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f958cacbb4
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temporarily add atom style full to list of dependencies for Pair::single() test
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2020-06-29 19:36:06 -04:00 |
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ce4ca0e640
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tweak epsilon to make test pass with optimization
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2020-06-29 19:35:02 -04:00 |
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a73f1d4f03
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Merge pull request #2200 from akohlmey/next_lammps_version
Update version strings for next patch release
patch_30Jun2020
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2020-06-29 14:24:02 -04:00 |
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88a574ff8c
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Merge pull request #2201 from akohlmey/more-fmtlib-use
Make more use of fmtlib and utils::logmesg()
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2020-06-29 13:45:43 -04:00 |
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5c08ce0818
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nb3b/harmonic parameters are in real units
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2020-06-29 13:28:32 -04:00 |
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3eda735d29
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Merge branch 'master' into more-fmtlib-use
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2020-06-29 13:04:22 -04:00 |
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6ace98b64e
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simplifications in REPLICA
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2020-06-29 12:35:20 -04:00 |
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5263e457cb
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Merge pull request #2199 from akohlmey/more-internal-convenience
More application of fix/compute simplification
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2020-06-29 12:33:51 -04:00 |
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1e6e237883
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avoid bogus error exit when openting potential files without units
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2020-06-29 11:58:26 -04:00 |
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e6c4036a62
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Merge branch 'master' into more-internal-convenience
# Conflicts:
# src/group.cpp
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2020-06-29 11:50:43 -04:00 |
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96d943513e
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more output cleanup in MISC, MLIAP, MOLECULE, and POEMS
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2020-06-29 11:48:54 -04:00 |
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d84a47707b
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Merge pull request #2198 from akohlmey/more-unit-convert-support
Add metal2real or real2metal unit conversion support to a few more pair styles
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2020-06-29 11:19:37 -04:00 |
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9c762b96a6
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Merge pull request #2188 from stanmoore1/kk_snap_ice
Add workaround in Kokkos PairSnap for gcc compiler bug
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2020-06-29 10:56:06 -04:00 |
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f46ba32627
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Merge pull request #2195 from jrgissing/bond/react-reformat
Bond/react reformat
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2020-06-29 10:12:29 -04:00 |
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6de33bc676
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Merge pull request #7 from charlessievers/kk_snap_ice
remove jalloy
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2020-06-29 08:04:05 -06:00 |
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5e183ecb33
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simplify in MANYBODY and MC package
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2020-06-29 08:32:51 -04:00 |
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7de4655e69
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simplify output in KSPACE package
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2020-06-29 08:17:27 -04:00 |
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b1d4ca2b03
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simplify class2 dihedral and improper
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2020-06-29 01:09:43 -04:00 |
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5e8a877f55
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simplify pppm init output
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2020-06-29 00:59:33 -04:00 |
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385d239b9e
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small tweak for passing r-RESPA tests with coulomb table
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2020-06-29 00:59:01 -04:00 |
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ab04416bfd
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fix typo
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2020-06-29 00:10:34 -04:00 |
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3a0ae83c96
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apply simplifications to standard packages
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2020-06-29 00:06:28 -04:00 |
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a1c0b78a3a
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final set of styles in the src folder to be simplified
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2020-06-28 23:25:37 -04:00 |
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5585e3187f
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step version strings for next patch release
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2020-06-28 19:30:24 -04:00 |
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f94eeece72
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Update group.h
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2020-06-28 19:22:45 -04:00 |
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3cd1341e64
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make more use of convenience functions for adding fixes and computes
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2020-06-28 18:57:22 -04:00 |
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df29364be8
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simplify find/delete fix/compute functions in modify.cpp
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2020-06-28 18:39:19 -04:00 |
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f670464a3e
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use simplified group->assign
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2020-06-28 18:02:35 -04:00 |
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f0a983b465
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add group::assign convenience version
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2020-06-28 17:46:08 -04:00 |
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5911ad49ba
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use symlink instead of copy of the potential file
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2020-06-28 16:50:39 -04:00 |
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435ac9078b
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add unit conversion to pair styles eim, gw, gw/zbl, and nb3b/harmonic
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2020-06-28 16:49:23 -04:00 |
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3044d83c5e
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Update fix_bond_react.cpp
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2020-06-27 14:00:53 -06:00 |
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9afbc71802
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only check for consistent cutoff and return it when flagged as kspace compatible
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2020-06-27 10:19:57 -04:00 |
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5be366bfae
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Update group.h
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2020-06-26 23:15:54 -06:00 |
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ac05bb7786
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Update fix_bond_react.cpp
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2020-06-26 22:48:49 -06:00 |
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62a7cd0693
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more accurate dummy variable name
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2020-06-26 22:15:31 -06:00 |
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e7f147a27b
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bond/react:group->assign convenient version
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2020-06-26 21:37:46 -06:00 |
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7f05c578f5
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add group::assign convenience version
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2020-06-26 21:36:12 -06:00 |
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77a6c7b7dc
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bond/react:new add_fix format
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2020-06-26 20:50:30 -06:00 |
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51174d4ad1
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Merge pull request #2192 from rbberger/permission_check_update
Simplify permission check tool: git only stores executable bit
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2020-06-26 19:34:17 -04:00 |
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ec58267a71
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update code owners
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2020-06-26 19:16:35 -04:00 |
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fd66f32a83
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Merge pull request #2191 from akohlmey/simpler-add-fix-compute
Simplify adding fixes and computes from inside LAMMPS
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2020-06-26 17:29:23 -04:00 |
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21462ede4b
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Simplify tool: git only stores executable bit
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2020-06-26 17:03:10 -04:00 |
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2c815bf3bb
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fix formatting bug
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2020-06-26 16:22:27 -04:00 |
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91502b8bf6
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more simplification
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2020-06-26 16:22:19 -04:00 |
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41d62b8b8b
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update temp and press compute creation in temperature and similar fixes
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2020-06-26 16:02:14 -04:00 |
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a5651acb49
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must not forget to generate compute ids and store them.
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2020-06-26 15:42:37 -04:00 |
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1ea0eca2a5
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add convenience functions to modify to simplify creation of fixes and computes
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2020-06-26 14:49:53 -04:00 |
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7318dd06d3
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simplify
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2020-06-26 14:04:38 -04:00 |
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05f310ef35
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move misplaced neighbor list print log out output call
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2020-06-26 14:04:32 -04:00 |
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