e75312ddf6
Update ROCm containers to v4.5.0
2021-12-01 13:24:07 -05:00
ff919af3ef
Update container bundled PLUMED to v2.7.3
2021-12-01 11:39:05 -05:00
4d4c04dd7c
include support for building with plumed 2.7.3 and 2.6.5
2021-12-01 10:56:23 -05:00
e0770a2ac0
Add Ubuntu 20.04 OneAPI container definition
2021-12-01 10:41:01 -05:00
3bc36070a9
fix the invoking issue
2021-12-01 04:56:46 +02:00
8589ecd6c1
Merge pull request #3019 from stanmoore1/kk_update_3.5.0
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Update Kokkos library in LAMMPS to v3.5.0
2021-11-30 16:58:38 -05:00
b3d7904120
Update docs
2021-11-30 11:12:30 -07:00
420c1097a9
Update Kokkos CMake file
2021-11-30 11:02:11 -07:00
b2410ee70b
Update Kokkos library in LAMMPS to v3.5.0
2021-11-30 10:57:43 -07:00
c0b827e006
Merge branch 'kk_update_3.5.0' of github.com:stanmoore1/lammps into kk_update_3.5.0
2021-11-30 10:52:51 -07:00
b61fc38711
Merge branch 'develop' of github.com:lammps/lammps into kk_update_3.5.0
2021-11-30 10:52:21 -07:00
4a05628938
bug fixes from Doug Spearot
2021-11-30 08:22:38 -07:00
8556b71949
derived class of sw
2021-11-30 10:14:20 +02:00
f1c52ddb5c
make documentation of a few pair styles more consistent with the rest
2021-11-29 15:57:11 -05:00
597054edf3
A modification to SW potential
2021-11-29 16:08:32 +02:00
ddf97fa8fc
tweak error messages
2021-11-24 15:34:43 -05:00
2a68c6edba
add (global) restart support to fix charge/regulation
2021-11-24 15:34:30 -05:00
ae0f4dcfc1
generate atom tags for newly created atoms, if tags are enabled. triclinic support.
2021-11-24 15:33:32 -05:00
4d19895a88
Merge branch 'master' into delete-atoms-porosity-group
2021-11-23 16:05:02 -07:00
2c5441257e
Disable tersoff with shift flag tests for kokkos_omp
2021-11-23 15:03:48 -05:00
9517467113
Add missing KOKKOS suffix in PairTersoffZBLKokkos
2021-11-23 14:56:35 -05:00
0b87039fbb
Skip MolPairStyle:hybrid-scaled test for kokkos_omp
2021-11-23 14:28:59 -05:00
2f6bf29adf
Fixup kokkos_omp test for dpd
2021-11-23 14:06:02 -05:00
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
1a4511bb8d
Merge pull request #3034 from akohlmey/mixing-info
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Provide information about pair_coeff mixing and improve hybrid docs
2021-11-22 16:22:24 -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
ef2e51b344
whitespace fixes
2021-11-22 14:58:41 -05:00
6b605e932b
Merge branch 'develop' into mixing-info
2021-11-22 14:58:19 -05:00
a83329a1a7
Merge pull request #3032 from GenieTim/compute-pair-distance-vector
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Add dx, dy and dz computes to compute bond/local and property/local
2021-11-22 14:50:15 -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
0931da9cad
Cleaned up comments in fix_gpu.cpp
2021-11-20 08:38:13 -06:00
a06c4767a0
Merge branch 'upstream' into gpu-newton-pair-on
2021-11-20 08:30:39 -06:00
f135d8bb4e
Fix issue where direction correction in compute bond/local might not have been correct
2021-11-20 14:34:24 +01:00
a354a763bb
Fix output capture mismatch
2021-11-19 17:14:52 -05:00
79feba1a25
try fix host fused
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Change-Id: If54da165cf0488be39e9c4971bff3edf39d5b067
2021-11-19 17:09:26 -05:00
dcb32dc9f5
Fix no return warnings
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Change-Id: I2ae537d5bfd5258b87bee372896e3ffd030772ab
2021-11-19 16:39:21 -05:00
9eea03aeb7
fix device fused QEQ
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Change-Id: I7ed12d55ca838f9b60cc1292f127067050e8c88b
2021-11-19 16:39:17 -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
f8a94a4f10
Minor fixes to align w.r.t upstream
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Change-Id: I4d8bbfe286c986f5bc603041b04f272b3f537476
2021-11-19 15:58:25 -05:00
00cbb633bf
Implement host MPI for fused QEQ
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Change-Id: I3278a72878fb7cdb64a059aaf025c039dc0d71e5
2021-11-19 15:41:37 -05:00
