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
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
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
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
89ca07c76e
Merge branch 'collected-small-changes' into collected-post-stable-patches
2018-12-29 12:05:30 -05:00
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
7b4d0092b0
Added type- and form-dependent conditionals in PairGranular::compute,
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still some issues with overall structure of the code.
2018-12-22 14:33:09 -07:00
71ed60ced3
More work on compute method for generalized pair granular
2018-12-21 15:41:46 -07:00
009d8c8ebf
Added parsing to pair_coeff, added for for init_one
2018-12-21 09:29:47 -07:00
7861de03a2
Progress on general granular pair style
2018-12-20 16:59:21 -07:00
fd8130859b
fix a small memory leak in SHAKE setup
2018-12-19 17:40:35 -07:00
8cc4354894
Optimize Kokkos SNAP energy calculation
2018-12-19 17:11:54 -07:00
67782d71a8
Granular pair style files added
2018-12-18 21:23:04 -07:00
7cdb4675ee
Merge branch 'master' of github.com:lammps/lammps into gran_mods
2018-12-18 13:41:38 -07:00
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
6dcd0ccfc3
Merge branch 'collected-small-changes' into collected-post-stable-patches
2018-12-17 14:15:28 -05:00
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
90e125a73a
make error message for input parameter type mismatch more specific to show what is incorrect
2018-12-17 14:03:26 -05:00
96eb0ad527
Update pair_lj_class2_coul_long.cpp
2018-12-17 18:04:13 +01:00
d91c7f38f6
Update pair_lj_class2_coul_cut.cpp
2018-12-17 18:03:25 +01:00
968e56694f
Update pair_lj_class2.cpp
2018-12-17 18:02:27 +01:00
0ad44efe24
Update pair_lj_class2_coul_cut.h
2018-12-17 18:00:47 +01:00
6625a066b6
Update pair_lj_class2.h
2018-12-17 17:57:51 +01:00
980f7e3b36
Merge branch 'collected-small-changes' into collected-post-stable-patches
2018-12-16 20:41:02 -05:00
34e0c05b09
allow -suffix and -package command line flags to be use independently
2018-12-16 20:36:48 -05:00
6c0b100a53
Merge branch 'master' into kim-v2-update
2018-12-16 15:56:33 -06:00
24e2d4bb49
Added changes to other FixNH variants (just KOKKOS, in this case)
2018-12-14 18:27:34 -07:00
875f7776c6
small whitespace adjustment
2018-12-14 15:28:31 -05:00
94a4b59961
place queries for OS and compiler into functions in Info and use them for both, the info command and lmp -h/-help
2018-12-14 14:22:13 -05:00
ea8376b3fa
skip writing redundant version information to the screen when using the -h/-help flag.
2018-12-14 14:21:31 -05:00
