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dd61ac80f7
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simplify lammps.cpp using {fmt} and utils::logmesg()
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2020-05-27 04:52:21 -04:00 |
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b208e39ba7
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remove obsolete c++98 workaround warning
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2020-05-27 04:30:12 -04:00 |
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29bd22a7ea
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add tests for eam/cd and eim
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2020-05-26 21:08:39 -04:00 |
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7f699e9233
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fix verbosity handling issue in pair style tests
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2020-05-26 21:08:26 -04:00 |
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2e3f03f9ca
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remove pair style eam/cd/omp which seems broken beyond repair
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2020-05-26 20:55:57 -04:00 |
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e01e72cc8e
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Formatting
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2020-05-26 20:29:09 -04:00 |
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5e4ce8d03c
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Use Error::one in PotentialFileReader
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2020-05-26 20:27:16 -04:00 |
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13942a4d20
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Use PotentialFileReader in PairComb
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2020-05-26 20:23:28 -04:00 |
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c302c0bca2
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Add PotentialFileReader and use it in PairSW
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2020-05-26 20:10:48 -04:00 |
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541ab46e97
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add tests for comb and comb3
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2020-05-26 19:58:24 -04:00 |
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ff3ebd4f6a
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fix two memory allocation/deallocation bugs in pair style comb3
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2020-05-26 19:56:28 -04:00 |
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151d1fb42b
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cosmetic updates
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2020-05-26 19:55:54 -04:00 |
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f1685afaa7
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correct logic and also skip for USER-OMP
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2020-05-26 18:42:47 -04:00 |
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c91cad5155
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add test for bop
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2020-05-26 18:36:33 -04:00 |
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0f8ff07da2
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skip over newton_pair == off tests if newton_pair is forced to be on
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2020-05-26 18:36:22 -04:00 |
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dff78c19aa
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add tests for pair styles adp, atm, sw and tersoff and new data/input
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2020-05-26 18:22:21 -04:00 |
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74249380ec
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Add count method to ValueTokenizer
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2020-05-26 16:30:46 -04:00 |
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4a2ddb2c5e
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restore required header
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2020-05-26 15:22:03 -04:00 |
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b5b71bbb92
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(re-)add example uses of {fmt}
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2020-05-26 15:16:35 -04:00 |
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56cb761b04
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add fmtlib as copy. too many complications from keeping it in a separate dir.
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2020-05-26 15:15:53 -04:00 |
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5d6c18dbed
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one more correction for cmake --build
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2020-05-26 12:29:03 -04:00 |
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31a3e84950
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correct documentation about cmake --build with targets
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2020-05-26 12:26:44 -04:00 |
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bc5c267630
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Reverted to using a threshold much smaller than 1e-6 for zero inertia moments
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2020-05-25 23:37:49 -05:00 |
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042cfc521b
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cmake: allow to overwrite GTest URL for offline machines
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2020-05-24 19:38:19 -06:00 |
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18320ded89
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image correction for fragment location
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2020-05-24 14:47:50 -06:00 |
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375fb4b314
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bond/react: change 'general name' for method
and update contact info
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2020-05-23 23:32:49 -06:00 |
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faec8ac2be
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correctly update dihedral constraint
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2020-05-23 23:22:56 -06:00 |
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60e0a8a6a8
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Update fix_bond_react.rst
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2020-05-23 23:12:16 -06:00 |
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4250def29a
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dihedral constraint: fragment support
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2020-05-23 22:58:37 -06:00 |
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093f981719
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Improved the way body inertia moments are checked if they are zero when updating body quaterions in fix rigid/nve
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2020-05-23 23:52:00 -05:00 |
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74d58778b4
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angle constraint: fragment support
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2020-05-23 22:29:14 -06:00 |
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a64a9c1253
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distance constraint: fragment support
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2020-05-23 22:13:20 -06:00 |
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6d11515ad0
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scale factors in constructor only. Issue with successive fresh runs
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2020-05-22 14:35:32 -05:00 |
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1add74b8f7
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save diameter and charge scale for restart. Need a switch te default values to 1 during init
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2020-05-22 14:04:51 -05:00 |
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5e3fe19756
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Merge pull request #2101 from rbberger/unittest_compilation_bugfix
Make sure include directories are passed to test binaries
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2020-05-21 15:45:05 -04:00 |
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73b537f6c3
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Make sure include directories are passed to test binaries
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2020-05-21 15:06:08 -04:00 |
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8de046270e
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Merge pull request #2100 from akohlmey/respa-related-fixes-and-unittest
Add basic unit test for r-RESPA and some related bugfixes
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2020-05-21 13:09:37 -04:00 |
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8e92530e79
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add code owners for unit tests
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2020-05-21 11:34:15 -04:00 |
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4f44159d56
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add a test for r-RESPA (only with newton on and for plain styles for now)
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2020-05-21 11:17:49 -04:00 |
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0788a8ee4f
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only collect the per-atom data specific to this test to compare against total pe.
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2020-05-21 11:06:11 -04:00 |
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799b676f89
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must skip corresponding per-atom data accumulation if compute_flag for pair or kspace is 0
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2020-05-21 11:05:16 -04:00 |
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2371db3242
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add missing "reciprocal"
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2020-05-21 07:41:07 -04:00 |
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2dad3cbb2f
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update false positives list for time units correction to the docs
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2020-05-21 01:37:11 -04:00 |
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b8544de37b
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tweak error margin
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2020-05-21 01:30:04 -04:00 |
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f9e57392f3
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properly honor verbose/no-verbose run flag
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2020-05-21 01:14:02 -04:00 |
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4eca3c46a6
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fix bug that messes up r-RESPA from some strange reason.
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2020-05-21 01:13:48 -04:00 |
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e784afd60f
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use proper units (fmsec -> fs, psec -> ps and so on)
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2020-05-21 01:13:15 -04:00 |
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293bfa0485
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fix typo
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2020-05-21 01:13:03 -04:00 |
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4868f5fdfc
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update
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2020-05-20 22:04:00 -04:00 |
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3d567c14ef
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Revert changes to be more C-like for Steve
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2020-05-20 18:00:01 -04:00 |
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