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95 Commits

Author SHA1 Message Date
Axel Kohlmeyer e0ee0986fd
tweak pair style bop unit tests to increase code coverage 2020-05-28 06:20:22 -04:00
Axel Kohlmeyer 013756bfa7
add tests for AIREBO/REBO family of potentials 2020-05-27 16:37:36 -04:00
Axel Kohlmeyer 78ad33eb2e
USER-INTEL tweaks for REBO family. will have to file bug reports at some point. 2020-05-27 16:37:05 -04:00
Axel Kohlmeyer a1216c4fb2
remove unused variable definition 2020-05-27 13:35:17 -04:00
Axel Kohlmeyer 9142d4893d
make sure we compile and link against mpi_stubs when BUILD_MPI is disabled 2020-05-27 13:35:07 -04:00
Richard Berger 507064d45d
Add Tersoff potential file read test 2020-05-27 13:13:50 -04:00
Richard Berger 6d339c8b03
Add unit tests for PotentialFileReader 2020-05-27 13:02:39 -04:00
Richard Berger caa43c7ed6
Merge remote-tracking branch 'akohlmey/more-pair-style-tests' into tokenizer 2020-05-27 12:59:32 -04:00
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
Richard Berger 3415ccd60d
Merge branch 'more-pair-style-tests' into tokenizer 2020-05-27 09:37:22 -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 541ab46e97
add tests for comb and comb3 2020-05-26 19:58:24 -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
Richard Berger 73b537f6c3
Make sure include directories are passed to test binaries 2020-05-21 15:06:08 -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 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
Richard Berger 7ac0f869ef
Add ValueTokenizer 2020-05-20 15:53:50 -04:00
Richard Berger 46239e4577
Add utils::is_double and utils::is_integer 2020-05-20 15:53:41 -04:00
Richard Berger 9e3759d0fc
Add missing newlines 2020-05-20 15:53:29 -04:00
Richard Berger db46521d64
Add utils::count_words and utils::trim_comment 2020-05-20 15:53:08 -04:00
Richard Berger d41927b056
Add Tokenizer class 2020-05-20 15:49:02 -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 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