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e56cc9be00
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use initializer list instead of explicit constructor
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2021-10-14 01:12:44 -04:00 |
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27145d2789
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catch up on refactoring default destructors that were missed previously
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2021-10-14 01:12:04 -04:00 |
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3ad75c40ec
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catch up on previous clang-tidy refactor for files that were skipped before
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2021-10-13 23:59:43 -04:00 |
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2fba6b44e4
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use '= default' when default functions should be used
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2021-10-13 23:59:05 -04:00 |
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cc416b97f0
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Merge pull request #2990 from akohlmey/clang-tidy-refactor
First chunk of semi-automated refactoring using clang-tidy
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2021-10-13 22:51:25 -04:00 |
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a1fb6902d5
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Merge pull request #2992 from lammps/molswap
Add a new fix mol/swap command
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2021-10-13 21:33:52 -04:00 |
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c322064ff3
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Merge pull request #2931 from stanmoore1/acks2_release
Add ACKS2 charge equilibration method to REAXFF and support for electric fields in qeq/reaxff
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2021-10-13 20:27:57 -04:00 |
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c5617dc006
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fix spelling and make consistent
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2021-10-13 19:25:09 -04:00 |
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660bced187
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whitespace, pointer initializer, and permission fixes
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2021-10-13 19:17:42 -04:00 |
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69a3b5b215
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move common init() code into base class. warn when used with fix efield
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2021-10-13 18:54:10 -04:00 |
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a922c91c1a
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document restrictions to using ReaxFF charge equilibration with fix efield
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2021-10-13 18:53:09 -04:00 |
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06ef216e61
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protect against using multiple fix efield instances. improve error messages.
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2021-10-13 18:26:09 -04:00 |
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c8dc6c5010
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whitespace
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2021-10-13 18:25:13 -04:00 |
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547b9850b9
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tiny optimization
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2021-10-13 18:18:58 -04:00 |
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56ce880b32
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update force-style test data with corrected efield strength computation
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2021-10-13 18:06:49 -04:00 |
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f206eab338
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mv examples/gcmc to mc, add 2 scripts for fix mol/swap
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2021-10-13 15:02:33 -06:00 |
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74219585f3
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Update log files
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2021-10-13 14:03:50 -06:00 |
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9cfb822847
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Merge branch 'master' of github.com:lammps/lammps into acks2_release
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2021-10-13 13:37:04 -06:00 |
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727a028a6f
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Add inputs with field
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2021-10-13 13:08:08 -06:00 |
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67673a6055
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Fix negative sign in chi_field
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2021-10-13 12:30:19 -06:00 |
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552d960b39
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Fix double space
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2021-10-13 10:43:26 -06:00 |
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165708adeb
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use nullptr in unittest tree
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2021-10-12 22:52:50 -04:00 |
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643a7a1acb
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replace std::random_shuffle() with std::shuffle() to be compatible with C++17 and beyond
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2021-10-12 22:39:30 -04:00 |
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88631372ec
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use nullptr instead of NULL or 0 where applicable
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2021-10-12 21:47:02 -04:00 |
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dd6f49a753
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use 'noexcept' instead of the deprecated 'throw()'
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2021-10-12 21:29:33 -04:00 |
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7b6a3c4307
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remove redundant void arguments
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2021-10-12 21:17:46 -04:00 |
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1002763df3
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remove default class members except for the assignment copy constructor
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2021-10-12 21:17:00 -04:00 |
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26cd988672
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Merge pull request #2989 from rbberger/unittest_bugfixes
Avoid file name collisions in dump unit tests
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2021-10-12 14:41:25 -04:00 |
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a8f42bd534
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tweak to atom/swap doc page
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2021-10-12 11:50:04 -06:00 |
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c22dae8d2c
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add a new fix
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2021-10-12 11:48:26 -06:00 |
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113c53a5da
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doc page for new fix mol/swap
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2021-10-12 11:45:50 -06:00 |
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0bc6373386
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Merge pull request #2983 from akohlmey/collected-small-changes
Collected small changes and bugfixes
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2021-10-12 13:26:50 -04:00 |
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a1ff9e35b7
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Avoid file name collisions in dump unit tests
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2021-10-12 12:15:19 -04:00 |
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0a98ff3c38
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add more features to mol/swap, sync with atom/swap
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2021-10-12 09:56:51 -06:00 |
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2651e4650f
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use the new name of the main branch
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2021-10-11 23:23:24 -04:00 |
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9cf6b927cb
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Merge branch 'master' into collected-small-changes
# Conflicts:
# src/REAXFF/fix_reaxff_species.cpp
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2021-10-11 21:24:11 -04:00 |
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96a45224de
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whitespace
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2021-10-11 21:10:14 -04:00 |
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27c9ba465b
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avoid duplication of Accelerator package info in additional doc pages
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2021-10-11 16:49:59 -06:00 |
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eedd953258
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remove debug logic
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2021-10-11 16:20:19 -06:00 |
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cb77555fa6
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update title in reference to accelerator section
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2021-10-11 17:26:24 -04:00 |
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7bed85ef19
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add debug statements
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2021-10-11 15:00:20 -06:00 |
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e79930dfb9
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add check to prohibit using fix efield component in periodic direction with reaxff
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2021-10-11 16:48:38 -04:00 |
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4faca6531a
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fix typo
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2021-10-11 16:35:54 -04:00 |
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a45dbb6510
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no need for static string buffers anymore
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2021-10-11 16:35:42 -04:00 |
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1f4c50037b
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Merge branch 'master' into acks2_release
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2021-10-11 16:13:20 -04:00 |
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a6cde11896
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Merge pull request #2985 from stanmoore1/kk_issues
Fix issues with Kokkos package
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2021-10-11 15:27:58 -04:00 |
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2290ade2f2
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ensure that fix efield is initialized before accessing its data.
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2021-10-11 15:06:24 -04:00 |
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6d2b32f0b2
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move chi field calculation to fix qeq/reaxff
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2021-10-11 14:35:23 -04:00 |
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2ea4c71125
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Merge pull request #2979 from akohlmey/platform-namespace
Implement a "platform" sub-namespace with platform specific functions and wrappers
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2021-10-11 13:41:15 -04:00 |
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70cbb72e42
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Merge branch 'master' into acks2_release
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2021-10-11 09:58:44 -04:00 |
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