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16323 Commits

Author SHA1 Message Date
Axel Kohlmeyer 43edcf4c02
Merge pull request #1275 from jrgissing/bond/react-check-template-topology-overflow 
Bond/react: check for molecule template topology overflow
 2019-01-06 21:36:13 -05:00
jrgissing 9ae84bc367 bond/react: check template for topology overflow 2019-01-06 17:07:35 -07:00
Jacob Gissinger ca6c1c4b41
Merge pull request #38 from lammps/master 
rebase
 2019-01-06 16:58:33 -07:00
Steve Plimpton 0cc9a445e8 add parallel dump file info to rerun doc page 2019-01-04 17:09:11 -07:00
Axel Kohlmeyer c26b2078ee
Merge pull request #1271 from akohlmey/next-patch-release 
Patch release 4 January 2019
 2019-01-03 22:28:55 -05:00
Axel Kohlmeyer 856c325ac4
Merge pull request #1273 from akohlmey/rename-lebedeva 
Rename pair style lebedeva to lebedeva/z
 2019-01-03 19:43:08 -05:00
Axel Kohlmeyer 7323179de3 rename pair style lebedeva to lebedeva/z to be consistent with kolmolgorov/crespi/z 2019-01-03 17:30:16 -05:00
Axel Kohlmeyer 19e12aada5 Patch release 4 January 2019 2019-01-03 13:44:18 -05:00
Axel Kohlmeyer abcba913ab
Merge pull request #1242 from akohlmey/collected-post-stable-patches 
Collected post stable patches
 2019-01-03 13:20:28 -05:00
Axel Kohlmeyer fd18660463 Merge branch 'collected-small-changes' into collected-post-stable-patches 2018-12-29 17:08:32 -05:00
Axel Kohlmeyer 1991ff6c48 consistent formatting: replace "if( XXX)" with "if (XXX)" 2018-12-29 17:08:12 -05:00
Axel Kohlmeyer f25bfd5931 consistent formatting: replace "if( XXX )" with "if (XXX)" 2018-12-29 17:04:28 -05:00
Axel Kohlmeyer 6e866f82a7 correct typo (missing increment operator) in fix bond/react 2018-12-29 16:31:44 -05:00
Axel Kohlmeyer 01163c9ae8 correct error in Purge.list for removed files of the REAX package 2018-12-29 16:30:38 -05:00
Axel Kohlmeyer e7361728a1 Merge branch 'collected-small-changes' into collected-post-stable-patches 2018-12-29 14:51:31 -05:00
Axel Kohlmeyer 37a597cc0f Merge branch 'master' into collected-post-stable-patches 2018-12-29 14:51:21 -05:00
Axel Kohlmeyer 2e70541134 consistent formatting: replace '}else' with '} else' 2018-12-29 14:50:26 -05:00
Axel Kohlmeyer 991ca25dd7 consistent formatting: adjust cases of "dangling else", add curly braces 2018-12-29 14:47:50 -05:00
Axel Kohlmeyer 444dcca433
Merge pull request #1254 from akohlmey/remove-reax-meam 
Remove REAX and MEAM packages
 2018-12-29 13:06:07 -05:00
Axel Kohlmeyer 25a4fd4793
Merge pull request #1262 from evoyiatzis/evoyiatzis-patch-1 
Addition of extract() method for class2 pair potentials
 2018-12-29 13:05:38 -05:00
Axel Kohlmeyer dd6688609d
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)
 2018-12-29 13:05:25 -05:00
Axel Kohlmeyer 4725d4be20
Merge pull request #1255 from stanmoore1/sllod 
Change fix nvt/sllod to allow suffix styles of fix deform
 2018-12-29 13:05:06 -05:00
Axel Kohlmeyer 9355e7e5cc
Merge pull request #1243 from athomps/snap-foundtest 
Removed redundant element list from pair_coeff snap syntax
 2018-12-29 13:04:47 -05:00
Axel Kohlmeyer cf3aee06f3
Merge pull request #1239 from jrgissing/bond/react-delete_atoms 
fix bond/react: allow deleting atoms
 2018-12-29 13:04:23 -05:00
Axel Kohlmeyer bad7be4126
Merge pull request #1265 from junghans/linux_doc 
Update pre-packaged LAMMPS for linux docs
 2018-12-29 12:54:45 -05:00
Axel Kohlmeyer 08455b9cc3
Merge pull request #1267 from evoyiatzis/patch-1 
add "mixing rule" check for inconsistent lambda in init_one() method of lj/cut/soft
 2018-12-29 12:36:20 -05:00
Axel Kohlmeyer c588b44cf1 consistent formating: replace "} else{" with "} else {" 2018-12-29 12:35:01 -05:00
Axel Kohlmeyer 31427a2380 consistent formatting: replace "if( XXX ){" with "if (XXX) {" 2018-12-29 12:32:59 -05:00
Axel Kohlmeyer 7177c541d4 consistent source format: replace '}else{' with '} else {' 2018-12-29 12:20:24 -05:00
Axel Kohlmeyer dd028e9071
Merge pull request #1266 from junghans/cmake_doc 
doc: add CMAKE_VERBOSE_MAKEFILE and CXX_COMPILER_LAUNCHER
 2018-12-29 12:09:06 -05:00
Axel Kohlmeyer 484b4f2f0e
Merge pull request #1268 from junghans/cmake_install 
cmake: adjust install location of FindLAMMPS.cmake
 2018-12-29 12:08:00 -05:00
Axel Kohlmeyer 89ca07c76e Merge branch 'collected-small-changes' into collected-post-stable-patches 2018-12-29 12:05:30 -05:00
Christoph Junghans 92e1cbe788 cmake: find install location of FindLAMMPS.cmake 2018-12-28 17:57:13 -07:00
Axel Kohlmeyer 3a7350575c tweak coeff argument parsing settings for lj/class2/coul/long 2018-12-28 17:38:55 -05:00
Evangelos Voyiatzis 99ace5b435
"mixing rule" for lambda in init_one() method 
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
Axel Kohlmeyer b19ee27f86 initialize two more struct Tree members to appease coverity scan 2018-12-28 01:01:33 -05:00
Axel Kohlmeyer 2d4411130f ensure that binsize is initialized in all cases 2018-12-28 01:01:07 -05:00
Axel Kohlmeyer cc1c93a3d9 correct broken formatting and add explicit links to ParmEd and InterMol, a few tweaks 2018-12-28 00:29:40 -05:00
Christoph Junghans f8a5a78c2c doc: add CMAKE_VERBOSE_MAKEFILE and CXX_COMPILER_LAUNCHER 2018-12-20 09:17:34 -07:00
Christoph Junghans e2d871ac23 update Fedora rpm docu 2018-12-20 09:01:44 -07:00
Christoph Junghans 6ebef96c23 Gentoo is not pre-built 2018-12-20 08:58:32 -07:00
Stan Moore 8cc4354894 Optimize Kokkos SNAP energy calculation 2018-12-19 17:11:54 -07:00
Axel Kohlmeyer 685ed827d7 small formatting changes 2018-12-19 06:46:19 -05:00
Axel Kohlmeyer 5fb8f23cb4 update false positives list for recent manual changes 2018-12-19 02:24:16 -05:00
Axel Kohlmeyer ba3ee71edf update the github workflow checklist with a missing requirement 2018-12-19 02:09:31 -05:00
Axel Kohlmeyer caba050f29 update list of items to check for contributing code to current status 2018-12-19 02:03:27 -05:00
Axel Kohlmeyer 6c839eb667 Merge branch 'npt-econs-varv' of https://github.com/athomps/lammps into collected-post-stable-patches 2018-12-17 14:16:47 -05:00
Axel Kohlmeyer 6dcd0ccfc3 Merge branch 'collected-small-changes' into collected-post-stable-patches 2018-12-17 14:15:28 -05:00
Axel Kohlmeyer 68b62bec29 Merge branch 'evoyiatzis-patch-1' of https://github.com/evoyiatzis/lammps into collected-post-stable-patches 2018-12-17 14:14:11 -05:00
Axel Kohlmeyer 90e125a73a make error message for input parameter type mismatch more specific to show what is incorrect 2018-12-17 14:03:26 -05:00