1ec179e80a
add a few more test inputs
2020-05-29 23:47:15 -04:00
43171052d5
fix multiple bugs in pair style tester for Pair::single()
2020-05-29 23:46:37 -04:00
d173ea4ad9
Merge pull request #2114 from akohlmey/more-unittest-changes
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More updates and corrections for unit tests
2020-05-29 15:33:30 -04:00
c34501c137
Merge pull request #2116 from jdevemy/master
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Test to avoid bad delete and Seg Fault
2020-05-29 11:34:14 -04:00
1984092135
Test to avoid bad delete and Seg Fault
2020-05-29 15:25:05 +02:00
2a4bd9ef53
small tweaks and documentation update to coverage cleaning targets
2020-05-29 08:33:34 -04:00
7bcf50b129
mention reset_coverage data
2020-05-29 08:26:26 -04:00
c2ab177c3a
add some explanations and figures for code coverage
2020-05-29 08:24:05 -04:00
30020594df
add custom target to remove/reset collected coverage data
2020-05-29 08:23:25 -04:00
0c503ab122
Move coverage html into folder
2020-05-29 08:23:08 -04:00
99c0c1ace1
simplify parsing of equilibrium data
2020-05-29 08:22:34 -04:00
7d62fd5106
remove debug code
2020-05-29 08:22:23 -04:00
797ba373c4
simplify reading key/value pairs from string
2020-05-28 22:38:23 -04:00
08ee1cb4fa
add single test to angle_style, add support for equilibrium data
2020-05-28 22:38:07 -04:00
47e4da4903
add support for writing/reading equilibrium bond/angle data
2020-05-28 22:20:43 -04:00
6ed4103365
synchronize flow of control and formatting between pair_style, bond_style and angle_style
2020-05-28 21:11:38 -04:00
9fc6abb2ef
add tests for pair style polymorphic
2020-05-28 20:43:26 -04:00
d3e160f3d0
tweak epsilon for gcc 10
2020-05-28 10:00:13 -04:00
51c632acd4
increase code coverage for pair_eam_cd.cpp
2020-05-28 06:25:35 -04:00
245f949e12
functions theta(), theta_mod(), and cutoff() are never used in pair style bop
2020-05-28 06:20:33 -04:00
e0ee0986fd
tweak pair style bop unit tests to increase code coverage
2020-05-28 06:20:22 -04:00
315463e65f
Merge pull request #2108 from akohlmey/more-pair-style-tests
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Add unit tests for manybody pair styles
2020-05-27 18:48:22 -04:00
69b8635125
Merge pull request #2111 from akohlmey/collected-small-changes
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Collected small changes and fixes for the next patch release
2020-05-27 18:35:11 -04:00
c47cbe5f34
Merge pull request #2110 from yafshar/kim
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Explicitly set the pValue pointer to NULL.
2020-05-27 18:25:36 -04:00
9bc03034ef
add some initial documentation about the included tests
2020-05-27 18:02:32 -04:00
013756bfa7
add tests for AIREBO/REBO family of potentials
2020-05-27 16:37:36 -04:00
78ad33eb2e
USER-INTEL tweaks for REBO family. will have to file bug reports at some point.
2020-05-27 16:37:05 -04:00
a1216c4fb2
remove unused variable definition
2020-05-27 13:35:17 -04:00
9142d4893d
make sure we compile and link against mpi_stubs when BUILD_MPI is disabled
2020-05-27 13:35:07 -04:00
477e18b789
update makefiles for conventional build to always build a new static library
2020-05-27 13:09:42 -04:00
e2765a5c49
silence compiler warnings about unused arguments and variables and alike
2020-05-27 12:55:59 -04:00
bb57e90a27
add test for tabulated manybody styles
2020-05-27 12:31:19 -04:00
efbf9807d1
tests for MANYBODY almost complete
2020-05-27 10:59:12 -04:00
7c9ad91d8f
fix bug in pair style tersoff/zbl/omp
2020-05-27 10:53:29 -04:00
4d237f6640
Explicitly set the pValue pointer to NULL.
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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
b5b66d0e78
tweak bop test to run faster
2020-05-27 08:50:20 -04:00
51e3cba0ba
tweak error margins to pass with gcc 9.x plus Release setting
2020-05-27 06:59:58 -04:00
66e34f541c
four more
2020-05-27 06:43:37 -04:00
b208e39ba7
remove obsolete c++98 workaround warning
2020-05-27 04:30:12 -04:00
29bd22a7ea
add tests for eam/cd and eim
2020-05-26 21:08:39 -04:00
7f699e9233
fix verbosity handling issue in pair style tests
2020-05-26 21:08:26 -04:00
2e3f03f9ca
remove pair style eam/cd/omp which seems broken beyond repair
2020-05-26 20:55:57 -04:00
541ab46e97
add tests for comb and comb3
2020-05-26 19:58:24 -04:00
ff3ebd4f6a
fix two memory allocation/deallocation bugs in pair style comb3
2020-05-26 19:56:28 -04:00
151d1fb42b
cosmetic updates
2020-05-26 19:55:54 -04:00
f1685afaa7
correct logic and also skip for USER-OMP
2020-05-26 18:42:47 -04:00
c91cad5155
add test for bop
2020-05-26 18:36:33 -04:00
0f8ff07da2
skip over newton_pair == off tests if newton_pair is forced to be on
2020-05-26 18:36:22 -04:00
dff78c19aa
add tests for pair styles adp, atm, sw and tersoff and new data/input
2020-05-26 18:22:21 -04:00
5d6c18dbed
one more correction for cmake --build
2020-05-26 12:29:03 -04:00
