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c3a15e221d
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use sys.exit() instead of the removed error() function
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2019-01-14 14:13:40 -05:00 |
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59559f74e6
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make smd/Eigen library Install.py script use argparse module
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2019-01-14 13:55:22 -05:00 |
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1e1f754d0c
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make gpu library Install.py use argparse module
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2019-01-14 12:52:21 -05:00 |
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8d4bfa1aa7
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port plumed and mscg Install.py files to use argparse
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2019-01-14 12:52:21 -05:00 |
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3aacea671e
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use argparse in colvars lib build
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2019-01-14 12:52:21 -05:00 |
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4e7329151d
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update generic Install.py script to use argparse
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2019-01-14 12:52:21 -05:00 |
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aad8dd1462
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use argparse for more consistent and robust argument parsing.
this uses the code in PR #1244 as template. it supersedes the PR and thus closes #1244
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2019-01-14 12:52:21 -05:00 |
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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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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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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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bad7be4126
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Merge pull request #1265 from junghans/linux_doc
Update pre-packaged LAMMPS for linux docs
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2018-12-29 12:54:45 -05:00 |
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08455b9cc3
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Merge pull request #1267 from evoyiatzis/patch-1
add "mixing rule" check for inconsistent lambda in init_one() method of lj/cut/soft
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2018-12-29 12:36:20 -05:00 |
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c588b44cf1
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consistent formating: replace "} else{" with "} else {"
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2018-12-29 12:35:01 -05:00 |
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31427a2380
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consistent formatting: replace "if( XXX ){" with "if (XXX) {"
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2018-12-29 12:32:59 -05:00 |
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7177c541d4
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consistent source format: replace '}else{' with '} else {'
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2018-12-29 12:20:24 -05:00 |
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dd028e9071
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Merge pull request #1266 from junghans/cmake_doc
doc: add CMAKE_VERBOSE_MAKEFILE and CXX_COMPILER_LAUNCHER
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2018-12-29 12:09:06 -05:00 |
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484b4f2f0e
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Merge pull request #1268 from junghans/cmake_install
cmake: adjust install location of FindLAMMPS.cmake
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2018-12-29 12:08:00 -05:00 |
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89ca07c76e
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Merge branch 'collected-small-changes' into collected-post-stable-patches
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2018-12-29 12:05:30 -05:00 |
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