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21305 Commits

Author SHA1 Message Date
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
Richard Berger 1889b165dc
Merge branch 'tokenizer' of github.com:rbberger/lammps into tokenizer 2020-05-28 09:01:29 -04:00
Richard Berger 2eaf710488
Hide stdout during tests 2020-05-28 08:01:54 -04:00
vmohles 98b0619c3c ECO Driving force 
adds an energy to each atom depending on the surrounding crystal orientation, in order to drive grain boundaries
 2020-05-28 13:51:56 +02:00
Richard Berger 2710a22574
Merge branch 'master' into tokenizer 2020-05-28 07:33:10 -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
Jacob Gissinger b0f6eafac8 minor doc clarification 2020-05-27 23:37:35 -06:00
Jacob Gissinger db13dff499 minor efficiency correction 2020-05-27 23:32:55 -06:00
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