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22,854 Commits 9 Branches 198 Tags 1.1 GiB
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22854 Commits

Author SHA1 Message Date
Axel Kohlmeyer 265b7cf11c
use new dependency resolver in pip for the documentation build virtual environment 2020-08-11 14:11:44 -04:00
Axel Kohlmeyer 03ca86ee84
Merge branch 'master' into bond-style-special 2020-08-11 13:55:24 -04:00
Richard Berger e3a1fd7c02
Add tests for dumps 2020-08-11 12:55:39 -04:00
David Nicholson 46021a57a6 addressed incompatibility with long range coulombics 2020-08-11 12:22:07 -04:00
Axel Kohlmeyer 65d9eef707
add test for pair style extep 2020-08-11 09:57:32 -04:00
Axel Kohlmeyer 6b84cd1c48
add test for pair style morse/smooth/linear 2020-08-11 09:57:23 -04:00
Axel Kohlmeyer f685a7cc93
fix incorrect sign bug 2020-08-11 09:56:19 -04:00
Axel Kohlmeyer 8fb356d901
fix initialization after restart bug 2020-08-11 09:56:07 -04:00
Axel Kohlmeyer 5c0ec78cd2
add test for pair style e3b 2020-08-11 08:57:40 -04:00
Axel Kohlmeyer 0cb3163bd6
may test for atom types only after system is initialized 2020-08-11 08:57:27 -04:00
Axel Kohlmeyer 172435b662
add tests for lj/expand/coul/long 2020-08-11 08:38:42 -04:00
Axel Kohlmeyer 7ff5a7fccd
fix bugs with single and r-RESPA 2020-08-11 08:37:03 -04:00
Axel Kohlmeyer f77b80180c
simplify 2020-08-11 08:36:39 -04:00
Richard Berger 175a6c26a7
Add Info::get_mpi_vendor() function 2020-08-10 19:02:39 -04:00
abhishandy 5ee4346700 fixed test for tip4p_long_soft, and mentioned the required coefficients for coul/*/soft sub-styles 2020-08-10 17:16:07 -04:00
Axel Kohlmeyer b9ce53e096
update tests for r-RESPA testing of fixes 2020-08-10 17:03:19 -04:00
Axel Kohlmeyer 70f37d6613
update for handling r-RESPA properly 2020-08-10 17:02:56 -04:00
abhishandy 33c97618be using hybrid/overaly to add soft repulsion to purely coulombic pair-styles 2020-08-10 16:52:32 -04:00
abhishandy a7fee0a96f replace strstr with utils::strmatch 2020-08-10 16:28:42 -04:00
Jibril B. Coulibaly 5ebac27fd5 safety for division by zero in scaling of the projection 2020-08-10 15:15:47 -05:00
abhishandy a83147ce20 fixed bug in respa neighbor list 2020-08-10 16:01:28 -04:00
Richard Berger 7d8dcb0fb0
Remove strtok from reader_native.cpp 2020-08-10 15:56:06 -04:00
Jibril B. Coulibaly 2de98999c1 bug fix formula for frame of reference rotation for granular tangential history 2020-08-10 14:51:00 -05:00
Tyson Whitehead 1370090586
Move comm destruction to after modify to leave available for fixes 
Needed in some cases to cleanup asynchronous inter-step transfers.
 2020-08-10 15:49:52 -04:00
Axel Kohlmeyer 3993f53946
must skip DeathTests if no data file loaded 2020-08-10 15:46:28 -04:00
Axel Kohlmeyer 67af8c000e
fix r-RESPA bug in storing global total force data 2020-08-10 15:46:00 -04:00
Richard Berger b12f9d5150
Remove strtok in thermo.cpp 2020-08-10 13:53:59 -04:00
Richard Berger 079cc123e5
Remove unused function 2020-08-10 12:27:08 -04:00
Richard Berger e2b113b5e1
Merge branch 'master' into refactor-reading 2020-08-10 12:25:16 -04:00
Axel Kohlmeyer 6f1055a9b1
Merge pull request #2281 from jtclemm/patch_fix_store 
Patch fix store to encode the size of per-atom data consistently with other related fixes for restarting.
 2020-08-10 12:09:08 -04:00
Jibril B. Coulibaly bf724332d4 implement tangential force history in mindlin/force and mindlin_rescale/force 2020-08-10 10:53:30 -05:00
Axel Kohlmeyer e3beec8b95
revert permission change and replace 'b/c' with 'because' 2020-08-10 11:37:52 -04:00
Axel Kohlmeyer 0025140902
flag which table - identified by keyword - has a warning 2020-08-10 11:09:10 -04:00
Axel Kohlmeyer 869b09a78f
fix typo 2020-08-10 11:08:30 -04:00
Axel Kohlmeyer b92eda8ab8
enable testing with r-RESPA for real 2020-08-09 17:36:15 -04:00
Axel Kohlmeyer c3903efb46
add test for berendsen barostat 2020-08-09 16:45:21 -04:00
Axel Kohlmeyer 4b7356f5af
add support for testing virial contributions from fixes (as an option) 2020-08-09 16:39:31 -04:00
Axel Kohlmeyer f1da1ed180
document restart capability of fix temp/csld and fix temp/csvr 2020-08-09 15:29:12 -04:00
Axel Kohlmeyer e51bec10a8
one more test variant for fix setforce 2020-08-09 15:18:28 -04:00
Axel Kohlmeyer 4708cd7e1f
always call MPI_Finalize() before exiting tester program 2020-08-09 15:17:53 -04:00
Axel Kohlmeyer b223ca1436
cleanup and bugfix 2020-08-09 15:12:38 -04:00
Axel Kohlmeyer 2fcd7b79ab
make certain that internal data in RanMars is initialized to avoid false positive with valgrind 2020-08-09 15:12:10 -04:00
Axel Kohlmeyer f1da2b2f5f
add tests for fix/csvr and fix/csld 2020-08-09 14:56:43 -04:00
Axel Kohlmeyer bbcae3b20c
added restart capability to fix temp/csld and fix temp/csvr 2020-08-09 14:56:27 -04:00
Axel Kohlmeyer 383bb7f905
added restart capability to RanMars 2020-08-09 14:56:00 -04:00
Axel Kohlmeyer 897ae681d3
remove dead code 2020-08-09 14:55:35 -04:00
Axel Kohlmeyer 548e108695
simplify 2020-08-09 14:55:11 -04:00
Axel Kohlmeyer 6e9bf8709e
add tests for fix rattle 2020-08-09 13:58:10 -04:00
Axel Kohlmeyer d8cd12b285
print warning only on MPI rank 0 2020-08-09 13:57:04 -04:00
Axel Kohlmeyer 3ebd194090
update documentation for unit testing to include timestepping fix tests 2020-08-09 08:18:35 -04:00