db4e69bf38
further simplification by making STUBS an interface and alias to MPI::MPI_CXX
2022-01-28 01:00:37 -05:00
62ff23abe7
simplify building serial executables by incorporating the STUBS/mpi.o object in LAMMPS library
2022-01-27 15:59:48 -05:00
1e7969c7b9
add new pair styles harmonic/cut and harmonic/cut/omp
2022-01-15 19:34:47 -05:00
ecc0205436
reset force test references for Class2 angle styles
2021-12-21 11:28:26 -05:00
fa8e2ccee8
Merge pull request #2958 from jddietz/nm_split_styles
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nm split styles
2021-12-10 13:42:31 -05:00
e1e46b5322
Merge pull request #3033 from rbberger/unittest_tags
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Add tags to force-style unit tests
2021-12-09 18:11:08 -05:00
0d44c56ccc
use comma consistently
2021-12-09 15:50:57 -05:00
7d48324f51
tweak force test settings
2021-12-09 15:48:24 -05:00
021f6832d5
adjust epsilon for -std=c++14 and add more unstable tags
2021-12-07 17:11:29 -05:00
ac57c44552
update unit test for renamed bond style
2021-12-06 16:35:20 -05:00
085de6f857
update test and add test using maxdelcs keyword with non-default values
2021-12-03 17:16:46 -05:00
71edaca36c
update unit test reference
2021-12-03 14:20:23 -05:00
2d6e4d4d79
Merge branch 'develop' into nm_split_styles
2021-12-03 14:18:07 -05:00
7651be3e02
add force style test
2021-12-02 12:20:33 -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
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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
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Collected small changes and fixes
2021-11-17 14:00:13 -05:00
aab4f71019
Merge branch 'develop' into multi-config-support
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# 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
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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
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# 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
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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
