|
|
8c50f56548
|
add unit test for TextFileReader class
|
2021-04-24 00:31:46 -04:00 |
|
|
|
9cdd926763
|
remove excess quotes
|
2021-04-23 19:19:41 -04:00 |
|
|
|
a438c2bc7b
|
tweak unit test YAML epsilon values for GPU mixed precision tests to pass
|
2021-04-23 05:43:03 -04:00 |
|
|
|
a49d783e16
|
check formatting and multiple arguments when using utils::logmesg()
|
2021-04-22 05:44:35 -04:00 |
|
|
|
7e2d40c5fa
|
Merge pull request #2642 from rbberger/balance_tests
MPI balancing testing
|
2021-04-21 16:00:01 -04:00 |
|
|
|
1656661fc2
|
Disable rcb_min_size test
|
2021-04-21 11:17:32 -04:00 |
|
|
|
9b59e901bc
|
update reax/c tests. disable OpenMP tests as that code is broken.
|
2021-04-21 09:54:59 -04:00 |
|
|
|
d2008aa362
|
add test for reaxff using coulomb tabulation
|
2021-04-21 01:19:45 -04:00 |
|
|
|
08f4c30051
|
Merge branch 'master' into refactor-reaxff-parser
|
2021-04-20 20:52:18 -04:00 |
|
|
|
2e01bb8f62
|
Merge pull request #2713 from rbberger/collected_small_changes
Collected small changes
|
2021-04-20 20:40:49 -04:00 |
|
|
|
b014e8b94f
|
revert standard reax/c test
|
2021-04-20 17:15:52 -04:00 |
|
|
|
7696d0f84c
|
Add ENVIRONMENT to RunLammps test
|
2021-04-20 15:40:59 -04:00 |
|
|
|
c543815692
|
small tweaks
|
2021-04-20 15:28:42 -04:00 |
|
|
|
daaebd55a6
|
add QEQ parameter file
|
2021-04-20 14:56:27 -04:00 |
|
|
|
678e243430
|
small update of unit test inputs
|
2021-04-20 14:54:14 -04:00 |
|
|
|
ae570c05d8
|
we don't need to hardcode pair styles to skip specific tests, but use YAML file for it
|
2021-04-20 14:53:44 -04:00 |
|
|
|
fec12020ac
|
add unit tests for fix qeq/point and fix qeq/shielded
|
2021-04-20 14:52:29 -04:00 |
|
|
|
fcf17a709e
|
Don't store group if initial assignment failed
|
2021-04-20 14:24:07 -04:00 |
|
|
|
8826e962de
|
Add info message when death test is skipped
|
2021-04-20 14:06:08 -04:00 |
|
|
|
a6efdf9b9f
|
Clean up molecule files creation
|
2021-04-19 15:14:01 -04:00 |
|
|
|
bc4b4147ef
|
Avoid filename collisions with AtomStyles test
|
2021-04-19 14:57:41 -04:00 |
|
|
|
c46f1b5241
|
modify tests for hybrid pair styles to include some pair_coeff none settings
|
2021-04-19 08:51:53 -04:00 |
|
|
|
f3eb577b3b
|
update hybrid tests, enable test for hybrid with CPU neigh list and no multiples of the same style
|
2021-04-19 01:14:25 -04:00 |
|
|
|
9469cba081
|
enable GPU unit test for pair style lj/charmm/coul/charmm
|
2021-04-19 00:34:22 -04:00 |
|
|
|
f1680b0fdd
|
enable unit test runs on the GPU for tersoff and tersoff/zbl
|
2021-04-18 20:43:48 -04:00 |
|
|
|
f07fa3d266
|
Merge pull request #2704 from rbberger/compress_package
More refactoring of COMPRESS package
|
2021-04-12 23:01:35 -04:00 |
|
|
|
dba3cce883
|
Make dump xyz/gz, xyz/zstd compatible to 'buffer no' option
|
2021-04-12 20:03:58 -04:00 |
|
|
|
47814292a1
|
Make dump cfg/gz, cfg/zstd compatible to 'buffer no' option
|
2021-04-12 19:57:27 -04:00 |
|
|
|
0ca9f2e8a0
|
Merge pull request #2699 from yury-lysogorskiy/feature/user-pace
USER-PACE pair_style integration into LAMMPS
|
2021-04-12 17:05:40 -04:00 |
|
|
|
d88cf587b2
|
add pair style coul/cut/global and fix restart/data bugs in coul/cut
|
2021-04-10 00:25:00 -04:00 |
|
|
|
0628bb89ce
|
Merge branch 'master' into pair-hybrid-scaled
|
2021-04-09 22:21:16 -04:00 |
|
|
|
c16e4f241f
|
replace "leaky" call to putenv() with setenv() on non-windows platforms
|
2021-04-09 20:37:01 -04:00 |
|
|
|
a69c5a5cae
|
fix bugs in shell putenv and getenv style variables. add more unit tests.
|
2021-04-09 20:19:04 -04:00 |
|
|
|
e5ee210f58
|
Make dump atom/gz, atom/zstd compatible to 'buffer no' option
|
2021-04-09 18:02:55 -04:00 |
|
|
|
242881af55
|
Make dump custom/gz, custom/zstd compatible to 'buffer no' option
|
2021-04-09 17:46:59 -04:00 |
|
|
|
511f64fde4
|
Update dump custom/gz
|
2021-04-09 16:36:30 -04:00 |
|
|
|
c17ee12989
|
Update dump xyz/gz
|
2021-04-09 15:57:17 -04:00 |
|
|
|
cf41ea6faf
|
Update dump local and local/gz
|
2021-04-09 15:42:28 -04:00 |
|
|
|
d19cd8fb11
|
Fix test
|
2021-04-09 14:49:45 -04:00 |
|
|
|
dc71d80306
|
Add dump local tests
|
2021-04-09 14:49:07 -04:00 |
|
|
|
2682663df6
|
Use GzFileWriter in dump cfg/gz
|
2021-04-09 11:41:45 -04:00 |
|
|
|
7b53ce572c
|
Merge branch 'master' into compress_package
|
2021-04-09 10:58:39 -04:00 |
|
|
|
08471cb88e
|
update path to updated log file
|
2021-04-09 10:29:36 -04:00 |
|
|
|
73a33abb44
|
add unit test for hybrid/scaled
|
2021-04-09 00:32:06 -04:00 |
|
|
|
492ddbbcfa
|
simplify
|
2021-04-08 09:32:24 -04:00 |
|
|
|
74a3796418
|
avoid ambiguous precedence through using parentheses. update unit test reference
|
2021-04-08 09:29:18 -04:00 |
|
|
|
8a233a5ec7
|
add unit test reference data for USER-PACE
|
2021-04-07 19:30:38 -04:00 |
|
|
|
6569c2e434
|
Merge pull request #2694 from akohlmey/neighlist-interface-updates
Neighbor list library/python interface improvements
|
2021-04-07 16:25:38 -04:00 |
|
|
|
5bdf032035
|
Merge pull request #2308 from akohlmey/gpu-unittest
Add support for testing pair styles in the GPU package
|
2021-04-07 15:03:03 -04:00 |
|
|
|
7b18bc1fec
|
correctly handle r-RESPA for lj/class2 and lj/class2/gpu
|
2021-04-07 14:26:27 -04:00 |
|
