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12365 Commits

Author SHA1 Message Date
Steve Plimpton 4b9d0a9566 sync with SVN 2017-03-28 13:26:12 -06:00
Steve Plimpton 0637f23875 patch 28Mar17 2017-03-28 13:12:23 -06:00
sjplimp 9f6e126a2f Merge pull request #437 from ohenrich/user-cgdna 
User cgdna
 2017-03-28 12:52:26 -06:00
sjplimp 645f56cf70 Merge pull request #436 from Pakketeretet2/better_incorrect_input_handling_nh 
Changed the check on initial and final temperature to <= 0 for both.
 2017-03-28 12:51:17 -06:00
sjplimp 80e5111dca Merge pull request #434 from akohlmey/imgflags-in-library 
improved image flag handling in library interface
 2017-03-28 12:50:13 -06:00
sjplimp 7e9f05b617 Merge pull request #433 from akohlmey/fixes-for-stable 
More small fixes for stable release
 2017-03-28 12:49:09 -06:00
Axel Kohlmeyer 1d8f0c762d Merge branch 'master' into fixes-for-stable 2017-03-28 14:37:30 -04:00
Axel Kohlmeyer ef6070cbde remove executable permissions for potential files 2017-03-28 14:35:58 -04:00
Steve Plimpton 61f3ff1d2b Merge branch 'master' of github.com:lammps/lammps 2017-03-28 12:35:33 -06:00
Steve Plimpton 111d350a22 fix gcmc units change for chemical potential 2017-03-28 12:34:46 -06:00
sjplimp 1dfd61f532 Merge pull request #432 from Pakketeretet2/user_manifold_fix 
Fixed a bug with equal-style variables as manifold params.
 2017-03-28 12:33:45 -06:00
Oliver Henrich 5c1f5462e7 Removed contribution line from header files 2017-03-28 19:08:24 +01:00
Oliver Henrich 66a6375405 Resolved merge conflict 2017-03-28 18:58:31 +01:00
Oliver Henrich 604afebf6f Update to oxDNA2 2017-03-28 18:22:02 +01:00
Oliver Henrich 8afed61db1 Upgrade to oxDNA2 2017-03-28 18:16:36 +01:00
Stefan Paquay ee55a98103 Changed the check on initial and final temperature to <= 0 for both. 2017-03-28 11:22:10 -04:00
Axel Kohlmeyer f8da9a866a synchronize dump custom/vtk documentation with that of dump custom 2017-03-28 11:00:22 -04:00
Axel Kohlmeyer 28bdebd3c0 avoid segfault when calling PPPM*::memory_usage() before grid communication is initialized 2017-03-28 07:50:48 -04:00
Axel Kohlmeyer fc51c38abb add some docs for the special treatment of image flags 2017-03-28 02:22:45 -04:00
Axel Kohlmeyer 443ea13eff add image flag packing/unpacking to library/python interface 2017-03-28 02:05:05 -04:00
Axel Kohlmeyer 5feeb79c13 one more line of dead code removed 2017-03-27 15:16:28 -04:00
Axel Kohlmeyer a241b2d0f7 fix problems with references 2017-03-27 15:01:32 -04:00
Axel Kohlmeyer 61e7595a94 remove references to xmovie, streamline dump and viz descriptions 2017-03-27 14:59:58 -04:00
Axel Kohlmeyer da9096750e update .gitignore for newly added files 2017-03-27 14:30:21 -04:00
Axel Kohlmeyer 87ea9ba661 bugfix for library interface 2017-03-27 14:29:13 -04:00
Axel Kohlmeyer c041727e4f remove dead code and reduce trivial compiler warnings (clang++) 2017-03-27 14:28:50 -04:00
Stefan Paquay 3feffbe1de Removed diagnostics. 2017-03-27 13:49:53 -04:00
Stefan Paquay 04fd038d35 Fixed a bug with equal-style variables as manifold params. 2017-03-27 13:46:57 -04:00
Steve Plimpton 3dfe4505dd 24Mar17 patch sync with SVN 2017-03-24 15:17:51 -06:00
Steve Plimpton 394e9b42b0 new CHARMM pair styles with force swithing/shifting 2017-03-24 13:53:07 -06:00
sjplimp e6fcaefe95 Merge pull request #431 from v0i0/fix-airebo-morse 
Fix airebo/morse
 2017-03-24 10:03:29 -06:00
sjplimp f5a85d68ad Merge pull request #429 from akohlmey/updates-for-stable 
Collected updates for stable release
 2017-03-24 10:01:23 -06:00
sjplimp 277b93cb89 Merge pull request #417 from tonnamb/add-pair-zhou 
add new pair potential for metal-organic interactions - pair style momb
 2017-03-24 09:41:30 -06:00
Axel Kohlmeyer 8820315ff9 Merge branch 'master' into updates-for-stable 2017-03-23 17:57:02 -04:00
Steve Plimpton 44841f6891 fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof 2017-03-23 15:31:27 -06:00
Axel Kohlmeyer 2cdcd6d630 remove one more reference to xmovie 2017-03-23 16:03:25 -04:00
Axel Kohlmeyer 47cade2bcf re-arranged functions to make it easier to compare with non-threaded. port bugfixes to airebo to USER-OMP 2017-03-23 15:19:02 -04:00
Axel Kohlmeyer a72efbea36 whitespace cleanup 2017-03-23 15:18:23 -04:00
Axel Kohlmeyer 5c9892c083 apply airebo/m bugfix also to USER-OMP version 2017-03-23 14:14:49 -04:00
Axel Kohlmeyer 9ecc5c8cf7 Merge branch 'fix-airebo-morse' of https://github.com/v0i0/lammps into pull-431 2017-03-23 14:12:37 -04:00
Markus Hoehnerbach 47cebb0d23 And getting it right... 2017-03-23 17:43:27 +01:00
Markus Hoehnerbach f127e428cc Fix airebo/morse 
Introduced in b3d2fb91, PCCf_2_0 does not get initialized in ::settings
in PairAIREBOMorse. Future proof by calling super-class.
 2017-03-23 17:37:49 +01:00
Axel Kohlmeyer 568b67eee9 include citation for reference paper into pair style momb 2017-03-23 12:00:53 -04:00
Axel Kohlmeyer 865b41e201 make pair style momb example follow LAMMPS conventions more closely 2017-03-23 11:50:10 -04:00
Axel Kohlmeyer b88a749680 rename a couple more references to pair style zhou into momb 2017-03-23 11:38:33 -04:00
Tonnam Balankura 02e65900e6 add example log file generated from 17Nov16 version of lammps, make minimize and run short in system.in 2017-03-23 11:03:00 -04:00
Tonnam Balankura 343c9eda82 change zhou to momb in src/USER-MISC/README 2017-03-23 10:24:13 -04:00
Tonnam Balankura df8dbec676 rename pair_zhou to pair_momb in src and change class name from PairZhou to PairMomb 2017-03-23 10:22:49 -04:00
Tonnam Balankura 1075be7eca rename zhou to momb in examples 2017-03-23 10:18:15 -04:00
Tonnam Balankura 6d395ec511 change name zhou to momb in docs, fix grammar 2017-03-23 10:08:47 -04:00