4e7329151d
update generic Install.py script to use argparse
2019-01-14 12:52:21 -05:00
aad8dd1462
use argparse for more consistent and robust argument parsing.
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this uses the code in PR #1244 as template. it supersedes the PR and thus closes #1244
2019-01-14 12:52:21 -05:00
a5ce656c32
Merge pull request #1288 from jrgissing/bond/react-limit-total-number-of-reactions
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Bond/react: limit number of reactions, bugfixes
2019-01-13 10:26:06 -05:00
b0af54ac37
bond/react:limit reaction occurrences
2019-01-13 00:07:03 -07:00
4ec21e1b31
Merge pull request #40 from lammps/master
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rebase
2019-01-12 23:28:09 -07:00
3cbf009ce6
Merge pull request #1286 from jrgissing/bond_react-memory_correction
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Bond/react: memory correction
2019-01-10 07:09:45 -05:00
8387b2953b
bond_react:correctly delete internally-created fixes
2019-01-09 23:14:24 -07:00
e82999ecb4
Merge pull request #39 from lammps/master
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rebase
2019-01-09 22:17:33 -07:00
61c36dd768
Merge pull request #1277 from stanmoore1/kk_reax_bugfix
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Fix memory issue in Kokkos Reax
2019-01-07 14:36:22 -05:00
7fe7dd95d0
Fix memory issue in pair_reaxc_kokkos
2019-01-07 12:09:36 -07:00
06f9933c55
Merge pull request #1276 from akohlmey/rename-lebedva-sources
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Rename pair style lebedeva/z sources
2019-01-07 11:32:54 -05:00
98e0d6eab2
rename sources for pair style lebedeva to be consistent with style name
2019-01-06 21:42:08 -05:00
5ec9623294
Merge pull request #1274 from lammps/rerun-doc
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add parallel dump file info to rerun doc page
2019-01-06 21:36:56 -05:00
43edcf4c02
Merge pull request #1275 from jrgissing/bond/react-check-template-topology-overflow
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Bond/react: check for molecule template topology overflow
2019-01-06 21:36:13 -05:00
9ae84bc367
bond/react: check template for topology overflow
2019-01-06 17:07:35 -07:00
ca6c1c4b41
Merge pull request #38 from lammps/master
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rebase
2019-01-06 16:58:33 -07:00
0cc9a445e8
add parallel dump file info to rerun doc page
2019-01-04 17:09:11 -07:00
c26b2078ee
Merge pull request #1271 from akohlmey/next-patch-release
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Patch release 4 January 2019
2019-01-03 22:28:55 -05:00
856c325ac4
Merge pull request #1273 from akohlmey/rename-lebedeva
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Rename pair style lebedeva to lebedeva/z
2019-01-03 19:43:08 -05:00
7323179de3
rename pair style lebedeva to lebedeva/z to be consistent with kolmolgorov/crespi/z
2019-01-03 17:30:16 -05:00
19e12aada5
Patch release 4 January 2019
2019-01-03 13:44:18 -05:00
abcba913ab
Merge pull request #1242 from akohlmey/collected-post-stable-patches
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Collected post stable patches
2019-01-03 13:20:28 -05:00
fd18660463
Merge branch 'collected-small-changes' into collected-post-stable-patches
2018-12-29 17:08:32 -05:00
1991ff6c48
consistent formatting: replace "if( XXX)" with "if (XXX)"
2018-12-29 17:08:12 -05:00
f25bfd5931
consistent formatting: replace "if( XXX )" with "if (XXX)"
2018-12-29 17:04:28 -05:00
6e866f82a7
correct typo (missing increment operator) in fix bond/react
2018-12-29 16:31:44 -05:00
01163c9ae8
correct error in Purge.list for removed files of the REAX package
2018-12-29 16:30:38 -05:00
e7361728a1
Merge branch 'collected-small-changes' into collected-post-stable-patches
2018-12-29 14:51:31 -05:00
37a597cc0f
Merge branch 'master' into collected-post-stable-patches
2018-12-29 14:51:21 -05:00
2e70541134
consistent formatting: replace '}else' with '} else'
2018-12-29 14:50:26 -05:00
991ca25dd7
consistent formatting: adjust cases of "dangling else", add curly braces
2018-12-29 14:47:50 -05:00
444dcca433
Merge pull request #1254 from akohlmey/remove-reax-meam
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Remove REAX and MEAM packages
2018-12-29 13:06:07 -05:00
25a4fd4793
Merge pull request #1262 from evoyiatzis/evoyiatzis-patch-1
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Addition of extract() method for class2 pair potentials
2018-12-29 13:05:38 -05:00
dd6688609d
Merge pull request #1259 from athomps/npt-econs-varv
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Fix two problems with NPT: volume fluctuations (with iso, previously with aniso/tri) and energy conservation (with aniso/tri)
2018-12-29 13:05:25 -05:00
4725d4be20
Merge pull request #1255 from stanmoore1/sllod
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Change fix nvt/sllod to allow suffix styles of fix deform
2018-12-29 13:05:06 -05:00
9355e7e5cc
Merge pull request #1243 from athomps/snap-foundtest
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Removed redundant element list from pair_coeff snap syntax
2018-12-29 13:04:47 -05:00
cf3aee06f3
Merge pull request #1239 from jrgissing/bond/react-delete_atoms
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fix bond/react: allow deleting atoms
2018-12-29 13:04:23 -05:00
bad7be4126
Merge pull request #1265 from junghans/linux_doc
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Update pre-packaged LAMMPS for linux docs
2018-12-29 12:54:45 -05:00
08455b9cc3
Merge pull request #1267 from evoyiatzis/patch-1
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add "mixing rule" check for inconsistent lambda in init_one() method of lj/cut/soft
2018-12-29 12:36:20 -05:00
c588b44cf1
consistent formating: replace "} else{" with "} else {"
2018-12-29 12:35:01 -05:00
31427a2380
consistent formatting: replace "if( XXX ){" with "if (XXX) {"
2018-12-29 12:32:59 -05:00
7177c541d4
consistent source format: replace '}else{' with '} else {'
2018-12-29 12:20:24 -05:00
dd028e9071
Merge pull request #1266 from junghans/cmake_doc
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doc: add CMAKE_VERBOSE_MAKEFILE and CXX_COMPILER_LAUNCHER
2018-12-29 12:09:06 -05:00
484b4f2f0e
Merge pull request #1268 from junghans/cmake_install
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cmake: adjust install location of FindLAMMPS.cmake
2018-12-29 12:08:00 -05:00
89ca07c76e
Merge branch 'collected-small-changes' into collected-post-stable-patches
2018-12-29 12:05:30 -05:00
92e1cbe788
cmake: find install location of FindLAMMPS.cmake
2018-12-28 17:57:13 -07:00
3a7350575c
tweak coeff argument parsing settings for lj/class2/coul/long
2018-12-28 17:38:55 -05:00
99ace5b435
"mixing rule" for lambda in init_one() method
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The values of the lambda[i][j] were equal to zero and different from lambda[i][i] when the user was not using explicit pair_coeff commands for the i-j pairs in the input script. The "mixing rule" included in this file is the same with the one in the pair_lj_cut_coul_cut_soft.cpp and pair_lj_cut_coul_long_soft.cpp files.
2018-12-28 11:21:13 +01:00
b19ee27f86
initialize two more struct Tree members to appease coverity scan
2018-12-28 01:01:33 -05:00
2d4411130f
ensure that binsize is initialized in all cases
2018-12-28 01:01:07 -05:00
