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543371374a
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typo fix
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2020-07-03 11:42:31 -04:00 |
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ab785e8a89
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Add Coulomb sections in TIP4P page
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2020-07-03 11:37:11 -04:00 |
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52b92e743e
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Add missing reference
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2020-07-03 11:33:51 -04:00 |
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791bb9f6d5
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Update mentions of soft variants
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2020-07-01 17:14:30 -04:00 |
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0a18c52414
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Split pair_lj.rst into three files
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2020-07-01 14:27:06 -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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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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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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e4a3a518f7
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more use of fmtlib and std::string
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2020-06-25 22:50:38 -04:00 |
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4816c5c7cc
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simplify
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2020-06-25 21:13:22 -04:00 |
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3c78ad0a70
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make more use of std::string and fmtlib where beneficial
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2020-06-25 21:13:14 -04:00 |
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8caa3e188c
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remove debug code
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2020-06-25 21:11:39 -04:00 |
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d46a1254e4
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remove non-ASCII characters.
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2020-06-25 21:11:32 -04:00 |
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79c0dda0d6
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Merge pull request #2187 from Vsevak/tip4p_pressure_fix
Fix virial computation in GPU accelerated TIP4P
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2020-06-25 20:42:48 -04:00 |
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d55a061286
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Merge pull request #2183 from akohlmey/pair-potential-file-unit-convert
Transparently convert supported potential files from metal to real units
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2020-06-25 19:31:52 -04:00 |
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e6b3611c2d
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Update ROCm container to version 3.5
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2020-06-25 19:05:28 -04:00 |
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284efadf9b
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adjust USER-QTB examples to match more closely with LAMMPS' style. add log files.
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2020-06-25 17:22:16 -04:00 |
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d926274911
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Merge branch 'qtb_example' of github.com:stanmoore1/lammps into pair-potential-file-unit-convert
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2020-06-25 17:06:38 -04:00 |
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0fc87dff1a
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add conversion support to eam variants for KOKKOS
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2020-06-25 17:03:17 -04:00 |
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b665ca3bd9
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apply the same clamping of "p" to eam/opt that is used in eam
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2020-06-25 16:44:08 -04:00 |
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d9f07cef25
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document automatic unit conversion with units and pair_coeff commands
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2020-06-25 16:05:20 -04:00 |
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c989db60a7
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refactor EAM family of potentials to convert the potential data and leave compute functions alone
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2020-06-25 15:48:46 -04:00 |
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