|
|
e2b113b5e1
|
Merge branch 'master' into refactor-reading
|
2020-08-10 12:25:16 -04:00 |
|
|
|
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 |
|
|
|
e3beec8b95
|
revert permission change and replace 'b/c' with 'because'
|
2020-08-10 11:37:52 -04:00 |
|
|
|
0025140902
|
flag which table - identified by keyword - has a warning
|
2020-08-10 11:09:10 -04:00 |
|
|
|
869b09a78f
|
fix typo
|
2020-08-10 11:08:30 -04:00 |
|
|
|
b92eda8ab8
|
enable testing with r-RESPA for real
|
2020-08-09 17:36:15 -04:00 |
|
|
|
c3903efb46
|
add test for berendsen barostat
|
2020-08-09 16:45:21 -04:00 |
|
|
|
4b7356f5af
|
add support for testing virial contributions from fixes (as an option)
|
2020-08-09 16:39:31 -04:00 |
|
|
|
f1da1ed180
|
document restart capability of fix temp/csld and fix temp/csvr
|
2020-08-09 15:29:12 -04:00 |
|
|
|
e51bec10a8
|
one more test variant for fix setforce
|
2020-08-09 15:18:28 -04:00 |
|
|
|
4708cd7e1f
|
always call MPI_Finalize() before exiting tester program
|
2020-08-09 15:17:53 -04:00 |
|
|
|
b223ca1436
|
cleanup and bugfix
|
2020-08-09 15:12:38 -04:00 |
|
|
|
2fcd7b79ab
|
make certain that internal data in RanMars is initialized to avoid false positive with valgrind
|
2020-08-09 15:12:10 -04:00 |
|
|
|
f1da2b2f5f
|
add tests for fix/csvr and fix/csld
|
2020-08-09 14:56:43 -04:00 |
|
|
|
bbcae3b20c
|
added restart capability to fix temp/csld and fix temp/csvr
|
2020-08-09 14:56:27 -04:00 |
|
|
|
383bb7f905
|
added restart capability to RanMars
|
2020-08-09 14:56:00 -04:00 |
|
|
|
897ae681d3
|
remove dead code
|
2020-08-09 14:55:35 -04:00 |
|
|
|
548e108695
|
simplify
|
2020-08-09 14:55:11 -04:00 |
|
|
|
6e9bf8709e
|
add tests for fix rattle
|
2020-08-09 13:58:10 -04:00 |
|
|
|
d8cd12b285
|
print warning only on MPI rank 0
|
2020-08-09 13:57:04 -04:00 |
|
|
|
3ebd194090
|
update documentation for unit testing to include timestepping fix tests
|
2020-08-09 08:18:35 -04:00 |
|
|
|
cabb166041
|
add tests for fix shake
|
2020-08-09 07:40:24 -04:00 |
|
|
|
a4eea29d90
|
add fix setforce test with variables
|
2020-08-09 07:32:46 -04:00 |
|
|
|
a6cc775241
|
add example for wall fix
|
2020-08-09 07:25:27 -04:00 |
|
|
|
1989279442
|
no need to list all dependencies. if atom style full is available, the rest is, too.
|
2020-08-09 07:25:15 -04:00 |
|
|
|
2053776118
|
increase code coverage
|
2020-08-09 07:13:26 -04:00 |
|
|
|
d7c1162e9d
|
make plain and omp test consistent
|
2020-08-09 07:12:56 -04:00 |
|
|
|
a27a03bc1a
|
now also test for global scalars and vectors and t_target for thermostats
|
2020-08-09 01:48:12 -04:00 |
|
|
|
b1e9b6d3fc
|
set variable for checking thermostat target temperature
|
2020-08-09 01:33:37 -04:00 |
|
|
|
88f89c8f14
|
correctly read entire vector
|
2020-08-09 01:27:56 -04:00 |
|
|
|
62a501ebda
|
store cumulative energy change in restart file
|
2020-08-09 01:27:14 -04:00 |
|
|
|
e94d1c5537
|
add function to query whether ErrorStats class has data
|
2020-08-09 01:01:35 -04:00 |
|
|
|
2edad432ce
|
add support for storing a global scalar and global vector
|
2020-08-09 00:03:43 -04:00 |
|
|
|
4b5bc8f63b
|
some more fix tests
|
2020-08-08 23:14:16 -04:00 |
|
|
|
6276e72509
|
also check fix styles. properly detect upper case.
|
2020-08-08 23:13:57 -04:00 |
|
|
|
511944d9bd
|
add a first set of tests for timestepping fixes
|
2020-08-08 22:54:58 -04:00 |
|
|
|
faac18ffd2
|
add tester tool for timestep related fixes: integrators, thermostats, force manipulations, constraints
|
2020-08-08 22:54:17 -04:00 |
|
|
|
0ce43efc34
|
reorder folders, so that the fast tests are run first
|
2020-08-08 22:52:41 -04:00 |
|
|
|
6cea5a9aef
|
added missing restart_settings() in morse/soft
|
2020-08-08 17:11:25 -04:00 |
|
|
|
9bbd6099af
|
unit tests for /soft pair styles
|
2020-08-08 16:30:27 -04:00 |
|
|
|
f69dd734b2
|
update format
|
2020-08-08 14:48:11 -04:00 |
|
|
|
d0720794a6
|
Replaced mistakenly dropped line
|
2020-08-08 09:24:37 -06:00 |
|
|
|
41904f7946
|
Added cautionary comments
|
2020-08-08 09:15:56 -06:00 |
|
|
|
2775b93789
|
Merge pull request #2282 from akohlmey/more-unit-tests
Add more unit tests for pair and kspace styles
|
2020-08-07 19:06:44 -04:00 |
|
|
|
54b933164f
|
tweak epsilon
|
2020-08-07 18:34:39 -04:00 |
|
|
|
7aae5ba5d1
|
set molecule ids for testing interlayer potentials
|
2020-08-07 18:34:25 -04:00 |
|
|
|
17b7476217
|
avoid sqrt computation on cutoffs. make single functions consistent with compute
|
2020-08-07 18:34:10 -04:00 |
|
|
|
9f469623c0
|
add test for lj/smooth/linear and gaus/cut
|
2020-08-07 18:13:58 -04:00 |
|
|
|
e169a5c785
|
add tests for pair style coul/streitz
|
2020-08-07 18:06:57 -04:00 |
|
|
|
a17633bd20
|
use open_potential in pair style coul/streitz
|
2020-08-07 18:06:43 -04:00 |
|
