|
|
f17ac30875
|
Merge pull request #2590 from markc242/relres-update
New pair style lj/relres
|
2021-03-08 19:53:03 -05:00 |
|
|
|
5407d2968a
|
update unit test reference
|
2021-02-28 23:33:05 -05:00 |
|
|
|
e75f1f2f82
|
Merge branch 'master' into relres-update
|
2021-02-28 23:20:44 -05:00 |
|
|
|
30d15b9b22
|
test for extract parameters in unit tests
|
2021-02-28 11:59:17 -05:00 |
|
|
|
03559dfe21
|
add tests for dihedral and improper style hybrid
|
2021-02-24 20:51:05 -05:00 |
|
|
|
a0a865643e
|
add missing coefficiencts to data file. no more need to set afterwards
|
2021-02-24 20:42:25 -05:00 |
|
|
|
2d1dcc95a6
|
update refrence data for impropers
|
2021-02-24 19:49:42 -05:00 |
|
|
|
a910c08b57
|
correct input
|
2021-02-24 19:39:14 -05:00 |
|
|
|
9fbec51ac6
|
update reference data
|
2021-02-24 19:34:39 -05:00 |
|
|
|
bd7c37d539
|
CHARMM dihedral styles require a matching pair style. add code for that.
|
2021-02-24 19:34:15 -05:00 |
|
|
|
cf9255a90d
|
avoid problems testing dihedrals and impropers
|
2021-02-24 18:37:58 -05:00 |
|
|
|
d81ca27e96
|
align tester sources with current state of other testers
|
2021-02-24 17:31:09 -05:00 |
|
|
|
c45658f1c7
|
Merge branch 'master' into improper-tester
|
2021-02-24 17:08:34 -05:00 |
|
|
|
b75f046146
|
update pair_coeff in lj/relres unit test to FG and CG atoms
|
2021-02-09 09:47:32 -05:00 |
|
|
|
23acba4184
|
add simple pair style unit test input
|
2021-02-09 08:42:47 -05:00 |
|
|
|
065c4939ed
|
relax some unit test epsilons, so the tests pass on MacOS
|
2021-01-29 18:48:05 -05:00 |
|
|
|
8260fbd344
|
add unit test for wf/cut pair style
|
2021-01-28 03:48:39 -05:00 |
|
|
|
5e6411ea5a
|
Merge pull request #2514 from oywg11/tersoff-shift
Add a shift option to most Tersoff potential variants
|
2021-01-15 13:59:56 -05:00 |
|
|
|
59ef2e17ea
|
add eam/he pair style to distribution
|
2021-01-13 22:24:44 -05:00 |
|
|
|
412d1c1b72
|
rebless unit test data for tersoff shift bugfix
|
2021-01-11 04:21:23 -05:00 |
|
|
|
6bdf427522
|
add unit tests for tersoff pair styles used with shift keyword
|
2021-01-04 23:13:38 -05:00 |
|
|
|
384376bc51
|
increase precision of lj/cubic constants and document how to compute them
|
2020-12-18 22:33:56 -05:00 |
|
|
|
181b18beeb
|
tweak epsilon for better compiler compatibility
|
2020-12-17 07:21:17 -05:00 |
|
|
|
6671e7ba3c
|
relax some more unittest thresholds to reduce failures with crappy compilers
|
2020-12-15 20:37:14 -05:00 |
|
|
|
302d024909
|
Make reaxc test case less sensitive
|
2020-11-30 17:03:10 -05:00 |
|
|
|
bddbc516b5
|
Merge branch 'master' into collected-small-changes
|
2020-11-29 12:26:30 -05:00 |
|
|
|
569a000e6b
|
reformat unittest sources with clang-format
|
2020-11-25 16:51:41 -05:00 |
|
|
|
abdfcceab2
|
Merge branch 'master' into bond_gaussian
|
2020-11-25 15:50:54 -05:00 |
|
|
|
af179f9901
|
yaml file for angle gaussian
|
2020-11-14 17:20:13 +01:00 |
|
|
|
80d9b22105
|
yaml file for bond gaussian
|
2020-11-14 16:52:26 +01:00 |
|
|
|
2f3cbfed13
|
add CMake code to download and compile libyaml if not found locally
|
2020-11-10 17:58:26 -05:00 |
|
|
|
5159d255a7
|
update bundled fmtlib to version 7.1.0
|
2020-10-26 11:02:09 -04:00 |
|
|
|
adf74b3a22
|
use https://lammps.sandia.gov based URLs consistently
|
2020-10-21 16:45:30 -04:00 |
|
|
|
e23774ed56
|
include "pointers.h" to avoid include file name conflicts when compiling with USER-VTK enabled
|
2020-10-13 15:26:38 -04:00 |
|
|
|
8d0d7f4f55
|
Fix testers after API change
|
2020-10-05 21:53:38 -04:00 |
|
|
|
2ac83a0e84
|
Merge remote-tracking branch 'origin/master' into improper-tester
|
2020-10-05 21:35:42 -04:00 |
|
|
|
9c0808e95a
|
update unit tests for move of version string location
|
2020-09-19 15:00:03 -04:00 |
|
|
|
0522e3d7b6
|
a few more unittest tweaks
|
2020-09-17 11:11:44 -04:00 |
|
|
|
00641f9f24
|
relax epsilon a little for passing cross-platform tests
|
2020-09-17 11:01:59 -04:00 |
|
|
|
e2fc70da62
|
Merge branch 'master' into collected-small-changes
|
2020-09-17 06:51:21 -04:00 |
|
|
|
b9919b72d7
|
make MSM test w/o PBC run faster
|
2020-09-16 23:36:17 -04:00 |
|
|
|
0931cdd109
|
relax epsilon for rigid body integrators
|
2020-09-16 14:07:28 -04:00 |
|
|
|
981d60f1bd
|
update rigid tests for new eigensolver
|
2020-09-15 22:47:52 -04:00 |
|
|
|
0f6a34775c
|
Merge branch 'master' into symbolic-atom-constants
|
2020-09-15 17:44:31 -04:00 |
|
|
|
618b08dcfc
|
Merge branch 'master' into symbolic-atom-constants
|
2020-09-15 14:58:13 -04:00 |
|
|
|
3dd3c6a2a5
|
redo fix for class member shadowing while avoiding overflowing levels
|
2020-09-15 14:48:55 -04:00 |
|
|
|
b5832191d8
|
Merge pull request #2364 from akohlmey/force-test-bugfix
Force style unit test template bugfix
|
2020-09-15 13:40:13 -04:00 |
|
|
|
e30864431f
|
add test for missing quartic bond style
|
2020-09-15 10:12:18 -04:00 |
|
|
|
238730b13d
|
update epsilon
|
2020-09-15 09:55:58 -04:00 |
|
|
|
c6b6369d2d
|
fix bug in input script templates that would have the timestep setting overwritten by a units command
|
2020-09-15 09:46:57 -04:00 |
|
