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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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66271448ae
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Merge pull request #2167 from Vsevak/master
Update GPU CMake and Makefile scripts for ROCm v3.5
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2020-06-26 13:43:32 -04:00 |
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f9a202288c
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Add missing kmod package to AMD ROCm container
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2020-06-26 13:09:16 -04:00 |
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3c19a49605
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Merge pull request #2190 from akohlmey/more-fmtlib-uses
Reduce use of local print buffers, simplify output handling with std::string and fmtlib
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2020-06-26 12:08:46 -04:00 |
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40b62e11b1
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add comment requested by @sjplimp
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2020-06-26 11:14:40 -04:00 |
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bdb4cc561c
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add update README files
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2020-06-26 11:11:59 -04:00 |
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74fc64395f
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output summary simplifications
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2020-06-26 10:54:25 -04:00 |
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f56563c747
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simplify output handling in Finish class
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2020-06-26 08:04:07 -04:00 |
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c4855d95e7
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more use of utils::logmesg() and {fmt}
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2020-06-26 07:23:22 -04:00 |
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24c3f1f752
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fix logic bug triggering failures to read files without UNITS: tag
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2020-06-26 07:21:10 -04:00 |
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d4148b1b80
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set real units in cmap files
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2020-06-26 07:20:42 -04:00 |
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f2a4d12f7e
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more output simplification with fmtlib, std::string, and utils::logmesg()
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2020-06-25 23:48:17 -04:00 |
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84ec2cc39b
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simplify more code with std::string and fmtlib
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2020-06-25 23:13:28 -04:00 |
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