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21155 Commits

Author SHA1 Message Date
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
Richard Berger c22bbecb58
Update pair tersoff 2020-05-27 16:49:36 -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
Richard Berger dddc34e214
Merge remote-tracking branch 'akohlmey/more-pair-style-tests' into tokenizer 2020-05-27 16:32:52 -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 477a7125c9
Update PairComb and PairComb3 2020-05-27 13:15:19 -04:00
Richard Berger 507064d45d
Add Tersoff potential file read test 2020-05-27 13:13:50 -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
Richard Berger 68e2c0bca8
Correct next_line in PotentialFileReader 2020-05-27 13:03:17 -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 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
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 1930a8fd00
make some more use of {fmt} in lammps.cpp 2020-05-27 05:29:42 -04:00
Axel Kohlmeyer dd61ac80f7
simplify lammps.cpp using {fmt} and utils::logmesg() 2020-05-27 04:52:21 -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
Richard Berger e01e72cc8e
Formatting 2020-05-26 20:29:09 -04:00
Richard Berger 5e4ce8d03c
Use Error::one in PotentialFileReader 2020-05-26 20:27:16 -04:00
Richard Berger 13942a4d20
Use PotentialFileReader in PairComb 2020-05-26 20:23:28 -04:00
Richard Berger c302c0bca2
Add PotentialFileReader and use it in PairSW 2020-05-26 20:10:48 -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
Richard Berger 74249380ec
Add count method to ValueTokenizer 2020-05-26 16:30:46 -04:00
Axel Kohlmeyer 4a2ddb2c5e
restore required header 2020-05-26 15:22:03 -04:00
Axel Kohlmeyer b5b71bbb92
(re-)add example uses of {fmt} 2020-05-26 15:16:35 -04:00
Axel Kohlmeyer 56cb761b04
add fmtlib as copy. too many complications from keeping it in a separate dir. 2020-05-26 15:15:53 -04:00
Axel Kohlmeyer 5d6c18dbed
one more correction for `cmake --build` 2020-05-26 12:29:03 -04:00
Axel Kohlmeyer 31a3e84950
correct documentation about `cmake --build` with targets 2020-05-26 12:26:44 -04:00
Trung Nguyen bc5c267630 Reverted to using a threshold much smaller than 1e-6 for zero inertia moments 2020-05-25 23:37:49 -05:00
Jacob Gissinger 18320ded89 image correction for fragment location 2020-05-24 14:47:50 -06:00
Jacob Gissinger 375fb4b314 bond/react: change 'general name' for method 
and update contact info
 2020-05-23 23:32:49 -06:00