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21366 Commits

Author SHA1 Message Date
ndtrung fac897587f Checked for zero inertia moments in a simpler way, similar to what is done in mq_to_omega() 2020-05-30 07:42:34 -05:00
Richard Berger 2b960d94ec
Fix pair_comb3 2020-05-30 08:01:39 -04:00
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 8409e9d2be
Merge pull request #2118 from akohlmey/pair-hybrid-better-check 
Better argument parsing of pair style hybrid
 2020-05-29 22:54:34 -04:00
Axel Kohlmeyer 549ffda4d8
implement better pair style name detection in pair style hybrid arguments 2020-05-29 20:52:21 -04:00
Richard Berger 40cf106b8f
Fix segfault when running with MPI 2020-05-29 19:57:47 -04:00
Richard Berger 7a9590f007
More whitespace 2020-05-29 18:04:20 -04:00
Richard Berger 636a1bffe3
Fix whitespace 2020-05-29 17:25:41 -04:00
Richard Berger 447784212a
Remove d0 in float numbers in ffield.comb 2020-05-29 17:14:41 -04:00
Richard Berger e4d6970ac1
Fix whitespace 2020-05-29 16:32:17 -04:00
Richard Berger 8e1a6bc706
Update pair polymorphic 2020-05-29 16:12:19 -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
Richard Berger 1375c154f9
Update pair eim 2020-05-29 14:58:04 -04:00
Richard Berger 10b0d60709
Fix typo 2020-05-29 14:56:10 -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
Richard Berger 5a4bbcc37a
Update pair vashishta 2020-05-28 16:17:15 -04:00
Richard Berger cadc374e0b
Update pair nb3b harmonic 2020-05-28 16:05:56 -04:00
Richard Berger e206647717
Update pair gw zbl 2020-05-28 15:56:36 -04:00
Richard Berger 607581e7f3
Use correct error function 2020-05-28 15:53:33 -04:00
Richard Berger 2632d30970
Update pair gw 2020-05-28 15:44:53 -04:00
Richard Berger 7d61fbc68b
Update pair adp 2020-05-28 15:08:48 -04:00
Richard Berger 5bdc3e9f84
Remove unused PairEAM::grab 2020-05-28 14:37:52 -04:00
Richard Berger 2b9ab58971
Update accelerator pair eam alloy 2020-05-28 14:37:27 -04:00
Richard Berger 903a73d2c7
Update accelerator pair eam fs 2020-05-28 14:26:42 -04:00
vmohles 8e46c53d57 Update fix_eco_force.h 2020-05-28 19:19:54 +02:00
Richard Berger fac7b864fc
Update pair eam alloy 2020-05-28 12:54:14 -04:00
Richard Berger e08404f53c
Indentation 2020-05-28 12:53:32 -04:00
Richard Berger e8ee1df993
Update pair eam cd 2020-05-28 12:35:02 -04:00
Richard Berger 0dc05698f3
Update pair eam fs 2020-05-28 12:20:54 -04:00
Richard Berger 49a40f5006
Update pair eam 2020-05-28 11:35:24 -04:00
Richard Berger e7909f4598
Remove unused define 2020-05-28 10:36:38 -04:00
Richard Berger f5d8417d96
Update pair tersoff zbl 2020-05-28 10:36:20 -04:00
Richard Berger c0324e55ad
Update pair tersoff mod c 2020-05-28 10:06:43 -04:00
Axel Kohlmeyer d3e160f3d0
tweak epsilon for gcc 10 2020-05-28 10:00:13 -04:00
Richard Berger a4db35e15d
Update pair tersoff mod 2020-05-28 09:56:54 -04:00
Richard Berger 8329a5498b
Move NPARAMS_PER_LINE to parent classes 2020-05-28 09:48:34 -04:00