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16311 Commits

Author SHA1 Message Date
Axel Kohlmeyer bad6c8aa35 Patch release 30 January 2019 2019-01-29 13:37:50 +01:00
Axel Kohlmeyer 57b804eecf
Merge pull request #1301 from stevenvdb/add-user-yaff 
Fix mistake in mixing rules for mm3/switch3
 2019-01-24 14:16:36 +01:00
Steven Vandenbrande a432b668f6 Fix mistake in mixing rules for mm3/switch3 2019-01-24 13:52:46 +01:00
Axel Kohlmeyer 985913bce2
Merge pull request #1297 from stevenvdb/add-user-yaff 
Add USER-YAFF package for MOF simulations with QuickFF
 2019-01-24 11:05:55 +01:00
Axel Kohlmeyer f88c5e147a
Merge pull request #1298 from jrgissing/bond/react-distance_constraints 
Bond/react: add reaction constraints support
 2019-01-24 10:55:22 +01:00
Axel Kohlmeyer 098f2906e0
Merge pull request #1299 from ohenrich/user-cgdna 
USER-CGDNA PDF docs update
 2019-01-24 10:50:44 +01:00
Axel Kohlmeyer f2544fa738 remove (evil) tabs 2019-01-24 04:44:54 -05:00
jrgissing fbee21f495 distance constraint: clarify use case in docs 2019-01-22 23:22:51 -07:00
jrgissing 7a10ac2019 bond/react:reaction_constraints 
introduce a distance constraint between any two reaction-site atoms, in order for reaction to occur
 2019-01-22 23:14:58 -07:00
Axel Kohlmeyer 54a481ef1f use correct pair style name in comment about error messages 2019-01-22 12:33:17 -05:00
Axel Kohlmeyer dd3dbfaee2 restore aphabetical order of improper styles 2019-01-22 12:26:51 -05:00
Axel Kohlmeyer 9caf0ce3e1 add USER-YAFF package to build system 2019-01-22 12:17:04 -05:00
Steven Vandenbrande ca31147d00 Fix USER-YAFF documentation issues 2019-01-22 14:58:38 +01:00
Oliver Henrich 7ec6e4b262 Merge branch 'master' into user-cgdna 2019-01-22 13:06:42 +00:00
Oliver Henrich 874e4fdafc Corrected required input angular velocity -> momentum 2019-01-22 13:05:15 +00:00
Steven Vandenbrande 60b137f241 Add examples for the USER-YAFF package 2019-01-22 10:09:10 +01:00
Steven Vandenbrande 794bf5084c Implementation and documentation for USER-YAFF package 2019-01-22 10:09:10 +01:00
Jacob Gissinger fb6942a325
Merge pull request #41 from lammps/master 
rebase
 2019-01-21 20:22:23 -07:00
Axel Kohlmeyer bd3b712902
Merge pull request #1263 from stanmoore1/kk_snap 
Optimize Kokkos SNAP energy calculation
 2019-01-18 21:12:56 +01:00
Stan Moore e5b86910e9 Merge branch 'master' of https://github.com/lammps/lammps into kk_snap 2019-01-18 12:03:09 -07:00
Stan Moore b3747ce99b Fix some issues in new version of pair_snap_kokkos_impl.h 2019-01-18 11:58:10 -07:00
Axel Kohlmeyer 037cdfe046
Merge pull request #1291 from stevenvdb/bugfix_improper_virial 
Fix bug in virial calculation for impropers fourier and umbrella
 2019-01-18 13:51:04 +01:00
Axel Kohlmeyer 3609a33eb8
Merge pull request #1292 from jrgissing/bond/react-limit-total-number-of-reactions 
bond/react: strict reaction limit and serial compilation bugfix
 2019-01-18 13:16:56 +01:00
jrgissing 94dc5e1133 bond/react: strict reaction limit 
also, fixes a bug in the 'serial' build introduced in #1099, wherein no reactions could occur in some cases
 2019-01-17 23:13:21 -07:00
Steven Vandenbrande 6702f65fbb Fix mistake in virial calculation for improper_fourier and improper_umbrella 2019-01-15 10:06:42 +01:00
Axel Kohlmeyer a5ce656c32
Merge pull request #1288 from jrgissing/bond/react-limit-total-number-of-reactions 
Bond/react: limit number of reactions, bugfixes
 2019-01-13 10:26:06 -05:00
jrgissing b0af54ac37 bond/react:limit reaction occurrences 2019-01-13 00:07:03 -07:00
Jacob Gissinger 4ec21e1b31
Merge pull request #40 from lammps/master 
rebase
 2019-01-12 23:28:09 -07:00
Axel Kohlmeyer 3cbf009ce6
Merge pull request #1286 from jrgissing/bond_react-memory_correction 
Bond/react: memory correction
 2019-01-10 07:09:45 -05:00
jrgissing 8387b2953b bond_react:correctly delete internally-created fixes 2019-01-09 23:14:24 -07:00
Jacob Gissinger e82999ecb4
Merge pull request #39 from lammps/master 
rebase
 2019-01-09 22:17:33 -07:00
Stan Moore 60693a5f8a Change Kokkos SNAP energy shared arrays from thread to team 2019-01-07 16:26:16 -07:00
Axel Kohlmeyer 61c36dd768
Merge pull request #1277 from stanmoore1/kk_reax_bugfix 
Fix memory issue in Kokkos Reax
 2019-01-07 14:36:22 -05:00
Stan Moore 7fe7dd95d0 Fix memory issue in pair_reaxc_kokkos 2019-01-07 12:09:36 -07:00
Axel Kohlmeyer 06f9933c55
Merge pull request #1276 from akohlmey/rename-lebedva-sources 
Rename pair style lebedeva/z sources
 2019-01-07 11:32:54 -05:00
Stan Moore 3d374aa8b3 Merge branch 'master' into kk_snap 2019-01-07 08:44:36 -07:00
Axel Kohlmeyer 98e0d6eab2 rename sources for pair style lebedeva to be consistent with style name 2019-01-06 21:42:08 -05:00
Axel Kohlmeyer 5ec9623294
Merge pull request #1274 from lammps/rerun-doc 
add parallel dump file info to rerun doc page
 2019-01-06 21:36:56 -05:00
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