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21,007 Commits 9 Branches 198 Tags 1.1 GiB
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21007 Commits

Author SHA1 Message Date
Axel Kohlmeyer bb57e90a27
add test for tabulated manybody styles 2020-05-27 12:31:19 -04:00
Axel Kohlmeyer efbf9807d1
tests for MANYBODY almost complete 2020-05-27 10:59:12 -04:00
Axel Kohlmeyer 7c9ad91d8f
fix bug in pair style tersoff/zbl/omp 2020-05-27 10:53:29 -04:00
Axel Kohlmeyer b5b66d0e78
tweak bop test to run faster 2020-05-27 08:50:20 -04:00
Axel Kohlmeyer 51e3cba0ba
tweak error margins to pass with gcc 9.x plus Release setting 2020-05-27 06:59:58 -04:00
Axel Kohlmeyer 66e34f541c
four more 2020-05-27 06:43:37 -04:00
Axel Kohlmeyer 29bd22a7ea
add tests for eam/cd and eim 2020-05-26 21:08:39 -04:00
Axel Kohlmeyer 7f699e9233
fix verbosity handling issue in pair style tests 2020-05-26 21:08:26 -04:00
Axel Kohlmeyer 2e3f03f9ca
remove pair style eam/cd/omp which seems broken beyond repair 2020-05-26 20:55:57 -04:00
Axel Kohlmeyer 541ab46e97
add tests for comb and comb3 2020-05-26 19:58:24 -04:00
Axel Kohlmeyer ff3ebd4f6a
fix two memory allocation/deallocation bugs in pair style comb3 2020-05-26 19:56:28 -04:00
Axel Kohlmeyer 151d1fb42b
cosmetic updates 2020-05-26 19:55:54 -04:00
Axel Kohlmeyer f1685afaa7
correct logic and also skip for USER-OMP 2020-05-26 18:42:47 -04:00
Axel Kohlmeyer c91cad5155
add test for bop 2020-05-26 18:36:33 -04:00
Axel Kohlmeyer 0f8ff07da2
skip over newton_pair == off tests if newton_pair is forced to be on 2020-05-26 18:36:22 -04:00
Axel Kohlmeyer dff78c19aa
add tests for pair styles adp, atm, sw and tersoff and new data/input 2020-05-26 18:22:21 -04:00
Axel Kohlmeyer 5e3fe19756
Merge pull request #2101 from rbberger/unittest_compilation_bugfix 
Make sure include directories are passed to test binaries
 2020-05-21 15:45:05 -04:00
Richard Berger 73b537f6c3
Make sure include directories are passed to test binaries 2020-05-21 15:06:08 -04:00
Axel Kohlmeyer 8de046270e
Merge pull request #2100 from akohlmey/respa-related-fixes-and-unittest 
Add basic unit test for r-RESPA and some related bugfixes
 2020-05-21 13:09:37 -04:00
Axel Kohlmeyer 8e92530e79
add code owners for unit tests 2020-05-21 11:34:15 -04:00
Axel Kohlmeyer 4f44159d56
add a test for r-RESPA (only with newton on and for plain styles for now) 2020-05-21 11:17:49 -04:00
Axel Kohlmeyer 0788a8ee4f
only collect the per-atom data specific to this test to compare against total pe. 2020-05-21 11:06:11 -04:00
Axel Kohlmeyer 799b676f89
must skip corresponding per-atom data accumulation if compute_flag for pair or kspace is 0 2020-05-21 11:05:16 -04:00
Axel Kohlmeyer 2371db3242
add missing "reciprocal" 2020-05-21 07:41:07 -04:00
Axel Kohlmeyer 2dad3cbb2f
update false positives list for time units correction to the docs 2020-05-21 01:37:11 -04:00
Axel Kohlmeyer b8544de37b
tweak error margin 2020-05-21 01:30:04 -04:00
Axel Kohlmeyer f9e57392f3
properly honor verbose/no-verbose run flag 2020-05-21 01:14:02 -04:00
Axel Kohlmeyer 4eca3c46a6
fix bug that messes up r-RESPA from some strange reason. 2020-05-21 01:13:48 -04:00
Axel Kohlmeyer e784afd60f
use proper units (fmsec -> fs, psec -> ps and so on) 2020-05-21 01:13:15 -04:00
Axel Kohlmeyer 293bfa0485
fix typo 2020-05-21 01:13:03 -04:00
Axel Kohlmeyer 8691579def
Merge pull request #2098 from lammps/unittest 
Add first part of an integrated unit test framework
 2020-05-20 15:44:52 -04:00
Axel Kohlmeyer 5281dea651
Merge pull request #2095 from stanmoore1/kk_snap_beta 
Fix redundant computation in Kokkos Pair SNAP on GPUs
 2020-05-20 15:30:17 -04:00
Axel Kohlmeyer 8bc2c4748c
add option to test main program to override the value of the INPUT_FOLDER variable 2020-05-20 15:23:32 -04:00
Axel Kohlmeyer 917b7dd4fa
move definition of the INPUT_FOLDER variable from header to implementation file 2020-05-20 15:22:43 -04:00
Axel Kohlmeyer 58ca1dcf8e
Merge pull request #2094 from akohlmey/collected-small-changes 
Collected small changes and bug fixes for the next patch release
 2020-05-20 14:33:34 -04:00
Axel Kohlmeyer c50bd25d42
Merge pull request #2093 from junghans/lammps_cleanup 
remove fftw_cleanup() from main()
 2020-05-20 14:26:41 -04:00
Axel Kohlmeyer 2536076ce9
cosmetic changes for consistent source formatting 2020-05-20 07:40:37 -04:00
Axel Kohlmeyer 2712a20f91
build common unit test sources into a static library and link with it 2020-05-20 07:32:32 -04:00
Richard Berger 76fb797264
Simplify tests 2020-05-20 04:12:48 -04:00
Richard Berger 5533b9233f
Fix indentation 2020-05-20 02:48:02 -04:00
Richard Berger ad6ae7317e
Use std::make_pair 2020-05-20 02:45:16 -04:00
Richard Berger 34456294dd
Cleanup 2020-05-20 02:03:00 -04:00
Richard Berger 46e0c8b6b7
Remove duplicated read_yaml_file function 2020-05-20 01:32:50 -04:00
Richard Berger 73e766b933
Remove another unneeded class 2020-05-20 01:30:34 -04:00
Richard Berger 50d4cf210c
Remove unnecessary classes 2020-05-19 23:37:11 -04:00
Richard Berger c0acb3a438
Remove multiple definitions of STRINGIFY 2020-05-19 23:15:22 -04:00
Axel Kohlmeyer c04a71a239
add unit test framework for pair, bond, angle styles from progguide branch 2020-05-19 22:24:31 -04:00
Axel Kohlmeyer 1517daeaed
add support for extracting r0 array to bond style zero 2020-05-19 21:54:50 -04:00
Axel Kohlmeyer 16ce10aefc
the first argument to Bond::extract() should be `const char *` not `char *`. 2020-05-19 21:54:31 -04:00
Axel Kohlmeyer 5827f69da5
OpenMPI's "sm" transport layer has gone from some newer versions. use "tcp" as lowest common denominator 2020-05-19 20:25:53 -04:00