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03559dfe21
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add tests for dihedral and improper style hybrid
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2021-02-24 20:51:05 -05:00 |
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a0a865643e
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add missing coefficiencts to data file. no more need to set afterwards
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2021-02-24 20:42:25 -05:00 |
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2d1dcc95a6
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update refrence data for impropers
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2021-02-24 19:49:42 -05:00 |
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a910c08b57
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correct input
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2021-02-24 19:39:14 -05:00 |
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9fbec51ac6
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update reference data
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2021-02-24 19:34:39 -05:00 |
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cf9255a90d
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avoid problems testing dihedrals and impropers
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2021-02-24 18:37:58 -05:00 |
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c45658f1c7
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Merge branch 'master' into improper-tester
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2021-02-24 17:08:34 -05:00 |
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b75f046146
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update pair_coeff in lj/relres unit test to FG and CG atoms
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2021-02-09 09:47:32 -05:00 |
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23acba4184
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add simple pair style unit test input
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2021-02-09 08:42:47 -05:00 |
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065c4939ed
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relax some unit test epsilons, so the tests pass on MacOS
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2021-01-29 18:48:05 -05:00 |
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8260fbd344
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add unit test for wf/cut pair style
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2021-01-28 03:48:39 -05:00 |
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5e6411ea5a
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Merge pull request #2514 from oywg11/tersoff-shift
Add a shift option to most Tersoff potential variants
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2021-01-15 13:59:56 -05:00 |
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59ef2e17ea
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add eam/he pair style to distribution
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2021-01-13 22:24:44 -05:00 |
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412d1c1b72
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rebless unit test data for tersoff shift bugfix
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2021-01-11 04:21:23 -05:00 |
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6bdf427522
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add unit tests for tersoff pair styles used with shift keyword
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2021-01-04 23:13:38 -05:00 |
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4c1f449350
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Moved brownian dynamics files to be in USER-BROWNIAN package
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2020-12-19 17:42:47 +00:00 |
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384376bc51
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increase precision of lj/cubic constants and document how to compute them
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2020-12-18 22:33:56 -05:00 |
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181b18beeb
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tweak epsilon for better compiler compatibility
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2020-12-17 07:21:17 -05:00 |
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6671e7ba3c
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relax some more unittest thresholds to reduce failures with crappy compilers
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2020-12-15 20:37:14 -05:00 |
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dab4c7409a
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Changes for pull request 2511.
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2020-12-09 21:04:23 +00:00 |
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6b51bf104a
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Added unit test for fix bd/sphere.
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2020-12-08 14:52:28 +00:00 |
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302d024909
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Make reaxc test case less sensitive
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2020-11-30 17:03:10 -05:00 |
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af179f9901
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yaml file for angle gaussian
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2020-11-14 17:20:13 +01:00 |
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80d9b22105
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yaml file for bond gaussian
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2020-11-14 16:52:26 +01:00 |
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2ac83a0e84
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Merge remote-tracking branch 'origin/master' into improper-tester
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2020-10-05 21:35:42 -04:00 |
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0522e3d7b6
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a few more unittest tweaks
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2020-09-17 11:11:44 -04:00 |
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00641f9f24
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relax epsilon a little for passing cross-platform tests
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2020-09-17 11:01:59 -04:00 |
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e2fc70da62
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Merge branch 'master' into collected-small-changes
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2020-09-17 06:51:21 -04:00 |
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b9919b72d7
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make MSM test w/o PBC run faster
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2020-09-16 23:36:17 -04:00 |
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0931cdd109
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relax epsilon for rigid body integrators
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2020-09-16 14:07:28 -04:00 |
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981d60f1bd
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update rigid tests for new eigensolver
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2020-09-15 22:47:52 -04:00 |
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3dd3c6a2a5
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redo fix for class member shadowing while avoiding overflowing levels
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2020-09-15 14:48:55 -04:00 |
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b5832191d8
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Merge pull request #2364 from akohlmey/force-test-bugfix
Force style unit test template bugfix
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2020-09-15 13:40:13 -04:00 |
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e30864431f
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add test for missing quartic bond style
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2020-09-15 10:12:18 -04:00 |
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238730b13d
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update epsilon
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2020-09-15 09:55:58 -04:00 |
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c6b6369d2d
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fix bug in input script templates that would have the timestep setting overwritten by a units command
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2020-09-15 09:46:57 -04:00 |
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69962b4de5
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add test for MSM kspace without periodic boundaries
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2020-09-12 11:10:38 -04:00 |
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e6d340aee1
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Merge branch 'master' into gpu-unittest
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2020-09-09 14:39:29 -04:00 |
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2ffb5ddd5a
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add kspace dependency to coul/streitz/long test
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2020-09-01 17:34:08 -04:00 |
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9b0c07f797
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remove undesired trailing whitespace
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2020-08-27 19:06:29 -04:00 |
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b1b9fe8d24
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Merge branch 'gpu-bugfix' into gpu-unittest
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2020-08-27 19:01:02 -04:00 |
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b1cca2cf74
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update reference data for molecular test with pair style beck
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2020-08-27 19:00:20 -04:00 |
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d0cffd83af
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Merge branch 'gpu-bugfix' into gpu-unittest
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2020-08-27 18:01:27 -04:00 |
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fa13e23f7a
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add atomic test for gauss pair style
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2020-08-27 17:41:25 -04:00 |
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fdb726629f
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revert "fix" for pair style beck/gpu and correct beck and beck/omp instead
we should consistently apply factor_lj for both, force and energy, or not
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2020-08-27 17:14:05 -04:00 |
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14b66d1f84
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tweak test tolerance of reax/c tests for running on ubuntu 18.04
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2020-08-25 12:15:19 -04:00 |
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13cf665712
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update pair style unit test input files to be compatible with testing GPU package styles
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2020-08-23 21:47:17 -04:00 |
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47a44732e7
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add test for fix restrain
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2020-08-23 15:29:58 -04:00 |
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fb634658de
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add tests for a few more force manipulation fixes
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2020-08-23 07:01:38 -04:00 |
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c503bba008
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add custom pair style tests for reax/c and edip/multi
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2020-08-23 06:44:33 -04:00 |
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