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17260 Commits

Author SHA1 Message Date
jrgissing 983f3adbb4 bond/react doc final touches 2019-06-02 12:35:38 -06:00
jrgissing 58a88dff95 bond/react doc correction 2019-06-02 12:10:43 -06:00
jrgissing 0ba38aa072 bond/react doc tweak 2019-06-02 12:05:01 -06:00
jrgissing 2e63280f87 Update fix_bond_react.txt 2019-06-02 11:54:31 -06:00
jrgissing 68eab23cf8 bond/react: doc clarification 2019-06-01 16:24:37 -06:00
Axel Kohlmeyer 972a7a5c4d
add false positive for spell checking 2019-05-31 05:58:47 -04:00
jrgissing 311aebf7ff Update Errors_warnings.txt 2019-05-30 23:30:35 -06:00
jrgissing 16a254f6bd Update Errors_messages.txt 2019-05-30 23:29:43 -06:00
jrgissing 80d906d445 bond/react: update error messages 2019-05-30 23:27:23 -06:00
jrgissing e3e5a962b0 bond/react memory: correctly delete internal groups 
internally-created groups should be deleted when unfixing bond/react
groups should not be deleted when LAMMPS exits (because they already have been)
 2019-05-28 21:40:01 -06:00
jrgissing e133c60ff5 bond/react docs: better English 2019-05-26 20:28:28 -06:00
jrgissing 97be57be7b additional topology overflow check for reactions 2019-05-26 15:53:49 -06:00
Jacob Gissinger 5523c9e7f6
Merge pull request #48 from lammps/master 
rebase
 2019-05-26 15:42:13 -06:00
Axel Kohlmeyer cfad0634ac
Merge pull request #1465 from akohlmey/collected-minor-changes 
Collected small changes and bugfixes
 2019-05-21 16:55:19 -04:00
Axel Kohlmeyer bd05228c71
Merge pull request #1464 from akohlmey/group-group-coord-num 
Add option to restrict coordination number by group
 2019-05-21 16:55:05 -04:00
Axel Kohlmeyer 0f1e4b0504
Merge pull request #1467 from stanmoore1/eam_kk 
Fix bug in pair_style eam/alloy/kk and pair_style eam/fs/kk
 2019-05-21 16:54:51 -04:00
Axel Kohlmeyer d0c6484fb0
add false positive 2019-05-20 15:15:51 -04:00
Axel Kohlmeyer 0349e9fee9
update/correct list of example folders 2019-05-20 15:08:33 -04:00
Axel Kohlmeyer 55116db8fb
avoid segfault and print more meaningful error message with empty lines in coeff sections 2019-05-20 14:15:04 -04:00
Stan Moore 1041934568 Fix bug in pair_eam_alloy_kokkos and pair_eam_fs_kokkos 2019-05-20 10:01:40 -06:00
Axel Kohlmeyer 50082c287d
sphinxcontrib-spelling has been updated for Sphinx 2.x. remove enforcing to use old version 2019-05-18 15:41:38 -04:00
Axel Kohlmeyer e3823a521c
remove leftover references to removed MEAM package 2019-05-18 15:36:13 -04:00
Axel Kohlmeyer 35bb2ac2a3
fix typo 2019-05-18 09:25:20 -04:00
Axel Kohlmeyer c7eb9a8626
there really isn't a problem with calling this compute multiple times 2019-05-17 15:26:35 -04:00
Axel Kohlmeyer fb8d31422d
fix typo 2019-05-16 09:06:17 -04:00
Axel Kohlmeyer 27a2d0cbd4
add option to restrict coordination number by group 2019-05-16 08:55:03 -04:00
Axel Kohlmeyer 7b264d35fa
remove dead code 2019-05-15 14:53:51 -04:00
Axel Kohlmeyer 267782d689
Merge pull request #1459 from akohlmey/next-patch-release 
Step version string for next patch release
 2019-05-14 21:30:28 -04:00
Axel Kohlmeyer f2b293d93b
Merge pull request #1460 from akohlmey/collected-small-changes 
Some more small changes
 2019-05-14 17:55:36 -04:00
Axel Kohlmeyer 6e842ba84a
fix typo 2019-05-14 17:36:26 -04:00
Axel Kohlmeyer 30dc7f70b5
correct repeated words in docs 2019-05-14 17:13:46 -04:00
Axel Kohlmeyer 98702cc0b9
Merge pull request #1461 from lammps/doc-tweak-hyper 
add missing formatting info
 2019-05-14 17:10:23 -04:00
Steve Plimpton 67532684f9 add missing formatting info 2019-05-14 14:02:54 -06:00
Axel Kohlmeyer 2c51511325
update logfiles for SPIN package with cubic anisotropy 2019-05-14 15:49:41 -04:00
Axel Kohlmeyer 1d5ada136a
should set one_coeff flag to 1 in potentials requiring 'pair_coeff * *' 2019-05-14 15:24:37 -04:00
Axel Kohlmeyer 4a4dcef7b7
whitespace cleanup in pair style e3b 2019-05-14 15:24:37 -04:00
Axel Kohlmeyer 4dc90b367e
Merge pull request #1458 from wmbrownIntel/user-intel-bigbig 
USER-INTEL: Changes to support LAMMPS_BIGBIG in USER-INTEL + fixed check for per-atom virials + fixed check for exclusion with offload.
 2019-05-14 15:09:06 -04:00
Axel Kohlmeyer 091dbfa265
Merge pull request #1457 from julient31/fix_cubic_aniso 
Adding a cubic anisotropy in the SPIN package, documentation corrections
 2019-05-14 15:08:21 -04:00
Axel Kohlmeyer a26dc1b356
allow using -DLAMMPS_BIGBIG also with CMake 2019-05-14 14:35:41 -04:00
Axel Kohlmeyer d8fb17e2cb
Step version string for next patch release 2019-05-14 10:01:43 -04:00
Axel Kohlmeyer 322c244bec
Merge pull request #1456 from akohlmey/fix-mapping-for-KC-etc 
Fix element mapping and a few other issues for interlayer potentials
 2019-05-13 21:12:58 -04:00
Axel Kohlmeyer 60f6c3f3dc
Merge pull request #1428 from sstrong99/e3b 
add E3B water model to USER-MISC package
 2019-05-13 21:12:26 -04:00
Axel Kohlmeyer c911a44298
Merge pull request #1450 from akohlmey/cmake-latte-pass-cmake-settings 
Pass more cmake settings to LATTE downloaded library build
 2019-05-13 21:11:24 -04:00
Axel Kohlmeyer 52e3aeab33
revert incorrect changes in commands_list.txt 2019-05-13 21:05:26 -04:00
Axel Kohlmeyer 3a8b3a119f
Merge pull request #1451 from rbberger/atom_vec_bond_kokkos_fix 
Add missing molecule_flag=1 in atom_vec_bond_kokkos
 2019-05-13 20:59:51 -04:00
julient31 8e18f2bf7e Commit2 JT 051319 
- corrected doc issues
 2019-05-13 17:32:44 -06:00
julient31 11f223416c Commit JT 051319 
- added a cubic anisotropy in fix_precession_spin
- added associated doc and examples
- corrected neb/spin commands in doc/src/
- added tools/spin/ description
 2019-05-13 16:59:39 -06:00
Michael Brown d3d4b420ba USER-INTEL: Changes to support LAMMPS_BIGBIG in USER-INTEL + fixed check for per-atom virials + fixed check for exclusion with offload. 2019-05-13 05:02:46 -07:00
Steven Strong 805cc18b2d
Merge branch 'master' into e3b 2019-05-12 22:22:31 -05:00
Axel Kohlmeyer e228555aed
more consistency changes for interlayer potentials 2019-05-11 17:05:27 -04:00