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5ebac27fd5
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safety for division by zero in scaling of the projection
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2020-08-10 15:15:47 -05:00 |
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a83147ce20
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fixed bug in respa neighbor list
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2020-08-10 16:01:28 -04:00 |
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7d8dcb0fb0
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Remove strtok from reader_native.cpp
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2020-08-10 15:56:06 -04:00 |
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2de98999c1
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bug fix formula for frame of reference rotation for granular tangential history
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2020-08-10 14:51:00 -05:00 |
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1370090586
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Move comm destruction to after modify to leave available for fixes
Needed in some cases to cleanup asynchronous inter-step transfers.
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2020-08-10 15:49:52 -04:00 |
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3993f53946
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must skip DeathTests if no data file loaded
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2020-08-10 15:46:28 -04:00 |
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67af8c000e
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fix r-RESPA bug in storing global total force data
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2020-08-10 15:46:00 -04:00 |
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b12f9d5150
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Remove strtok in thermo.cpp
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2020-08-10 13:53:59 -04:00 |
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079cc123e5
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Remove unused function
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2020-08-10 12:27:08 -04:00 |
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e2b113b5e1
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Merge branch 'master' into refactor-reading
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2020-08-10 12:25:16 -04:00 |
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6f1055a9b1
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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.
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2020-08-10 12:09:08 -04:00 |
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bf724332d4
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implement tangential force history in mindlin/force and mindlin_rescale/force
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2020-08-10 10:53:30 -05:00 |
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e3beec8b95
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revert permission change and replace 'b/c' with 'because'
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2020-08-10 11:37:52 -04:00 |
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0025140902
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flag which table - identified by keyword - has a warning
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2020-08-10 11:09:10 -04:00 |
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869b09a78f
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fix typo
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2020-08-10 11:08:30 -04:00 |
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b92eda8ab8
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enable testing with r-RESPA for real
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2020-08-09 17:36:15 -04:00 |
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c3903efb46
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add test for berendsen barostat
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2020-08-09 16:45:21 -04:00 |
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4b7356f5af
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add support for testing virial contributions from fixes (as an option)
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2020-08-09 16:39:31 -04:00 |
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f1da1ed180
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document restart capability of fix temp/csld and fix temp/csvr
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2020-08-09 15:29:12 -04:00 |
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e51bec10a8
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one more test variant for fix setforce
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2020-08-09 15:18:28 -04:00 |
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4708cd7e1f
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always call MPI_Finalize() before exiting tester program
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2020-08-09 15:17:53 -04:00 |
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b223ca1436
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cleanup and bugfix
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2020-08-09 15:12:38 -04:00 |
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2fcd7b79ab
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make certain that internal data in RanMars is initialized to avoid false positive with valgrind
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2020-08-09 15:12:10 -04:00 |
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f1da2b2f5f
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add tests for fix/csvr and fix/csld
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2020-08-09 14:56:43 -04:00 |
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bbcae3b20c
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added restart capability to fix temp/csld and fix temp/csvr
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2020-08-09 14:56:27 -04:00 |
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383bb7f905
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added restart capability to RanMars
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2020-08-09 14:56:00 -04:00 |
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897ae681d3
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remove dead code
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2020-08-09 14:55:35 -04:00 |
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548e108695
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simplify
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2020-08-09 14:55:11 -04:00 |
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6e9bf8709e
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add tests for fix rattle
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2020-08-09 13:58:10 -04:00 |
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d8cd12b285
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print warning only on MPI rank 0
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2020-08-09 13:57:04 -04:00 |
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3ebd194090
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update documentation for unit testing to include timestepping fix tests
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2020-08-09 08:18:35 -04:00 |
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cabb166041
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add tests for fix shake
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2020-08-09 07:40:24 -04:00 |
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a4eea29d90
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add fix setforce test with variables
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2020-08-09 07:32:46 -04:00 |
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a6cc775241
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add example for wall fix
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2020-08-09 07:25:27 -04:00 |
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1989279442
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no need to list all dependencies. if atom style full is available, the rest is, too.
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2020-08-09 07:25:15 -04:00 |
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2053776118
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increase code coverage
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2020-08-09 07:13:26 -04:00 |
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d7c1162e9d
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make plain and omp test consistent
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2020-08-09 07:12:56 -04:00 |
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a27a03bc1a
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now also test for global scalars and vectors and t_target for thermostats
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2020-08-09 01:48:12 -04:00 |
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b1e9b6d3fc
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set variable for checking thermostat target temperature
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2020-08-09 01:33:37 -04:00 |
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88f89c8f14
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correctly read entire vector
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2020-08-09 01:27:56 -04:00 |
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62a501ebda
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store cumulative energy change in restart file
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2020-08-09 01:27:14 -04:00 |
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e94d1c5537
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add function to query whether ErrorStats class has data
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2020-08-09 01:01:35 -04:00 |
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2edad432ce
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add support for storing a global scalar and global vector
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2020-08-09 00:03:43 -04:00 |
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4b5bc8f63b
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some more fix tests
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2020-08-08 23:14:16 -04:00 |
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6276e72509
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also check fix styles. properly detect upper case.
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2020-08-08 23:13:57 -04:00 |
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511944d9bd
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add a first set of tests for timestepping fixes
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2020-08-08 22:54:58 -04:00 |
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faac18ffd2
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add tester tool for timestep related fixes: integrators, thermostats, force manipulations, constraints
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2020-08-08 22:54:17 -04:00 |
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0ce43efc34
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reorder folders, so that the fast tests are run first
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2020-08-08 22:52:41 -04:00 |
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6cea5a9aef
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added missing restart_settings() in morse/soft
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2020-08-08 17:11:25 -04:00 |
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9bbd6099af
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unit tests for /soft pair styles
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2020-08-08 16:30:27 -04:00 |
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