021-10-13 22:51:25 -04:00
56ce880b32
update force-style test data with corrected efield strength computation
2021-10-13 18:06:49 -04:00
165708adeb
use nullptr in unittest tree
2021-10-12 22:52:50 -04:00
e79930dfb9
add check to prohibit using fix efield component in periodic direction with reaxff
2021-10-11 16:48:38 -04:00
2290ade2f2
ensure that fix efield is initialized before accessing its data.
2021-10-11 15:06:24 -04:00
c8c3e8f661
use predefined constant and apply optimization for power function with integer argument
2021-10-09 11:27:35 -04:00
018e37a2e9
add unit tests for bond style fene/nm/split and pair style nm/cut/split
2021-10-09 11:06:18 -04:00
277f7a7e51
reduce electric field strength
2021-09-30 08:29:55 -04:00
05d2002db6
add test for using fix acks2/reaxff with fix efield
2021-09-30 07:04:46 -04:00
359aa1d805
Merge branch 'master' into acks2_release
2021-09-30 00:26:25 -04:00
cbc5a2933a
tweak epsilon
2021-09-21 15:44:42 -04:00
c9a8319a93
use more relealistic element ratio
2021-09-21 15:02:45 -04:00
0ddf63acc9
update ACKS2 unit test with potential parameters from example
2021-09-21 14:41:37 -04:00
fe64649e49
Merge branch 'master' into multi-config-support
2021-09-20 20:42:03 -04:00
3caa066c28
simplify/optimize code
2021-09-15 16:23:07 -04:00
b4acacf5cb
add minimal example and a unit test input
2021-09-14 16:40:42 -04:00
84c945f7fb
Use multi-config compatible way to integrate googletest for unit testing
2021-09-11 04:50:04 -04:00
