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54a481ef1f
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use correct pair style name in comment about error messages
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2019-01-22 12:33:17 -05:00 |
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dd3dbfaee2
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restore aphabetical order of improper styles
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2019-01-22 12:26:51 -05:00 |
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9caf0ce3e1
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add USER-YAFF package to build system
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2019-01-22 12:17:04 -05:00 |
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ca31147d00
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Fix USER-YAFF documentation issues
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2019-01-22 14:58:38 +01:00 |
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60b137f241
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Add examples for the USER-YAFF package
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2019-01-22 10:09:10 +01:00 |
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794bf5084c
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Implementation and documentation for USER-YAFF package
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2019-01-22 10:09:10 +01:00 |
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bd3b712902
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Merge pull request #1263 from stanmoore1/kk_snap
Optimize Kokkos SNAP energy calculation
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2019-01-18 21:12:56 +01:00 |
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e5b86910e9
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Merge branch 'master' of https://github.com/lammps/lammps into kk_snap
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2019-01-18 12:03:09 -07:00 |
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b3747ce99b
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Fix some issues in new version of pair_snap_kokkos_impl.h
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2019-01-18 11:58:10 -07:00 |
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037cdfe046
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Merge pull request #1291 from stevenvdb/bugfix_improper_virial
Fix bug in virial calculation for impropers fourier and umbrella
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2019-01-18 13:51:04 +01:00 |
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3609a33eb8
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Merge pull request #1292 from jrgissing/bond/react-limit-total-number-of-reactions
bond/react: strict reaction limit and serial compilation bugfix
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2019-01-18 13:16:56 +01:00 |
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94dc5e1133
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bond/react: strict reaction limit
also, fixes a bug in the 'serial' build introduced in #1099, wherein no reactions could occur in some cases
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2019-01-17 23:13:21 -07:00 |
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6702f65fbb
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Fix mistake in virial calculation for improper_fourier and improper_umbrella
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2019-01-15 10:06:42 +01:00 |
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a5ce656c32
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Merge pull request #1288 from jrgissing/bond/react-limit-total-number-of-reactions
Bond/react: limit number of reactions, bugfixes
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2019-01-13 10:26:06 -05:00 |
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b0af54ac37
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bond/react:limit reaction occurrences
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2019-01-13 00:07:03 -07:00 |
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4ec21e1b31
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Merge pull request #40 from lammps/master
rebase
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2019-01-12 23:28:09 -07:00 |
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3cbf009ce6
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Merge pull request #1286 from jrgissing/bond_react-memory_correction
Bond/react: memory correction
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2019-01-10 07:09:45 -05:00 |
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8387b2953b
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bond_react:correctly delete internally-created fixes
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2019-01-09 23:14:24 -07:00 |
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e82999ecb4
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Merge pull request #39 from lammps/master
rebase
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2019-01-09 22:17:33 -07:00 |
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60693a5f8a
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Change Kokkos SNAP energy shared arrays from thread to team
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2019-01-07 16:26:16 -07:00 |
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61c36dd768
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Merge pull request #1277 from stanmoore1/kk_reax_bugfix
Fix memory issue in Kokkos Reax
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2019-01-07 14:36:22 -05:00 |
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7fe7dd95d0
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Fix memory issue in pair_reaxc_kokkos
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2019-01-07 12:09:36 -07:00 |
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06f9933c55
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Merge pull request #1276 from akohlmey/rename-lebedva-sources
Rename pair style lebedeva/z sources
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2019-01-07 11:32:54 -05:00 |
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3d374aa8b3
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Merge branch 'master' into kk_snap
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2019-01-07 08:44:36 -07:00 |
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98e0d6eab2
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rename sources for pair style lebedeva to be consistent with style name
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2019-01-06 21:42:08 -05:00 |
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5ec9623294
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Merge pull request #1274 from lammps/rerun-doc
add parallel dump file info to rerun doc page
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2019-01-06 21:36:56 -05:00 |
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43edcf4c02
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Merge pull request #1275 from jrgissing/bond/react-check-template-topology-overflow
Bond/react: check for molecule template topology overflow
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2019-01-06 21:36:13 -05:00 |
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9ae84bc367
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bond/react: check template for topology overflow
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2019-01-06 17:07:35 -07:00 |
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ca6c1c4b41
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Merge pull request #38 from lammps/master
rebase
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2019-01-06 16:58:33 -07:00 |
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0cc9a445e8
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add parallel dump file info to rerun doc page
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2019-01-04 17:09:11 -07:00 |
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c26b2078ee
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Merge pull request #1271 from akohlmey/next-patch-release
Patch release 4 January 2019
patch_4Jan2019
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2019-01-03 22:28:55 -05:00 |
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856c325ac4
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Merge pull request #1273 from akohlmey/rename-lebedeva
Rename pair style lebedeva to lebedeva/z
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2019-01-03 19:43:08 -05:00 |
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7323179de3
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rename pair style lebedeva to lebedeva/z to be consistent with kolmolgorov/crespi/z
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2019-01-03 17:30:16 -05:00 |
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19e12aada5
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Patch release 4 January 2019
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2019-01-03 13:44:18 -05:00 |
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abcba913ab
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Merge pull request #1242 from akohlmey/collected-post-stable-patches
Collected post stable patches
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2019-01-03 13:20:28 -05:00 |
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fd18660463
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Merge branch 'collected-small-changes' into collected-post-stable-patches
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2018-12-29 17:08:32 -05:00 |
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1991ff6c48
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consistent formatting: replace "if( XXX)" with "if (XXX)"
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2018-12-29 17:08:12 -05:00 |
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f25bfd5931
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consistent formatting: replace "if( XXX )" with "if (XXX)"
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2018-12-29 17:04:28 -05:00 |
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6e866f82a7
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correct typo (missing increment operator) in fix bond/react
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2018-12-29 16:31:44 -05:00 |
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01163c9ae8
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correct error in Purge.list for removed files of the REAX package
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2018-12-29 16:30:38 -05:00 |
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e7361728a1
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Merge branch 'collected-small-changes' into collected-post-stable-patches
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2018-12-29 14:51:31 -05:00 |
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37a597cc0f
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Merge branch 'master' into collected-post-stable-patches
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2018-12-29 14:51:21 -05:00 |
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2e70541134
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consistent formatting: replace '}else' with '} else'
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2018-12-29 14:50:26 -05:00 |
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991ca25dd7
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consistent formatting: adjust cases of "dangling else", add curly braces
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2018-12-29 14:47:50 -05:00 |
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444dcca433
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Merge pull request #1254 from akohlmey/remove-reax-meam
Remove REAX and MEAM packages
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2018-12-29 13:06:07 -05:00 |
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25a4fd4793
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Merge pull request #1262 from evoyiatzis/evoyiatzis-patch-1
Addition of extract() method for class2 pair potentials
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2018-12-29 13:05:38 -05:00 |
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dd6688609d
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Merge pull request #1259 from athomps/npt-econs-varv
Fix two problems with NPT: volume fluctuations (with iso, previously with aniso/tri) and energy conservation (with aniso/tri)
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2018-12-29 13:05:25 -05:00 |
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4725d4be20
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Merge pull request #1255 from stanmoore1/sllod
Change fix nvt/sllod to allow suffix styles of fix deform
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2018-12-29 13:05:06 -05:00 |
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9355e7e5cc
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Merge pull request #1243 from athomps/snap-foundtest
Removed redundant element list from pair_coeff snap syntax
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2018-12-29 13:04:47 -05:00 |
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cf3aee06f3
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Merge pull request #1239 from jrgissing/bond/react-delete_atoms
fix bond/react: allow deleting atoms
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2018-12-29 13:04:23 -05:00 |
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