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21042 Commits

Author SHA1 Message Date
Axel Kohlmeyer 1ec179e80a
add a few more test inputs 2020-05-29 23:47:15 -04:00
Axel Kohlmeyer 43171052d5
fix multiple bugs in pair style tester for Pair::single() 2020-05-29 23:46:37 -04:00
Axel Kohlmeyer d173ea4ad9
Merge pull request #2114 from akohlmey/more-unittest-changes 
More updates and corrections for unit tests
 2020-05-29 15:33:30 -04:00
Axel Kohlmeyer c34501c137
Merge pull request #2116 from jdevemy/master 
Test to avoid bad delete and Seg Fault
 2020-05-29 11:34:14 -04:00
Julien Devemy 1984092135 Test to avoid bad delete and Seg Fault 2020-05-29 15:25:05 +02:00
Axel Kohlmeyer 2a4bd9ef53
small tweaks and documentation update to coverage cleaning targets 2020-05-29 08:33:34 -04:00
Axel Kohlmeyer 7bcf50b129
mention reset_coverage data 2020-05-29 08:26:26 -04:00
Axel Kohlmeyer c2ab177c3a
add some explanations and figures for code coverage 2020-05-29 08:24:05 -04:00
Axel Kohlmeyer 30020594df
add custom target to remove/reset collected coverage data 2020-05-29 08:23:25 -04:00
Richard Berger 0c503ab122
Move coverage html into folder 2020-05-29 08:23:08 -04:00
Axel Kohlmeyer 99c0c1ace1
simplify parsing of equilibrium data 2020-05-29 08:22:34 -04:00
Axel Kohlmeyer 7d62fd5106
remove debug code 2020-05-29 08:22:23 -04:00
Axel Kohlmeyer 797ba373c4
simplify reading key/value pairs from string 2020-05-28 22:38:23 -04:00
Axel Kohlmeyer 08ee1cb4fa
add single test to angle_style, add support for equilibrium data 2020-05-28 22:38:07 -04:00
Axel Kohlmeyer 47e4da4903
add support for writing/reading equilibrium bond/angle data 2020-05-28 22:20:43 -04:00
Axel Kohlmeyer 6ed4103365
synchronize flow of control and formatting between pair_style, bond_style and angle_style 2020-05-28 21:11:38 -04:00
Axel Kohlmeyer 9fc6abb2ef
add tests for pair style polymorphic 2020-05-28 20:43:26 -04:00
Axel Kohlmeyer d3e160f3d0
tweak epsilon for gcc 10 2020-05-28 10:00:13 -04:00
Axel Kohlmeyer 51c632acd4
increase code coverage for pair_eam_cd.cpp 2020-05-28 06:25:35 -04:00
Axel Kohlmeyer 245f949e12
functions theta(), theta_mod(), and cutoff() are never used in pair style bop 2020-05-28 06:20:33 -04:00
Axel Kohlmeyer e0ee0986fd
tweak pair style bop unit tests to increase code coverage 2020-05-28 06:20:22 -04:00
Axel Kohlmeyer 315463e65f
Merge pull request #2108 from akohlmey/more-pair-style-tests 
Add unit tests for manybody pair styles
 2020-05-27 18:48:22 -04:00
Axel Kohlmeyer 69b8635125
Merge pull request #2111 from akohlmey/collected-small-changes 
Collected small changes and fixes for the next patch release
 2020-05-27 18:35:11 -04:00
Axel Kohlmeyer c47cbe5f34
Merge pull request #2110 from yafshar/kim 
Explicitly set the pValue pointer to NULL.
 2020-05-27 18:25:36 -04:00
Axel Kohlmeyer 9bc03034ef
add some initial documentation about the included tests 2020-05-27 18:02:32 -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
Axel Kohlmeyer 477e18b789
update makefiles for conventional build to always build a new static library 2020-05-27 13:09:42 -04:00
Axel Kohlmeyer e2765a5c49
silence compiler warnings about unused arguments and variables and alike 2020-05-27 12:55:59 -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
Axel Kohlmeyer 7c9ad91d8f
fix bug in pair style tersoff/zbl/omp 2020-05-27 10:53:29 -04:00
yafshar 4d237f6640 Explicitly set the pValue pointer to NULL. 
PyTuple_SetItem “steals” a reference to pValue, but
does not set it to NULL after dereferencing it. It
causes segmentation fault when running lammps on some
systems and on multiple processors since it is trying
to decrement the reference count for an object which
does not exist.
 2020-05-27 09:29:18 -05:00
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 b208e39ba7
remove obsolete c++98 workaround warning 2020-05-27 04:30:12 -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 5d6c18dbed
one more correction for `cmake --build` 2020-05-26 12:29:03 -04:00