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19ee89fa10
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use a hard error instead of changing settings without updating the underlying data structures controlled by it
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2020-06-30 16:33:32 -04:00 |
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ad38b5d306
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whitespace fixes
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2020-06-30 16:32:41 -04:00 |
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edfb4076ff
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remove dead code and unused variables
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2020-06-30 16:32:30 -04:00 |
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eafcc06670
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secs -> seconds
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2020-06-30 13:56:35 -04:00 |
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d4c7455197
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reduce output precision
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2020-06-30 13:49:50 -04:00 |
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b34b58c713
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must not delete atom substyles twice
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2020-06-30 13:27:27 -04:00 |
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cccd04f46b
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2020-06-30 12:36:06 -04:00 |
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7488f22981
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reduce excess precision in some output data
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2020-06-30 10:11:52 -04:00 |
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0f094c2501
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Add PyYAML to Fedora 32 container
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2020-06-30 10:05:14 -04:00 |
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af2e1bf7c6
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Update Ubuntu 18.04 GPU container
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2020-06-30 09:38:28 -04:00 |
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2a2219d049
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reduce excess precision in some output data
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2020-06-30 00:37:32 -04:00 |
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911b95fdc9
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std::string.find_last_of() wants a string not a character as argument
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2020-06-29 23:26:01 -04:00 |
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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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a6cd4a935e
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Replace accumulated displacement by accumulated force for tangential force in styles mindlin and mindlin_rescale. Change documentation accordingly
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2020-06-27 01:17:46 -05:00 |
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b75d9b8224
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bond/react: RMSD constraint docs
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2020-06-26 23:43:08 -06:00 |
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6a68715d7b
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bond/react:RMSD constraint
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2020-06-26 23:33:40 -06:00 |
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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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