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25718 Commits

Author SHA1 Message Date
Axel Kohlmeyer 190a689354
Merge branch 'master' into gpu-unittest 
# Conflicts:
#	unittest/force-styles/test_pair_style.cpp
#	unittest/force-styles/tests/angle-cosine_periodic.yaml
#	unittest/force-styles/tests/mol-pair-born.yaml
#	unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
#	unittest/force-styles/tests/mol-pair-born_coul_long.yaml
#	unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
#	unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml
#	unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
#	unittest/force-styles/tests/mol-pair-morse.yaml
#	unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml
 2021-04-06 14:45:06 -04:00
Axel Kohlmeyer 00e4bdb2b7
Merge pull request #2692 from arghdos/master 
Porting to new default platform for AMD/HIP in ROCm 4.1
 2021-04-06 14:39:30 -04:00
Axel Kohlmeyer 0b4d3588b5
Merge pull request #2695 from akohlmey/collected-small-changes 
Collected small changes and fixes
 2021-04-06 14:12:51 -04:00
Axel Kohlmeyer e332382dea
Merge pull request #2696 from rbberger/offline_builds 
CMake: Improve support for offline builds
 2021-04-06 13:52:11 -04:00
Axel Kohlmeyer 698b9b9519
relax epsilon some more 2021-04-06 13:36:27 -04:00
Axel Kohlmeyer e01e0298cb
fix uninitialized data access after restart bug in USER-YAFF pair styles 
also fix some source formatting issues
 2021-04-06 13:32:42 -04:00
Axel Kohlmeyer db400c91ae
relax error a little bit to avoid failure on macos 2021-04-06 11:37:59 -04:00
Axel Kohlmeyer d346c53914
silence compiler warnings about formats 2021-04-06 11:28:19 -04:00
Axel Kohlmeyer 11d62b71c3
use clang preset when compiling on MacOS 2021-04-06 11:11:01 -04:00
Richard Berger 94068cc4c7
Add missing GTEST_MD5 2021-04-05 16:17:41 -04:00
Axel Kohlmeyer 7e57d6a334
add tests for "rerun" 2021-04-05 16:01:27 -04:00
Axel Kohlmeyer fc6e10921d
add post yes/no keyword to rerun commmand (with default to no) 2021-04-05 15:38:59 -04:00
Richard Berger cbd439692e
Update cmake/Modules/Packages/KIM.cmake 2021-04-05 15:36:14 -04:00
Richard Berger d4550dbb4b
Update cmake/Modules/Packages/USER-SMD.cmake 2021-04-05 15:32:18 -04:00
Richard Berger 2509190dae
Update cmake/Modules/YAML.cmake 2021-04-05 15:29:33 -04:00
Richard Berger 88b9e99707
Update cmake/Modules/Packages/GPU.cmake 2021-04-05 15:26:58 -04:00
Richard Berger b718903efc
Update cmake/Modules/Packages/USER-PLUMED.cmake 2021-04-05 15:10:01 -04:00
Richard Berger 8ccc19bb2a
Update cmake/Modules/Packages/LATTE.cmake 2021-04-05 15:05:48 -04:00
Richard Berger 0277883fb2
Update cmake/Modules/Packages/USER-SCAFACOS.cmake 2021-04-05 15:05:48 -04:00
Richard Berger 725332614a
Update cmake/Modules/Packages/MSCG.cmake 2021-04-05 15:05:47 -04:00
Richard Berger 42ca8c5ba0
Update cmake/Modules/Packages/VORONOI.cmake 2021-04-05 15:05:47 -04:00
Richard Berger 192ee276b1
Update cmake/Modules/Packages/KOKKOS.cmake 2021-04-05 15:05:47 -04:00
Richard Berger 614411130b
Update cmake/Modules/Documentation.cmake 2021-04-05 14:44:27 -04:00
Richard Berger 3b14606f06
Update cmake/Modules/MPI4WIN.cmake 2021-04-05 14:43:05 -04:00
Richard Berger 8533bb17e7
Update cmake/Modules/OpenCLLoader.cmake 2021-04-05 14:36:38 -04:00
Richard Berger 4e4a571dbd
Add advanced LAMMPS_DOWNLOADS_URL cmake option 2021-04-05 14:31:13 -04:00
Axel Kohlmeyer e00e2676fc
add tests for utils::open_potential() 2021-04-04 22:23:13 -04:00
Axel Kohlmeyer a858c07e8a
add unit tests for empty id, invalid timespecs, and merge sort 2021-04-04 21:51:48 -04:00
Axel Kohlmeyer 67d4302fc7
add tests for tokenizer skip() function and throwing an exception 2021-04-04 21:51:06 -04:00
Axel Kohlmeyer 1e7e930d55
generalize match to fit all rigid/small derived fixes 2021-04-04 21:14:40 -04:00
Axel Kohlmeyer 36c6410fd8
make skip() function argument optional and default to 1 2021-04-04 21:14:12 -04:00
Axel Kohlmeyer d1b6aaa3f3
plugins also have a .so suffix on MacOS (unlike shared libs) 2021-04-04 20:57:29 -04:00
Axel Kohlmeyer 5e0b017d30
update information about adding unit tests to reflect recent changes 2021-04-04 20:51:58 -04:00
Axel Kohlmeyer b2e9ffa673
add missing entry to standard packages list 2021-04-03 11:15:00 -04:00
Axel Kohlmeyer 678302bfcb
avoid a floating point exception in RanMars::rayleigh() from taking log(0) 2021-04-02 22:08:39 -04:00
Axel Kohlmeyer 9da49d9c6f
Merge pull request #2685 from akohlmey/collected-small-changes 
Collected small changes and fixes
 2021-04-02 19:42:04 -04:00
Axel Kohlmeyer 66e885b6e5
Merge branch 'master' into collected-small-changes 
# Conflicts:
#	src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
#	src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
 2021-04-02 17:57:54 -04:00
Axel Kohlmeyer b976c2d13c
Merge pull request #2679 from akohlmey/more-unittests 
Expand unit tests
 2021-04-02 17:51:29 -04:00
Axel Kohlmeyer 1c43b4a4c3
Merge branch 'fix_ave_chunk_cdof_bug' into collected-small-changes 2021-04-02 17:50:33 -04:00
Axel Kohlmeyer 90ab63f9ad
Merge branch 'master' into collected-small-changes 2021-04-02 17:49:27 -04:00
Axel Kohlmeyer 2c00136f22
used correct suffix when installing plugin binaries for testing 2021-04-02 17:49:15 -04:00
Axel Kohlmeyer abfe8bab59
fix uninitialized memory access issues. consolidate enumerators. 2021-04-02 17:32:29 -04:00
Axel Kohlmeyer 2a10b5ba69
fix bug causing segfaults 2021-04-02 17:21:34 -04:00
Axel Kohlmeyer af6452065f
correct URL to XTC file format docs on the gromacs homepage 2021-04-02 16:48:13 -04:00
Richard Berger 7d85461e97
Prevent compilation from breaking with Python 2 2021-04-02 16:32:25 -04:00
Axel Kohlmeyer 79a413aeea
replace calls to sqrt() in constant initializers with precomputed numbers. 
this also moves those arrays into a separate file and out of the header
 2021-04-02 16:15:28 -04:00
Richard Berger 160f2cc630
Update ROCm container definitions 2021-04-02 16:11:23 -04:00
Axel Kohlmeyer 7995fd8923
Merge pull request #2689 from bhanudaysharma/patch-1 
Update units.rst (documentation for units commands)
 2021-04-02 16:09:56 -04:00
Axel Kohlmeyer c62b1b1050
Merge remote-tracking branch 'github/master' into collected-small-changes 2021-04-02 16:08:51 -04:00
Axel Kohlmeyer c4f59764d4
reformat pair_coeff section that got misformatted as string 2021-04-02 15:28:09 -04:00