d365cc7dfc
Add missing destroy_kokkos() calls in pair_lj_gromacs_kokkos.cpp
2021-11-23 13:57:53 -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
946fd6fb55
Update CMake utility function get_lammps_version()
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With the introduction of LAMMPS_UPDATE, version.h is no longer a single line
file. With this change the CMake utility will only process the LAMMPS_VERSION
line. Fixes issue #3038
2021-11-23 10:46:22 -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
a6ccdd72ec
Move platform::rmdir docstring to right location
2021-11-22 11:49:09 -05:00
a354a763bb
Fix output capture mismatch
2021-11-19 17:14:52 -05:00
780cf82bb0
First version of kokkos_omp test variant
2021-11-19 16:23:05 -05:00
229ce0a61b
Merge pull request #3027 from yihengwuKP/fix-reorder-remd
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Fix the indent and ot bugs in reorder_remd_traj.py
2021-11-17 14:11:12 -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
ef30e3bd35
clarifications and corrections for the discussion of the main git branches
2021-11-17 06:58:44 -05:00
2b480f87f1
fix segfault when using atom style smd as part of a hybrid style
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also remove redundant for clearing
2021-11-16 21:48:33 -05:00
d576b69dbc
plug memory leaks
2021-11-16 21:41:08 -05:00
d0a4c4467f
replace replicated functionality with shared code in base class
2021-11-16 13:53:52 -05:00
ed8c86d248
correct uninitialized data access bug due to shadowing of a base class member
2021-11-16 10:46:09 -05:00
1c1cd60baf
Fix the indent and ot bugs in reorder_remd_traj.py
2021-11-15 18:21:17 -06:00
25db8a21bc
account for increased floating point errors when summing numbers to zero
2021-11-07 08:29:16 -05:00
ac6654cf0c
skip MPI tests if they would be oversubscribing the available processors
2021-11-07 08:28:16 -05:00
16c50b3873
whitespace
2021-11-07 08:27:25 -05:00
7c5640c1c9
we may call ->set_molecule() only in MOLECULE mode
2021-11-05 16:27:58 -04:00
49258e9301
add missing assignment
2021-11-05 16:19:19 -04:00
d1403c62c8
update restrictions note for dump_modify
2021-11-05 10:56:54 -04:00
a4ceda9706
Merge pull request #2940 from akohlmey/multi-config-support
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Support multi-config builds with CMake
2021-11-04 15:21:58 -07:00
b3c5f6a4fd
whitespace
2021-11-04 16:48:29 -04:00
935c17f02e
Document multi-configuration build support in CMake
2021-11-04 16:32:21 -04:00
1a940e052e
add support for and apply clang-format to lammps-shell code
2021-11-04 15:55:28 -04:00
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
8e89c7c654
correct unit description of eta_n0 parameters. fixes #3016
2021-11-04 15:24:41 -04:00
825945f783
mention that dump sorting is limited to less than 2 billion atoms
2021-11-04 15:24:41 -04:00
461a7afc22
remove PYTHON from "most" cmake preset.
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The PYTHON package cannot be compiled without the python development
support being installed, so it must not be in the "most" preset
2021-11-04 15:24:41 -04:00
3ec3085f39
Merge pull request #3017 from akohlmey/portability-improvements
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Portability improvements
2021-11-04 12:21:11 -07:00
7c80911f66
whitespace
2021-11-03 15:23:29 -04:00
439f997a10
skip test for file not readable due to permissions on windows
2021-11-03 14:54:38 -04:00
62fc7b6fa0
small tweaks to make replacing the CMakeLists.txt file work as expected
2021-11-03 14:44:16 -04:00
37dfc9e141
simplify by not trying to use fetchcontent but do all steps manually
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as it turns out, fetchcontent is calling external_project internally at
some point which to avoid is why this function was started in the first place
2021-11-03 14:43:18 -04:00
b7bf60ea53
use the portable platform::unlink() instead of unlink()
2021-11-03 14:26:50 -04:00
35ff47411b
Merge branch 'multi-config-support' of github.com:akohlmey/lammps into multi-config-support
2021-11-03 12:35:40 -04:00
7f0b2334a5
update plugin loader test
2021-11-03 11:52:32 -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
50f39cd752
implement and use a platform neutral abstraction of unsetenv(3)
2021-11-03 10:53:45 -04:00
a9c6f943e1
correct test comparisons
2021-11-02 23:07:44 -04:00
