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17336 Commits

Author SHA1 Message Date
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
Axel Kohlmeyer 8eeb92b82b
restore original coeff() code with one modification. now setflag is only set for pairs of types that both are mapped to elements (and thus not NULL) 2019-05-11 17:04:57 -04:00
Axel Kohlmeyer c581e9349a
update interlayer potential examples for now requiring CH.rebo potential file with rebo pair style 2019-05-11 16:46:21 -04:00
Axel Kohlmeyer b2942cbafa
correctly handle coeff statement for ilp/graphene/hbn 2019-05-10 21:07:54 -04:00
Axel Kohlmeyer c86359966c
error out when offset flag is unset via "pair_modify shift no" 2019-05-10 21:07:05 -04:00
Axel Kohlmeyer a7c9560dc1
Merge pull request #1453 from mjwen/pair_drip 
add pair style drip
 2019-05-10 20:44:28 -04:00
Axel Kohlmeyer 03505a6c48
Merge pull request #1455 from lammps/doc-tweak 
mis-labeling of some rigid fixes
 2019-05-10 20:42:39 -04:00
Axel Kohlmeyer 238382e0ca
fix handline of setflag and coeffs to correctly work with system, that have extra atom types. 2019-05-10 10:26:33 -04:00
Steve Plimpton 2bc089db27 mis-labeling of some rigid fixes 2019-05-10 07:42:11 -06:00
Mingjian Wen 799f4061f4
Merge pull request #3 from akohlmey/pair_drip 
Update to master with refactored REBO pair style and adjusted examples
 2019-05-09 12:18:11 -05:00
Axel Kohlmeyer 2f580380a4
adjust drip potential example for new requirements for pair style rebo. recreate log files 2019-05-09 12:29:38 -04:00
Axel Kohlmeyer 47cf17e5c8
Merge branch 'master' into pair_drip 2019-05-09 12:19:41 -04:00
Axel Kohlmeyer 928600a878
Merge pull request #1452 from akohlmey/github-rebo-bugfix 
Resubmission of REBO bugfix for easier review
 2019-05-09 12:18:05 -04:00
Axel Kohlmeyer 7b2d526f86
Merge pull request #1448 from akohlmey/collected-small-changes 
Collected small changes and bugfixes
 2019-05-09 12:17:19 -04:00
Axel Kohlmeyer 0034473e66
update legacy pdf manual input config 2019-05-08 10:19:21 -04:00
Steven Strong da75fc3eaa incorporate compute_pe_e3b into compute_pair 2019-05-08 09:05:09 -05:00
Axel Kohlmeyer 711cd4122f
corrections to documentation and implementation of pair styles lj/mdf, buck/mdf, and lennard/mdf 2019-05-07 19:52:00 -04:00
Axel Kohlmeyer 45e6ed018e
correct formula for lennard/mdf potential 2019-05-07 19:45:13 -04:00
Axel Kohlmeyer 8c193b8c42
add support for write_data/write_coeff to pair style lj/mdf 2019-05-07 19:28:19 -04:00
Axel Kohlmeyer 12f8834b80
correction of the incomplete implementation warning in write_coeff 2019-05-07 19:26:57 -04:00
Steven Strong 6c3cae8823 remove unused vars 2019-05-07 15:37:45 -05:00
Steven Strong 1d1611ce44 init del3 to silence valgrind errors 2019-05-07 15:35:37 -05:00
Axel Kohlmeyer a87d8e124f
Merge pull request #1449 from akohlmey/fix-print-w-variable-step 
Support using a variable instead of a constant interval for fix print
 2019-05-06 12:10:42 -04:00
Axel Kohlmeyer cc30688137
Merge pull request #1364 from stanmoore1/kk_binsize 
Change defaults for KOKKOS package
 2019-05-06 12:10:08 -04:00
Axel Kohlmeyer b3f4e2055e
Merge pull request #1438 from giacomofiorin/colvars-update 
Update Colvars library to version 2019-04-26
 2019-05-06 12:08:50 -04:00
Axel Kohlmeyer 8212dca609
Merge pull request #1447 from ohenrich/user-cgdna 
Homogenised label of relative hbond and stk strength to conform with oxDNA literature
 2019-05-06 12:07:41 -04:00
Mingjian Wen 319ed5dd48
Merge pull request #2 from akohlmey/pair_drip 
Silence warnings about unused variables and parameters, minor tweaks
 2019-05-05 09:29:00 -05:00
Axel Kohlmeyer bac8b267df
make sure fix deform related variables are always initialized to avoid issues with the DomainOMP class. 2019-05-05 10:26:27 -04:00
Axel Kohlmeyer da6e576ffd
silence warnings about unused variables and parameters, minor tweaks 2019-05-05 10:17:45 -04:00
Mingjian Wen f163d7dc9b typo fix 2019-05-05 08:56:15 -05:00
Mingjian Wen a354b52e3c
Merge pull request #1 from akohlmey/pair_drip 
Pair drip updates required for merging into LAMMPS upstream
 2019-05-05 08:41:51 -05:00
Axel Kohlmeyer 0a4b0cf019
add pair style drip to .gitignore 2019-05-05 09:20:10 -04:00
Axel Kohlmeyer 4d4219ca3e
integrate drip pair style more closely into manual 2019-05-05 08:59:03 -04:00
Axel Kohlmeyer d86a7b95de
fix spelling issues 2019-05-05 08:48:27 -04:00
Mingjian Wen db54b03751 Force line length to 80 2019-05-04 22:55:22 -05:00
Mingjian Wen 24e41bc085 Update doc and examples due to the change of parameters 2019-05-04 22:24:05 -05:00
Axel Kohlmeyer c28cf9f742
set variant flag in USER-INTEL (AI)REBO(-M) styles 2019-05-04 20:53:43 -04:00
Axel Kohlmeyer fd3eade6d2
update reference date and examples for changes in REBO 2019-05-04 20:42:36 -04:00
Axel Kohlmeyer 1214e6ea79
align USER-INTEL versions of REBO/AIREBO with MANYBODY implementation 2019-05-04 20:08:34 -04:00
Axel Kohlmeyer c2b2be5d6f
Merge branch 'master' into github-rebo-bugfix 2019-05-04 19:09:52 -04:00
Richard Berger 81d3fa77bb Add missing molecule_flag=1 in atom_vec_bond_kokkos 2019-05-04 17:42:21 -04:00