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265 Commits

Author SHA1 Message Date
Axel Kohlmeyer 0522e3d7b6
a few more unittest tweaks 2020-09-17 11:11:44 -04:00
Axel Kohlmeyer 00641f9f24
relax epsilon a little for passing cross-platform tests 2020-09-17 11:01:59 -04:00
Axel Kohlmeyer e2fc70da62
Merge branch 'master' into collected-small-changes 2020-09-17 06:51:21 -04:00
Axel Kohlmeyer b9919b72d7
make MSM test w/o PBC run faster 2020-09-16 23:36:17 -04:00
Axel Kohlmeyer 0931cdd109
relax epsilon for rigid body integrators 2020-09-16 14:07:28 -04:00
Axel Kohlmeyer 981d60f1bd
update rigid tests for new eigensolver 2020-09-15 22:47:52 -04:00
Axel Kohlmeyer 0f6a34775c
Merge branch 'master' into symbolic-atom-constants 2020-09-15 17:44:31 -04:00
Axel Kohlmeyer 618b08dcfc
Merge branch 'master' into symbolic-atom-constants 2020-09-15 14:58:13 -04:00
Axel Kohlmeyer 3dd3c6a2a5
redo fix for class member shadowing while avoiding overflowing levels 2020-09-15 14:48:55 -04:00
Axel Kohlmeyer b5832191d8
Merge pull request #2364 from akohlmey/force-test-bugfix 
Force style unit test template bugfix
 2020-09-15 13:40:13 -04:00
Axel Kohlmeyer e30864431f
add test for missing quartic bond style 2020-09-15 10:12:18 -04:00
Axel Kohlmeyer 238730b13d
update epsilon 2020-09-15 09:55:58 -04:00
Axel Kohlmeyer 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
Axel Kohlmeyer 69962b4de5
add test for MSM kspace without periodic boundaries 2020-09-12 11:10:38 -04:00
Axel Kohlmeyer 47b3039b28
update unit tests, too 2020-09-11 19:24:32 -04:00
Axel Kohlmeyer 2ffb5ddd5a
add kspace dependency to coul/streitz/long test 2020-09-01 17:34:08 -04:00
Axel Kohlmeyer b1cca2cf74
update reference data for molecular test with pair style beck 2020-08-27 19:00:20 -04:00
Axel Kohlmeyer fa13e23f7a
add atomic test for gauss pair style 2020-08-27 17:41:25 -04:00
Axel Kohlmeyer fdb726629f
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
 2020-08-27 17:14:05 -04:00
Axel Kohlmeyer 14b66d1f84
tweak test tolerance of reax/c tests for running on ubuntu 18.04 2020-08-25 12:15:19 -04:00
Axel Kohlmeyer 47a44732e7
add test for fix restrain 2020-08-23 15:29:58 -04:00
Axel Kohlmeyer fb634658de
add tests for a few more force manipulation fixes 2020-08-23 07:01:38 -04:00
Axel Kohlmeyer c503bba008
add custom pair style tests for reax/c and edip/multi 2020-08-23 06:44:33 -04:00
Axel Kohlmeyer 0fb8f6e779
add test for pair style momb 2020-08-22 23:15:20 -04:00
Axel Kohlmeyer 66b17fd2ce
dispersion only tests for buckingham 2020-08-22 23:03:20 -04:00
Axel Kohlmeyer 3def826dbe
add more tests for variants using long-range dispersion pair styles 2020-08-22 22:55:15 -04:00
Axel Kohlmeyer c8f2634b44
add tests for tabulated msm coulomb 2020-08-22 22:08:08 -04:00
Axel Kohlmeyer e78100bdba
add (partial) tests for pair styles dpd and dpd/tstat 2020-08-22 22:00:13 -04:00
Axel Kohlmeyer 4c46119a48
Merge pull request #2280 from lammps/gridcomm-tiled 
Support for tiled decompositions in PPPM
 2020-08-21 00:16:20 -04:00
Axel Kohlmeyer 42018d3b35
add dispersion only kspace style tests 2020-08-20 23:42:23 -04:00
Axel Kohlmeyer a742db2369
add a couple of kspace tests using tiled communication 2020-08-20 18:08:10 -04:00
Axel Kohlmeyer cd7ba1d007
Merge branch 'master' into more-fix-tests 2020-08-20 16:41:29 -04:00
Axel Kohlmeyer f0335fabb1
Merge pull request #2295 from akohlmey/add-fix-momentum-chunk 
Add fix momentum/chunk
 2020-08-20 16:40:51 -04:00
Axel Kohlmeyer 5306b39251
add tests for a few more wall fixes 2020-08-20 15:42:00 -04:00
Axel Kohlmeyer 56d00e115d
add more tests for fixes 2020-08-20 15:32:47 -04:00
Axel Kohlmeyer ba00626764
more force adding fix tests 2020-08-20 10:59:39 -04:00
Axel Kohlmeyer e72ea35c40
add tests for a bunch of rigid fixes 2020-08-20 10:10:25 -04:00
Axel Kohlmeyer ca7fa2aeef
make names of fix-timestep inputs consistent with the rest 2020-08-20 09:25:40 -04:00
Axel Kohlmeyer 20c24b1f3b
add tests for momentum fixes and nve/limit 2020-08-19 15:08:46 -04:00
Axel Kohlmeyer b1fbee9bd0
skip testing fix nve/limit for r-RESPA as it is not compatible by design 2020-08-19 15:08:32 -04:00
Axel Kohlmeyer 1413e61553
tweak test presision so it passes with more compilers 2020-08-19 00:59:50 -04:00
Axel Kohlmeyer 5050538d59
add tests for addforce and aveforce fixes 2020-08-11 21:00:16 -04:00
Axel Kohlmeyer 4cfc920d65
remove unused variable 2020-08-11 19:58:51 -04:00
Axel Kohlmeyer 51a7038dbf
Merge branch 'master' into fix-tester 2020-08-11 16:14:27 -04:00
Axel Kohlmeyer 11af732aab
tweak precision for edip test 2020-08-11 15:43:03 -04:00
Axel Kohlmeyer 65d9eef707
add test for pair style extep 2020-08-11 09:57:32 -04:00
Axel Kohlmeyer 6b84cd1c48
add test for pair style morse/smooth/linear 2020-08-11 09:57:23 -04:00
Axel Kohlmeyer 5c0ec78cd2
add test for pair style e3b 2020-08-11 08:57:40 -04:00
Axel Kohlmeyer 172435b662
add tests for lj/expand/coul/long 2020-08-11 08:38:42 -04:00
abhishandy 5ee4346700 fixed test for tip4p_long_soft, and mentioned the required coefficients for coul/*/soft sub-styles 2020-08-10 17:16:07 -04:00