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11500 Commits

Author SHA1 Message Date
dstelter92 94f14ab051 spell check, minor typos 2016-11-16 15:34:32 -05:00
dstelter92 4641c9e568 Added basic documentation for grem fix 2016-11-16 13:36:13 -05:00
dstelter92 950442b8b1 added check for nvt vs npt, enabled nvt simulation with fix_grem 2016-11-15 21:53:28 -05:00
Axel Kohlmeyer 1c68e42ecc fix_modify is not longer needed 2016-11-14 13:43:28 -05:00
Axel Kohlmeyer 5f94b31806 add multi-replica example for gREM 2016-11-14 10:12:48 -05:00
Axel Kohlmeyer fdf5d68f9f allow to extract properties in NH integrator only when they are active 2016-11-14 09:27:33 -05:00
Axel Kohlmeyer 0c25f3b1d6 whitespace cleanup 2016-11-13 23:20:09 -05:00
Axel Kohlmeyer 14c7cf4197 retrieve target temperature and pressure from fix npt. add sanity checks. 2016-11-13 23:18:59 -05:00
Axel Kohlmeyer 26870f223d add example for gREM 2016-11-13 23:18:14 -05:00
Axel Kohlmeyer 09544d0698 bugfix for compute pressure/grem: must make a copy of argument strings 2016-11-13 19:19:52 -05:00
Axel Kohlmeyer 20daf82463 initial import of adapted gREM code by David Stelter and Edyta Malolepsza 
The following changes were made:
- the modifications to compute pressure were transferred to a derived class compute pressure/grem
- fix scaleforce was renamed to fix grem
- identifying the grem fix was simplified as fix grem passes an additional argument to compute pressure/grem
- dead code was removed in both files
- checking of arguments was tightened
 2016-11-13 18:44:10 -05:00
Steve Plimpton 9806da69f3 Stan bug fixes for fix reaxc/bonds/kk 2016-11-09 15:47:50 -07:00
sjplimp bfea3dce7d Merge pull request #268 from arielzn/born_dsf 
pair styles born/coul/dsf and born/coul/dsf/cs added
 2016-11-09 11:57:09 -07:00
sjplimp eef862ee1c Merge pull request #267 from akohlmey/pager-help 
use pager for help message, if connected to stdout
 2016-11-09 11:53:43 -07:00
sjplimp 0cc2fbf1d6 Merge pull request #266 from andeplane/IP_USER_OMP 
Initializing pointers in USER-OMP
 2016-11-09 11:52:05 -07:00
sjplimp ae00666994 Merge pull request #265 from andeplane/IP_DIFF_DPD 
Initializing pointers in USER-DIFFRACTION and USER-DPD
 2016-11-09 11:51:53 -07:00
sjplimp 51b3b5fb35 Merge pull request #264 from andeplane/IP_SNAP_SRD 
Initialize pointers in SNAP and SRD
 2016-11-09 11:51:44 -07:00
sjplimp 176f2c3aa1 Merge pull request #263 from andeplane/IP_RIGID_SHOCK 
Initialize pointers in RIGID and SHOCK
 2016-11-09 11:51:36 -07:00
sjplimp 3f71bfb185 Merge pull request #262 from andeplane/IP_PERI_QEQ_REPLICA 
Initializing pointers in PERI, QEQ and REPLICA
 2016-11-09 11:51:25 -07:00
sjplimp cf3ab51679 Merge pull request #261 from andeplane/IP_MISC_MOLECULE 
Initialized pointers in MISC and MOLECULE
 2016-11-09 11:51:09 -07:00
sjplimp 59922f894b Merge pull request #260 from andeplane/IP_MANYBODY_MC 
Initialize pointers in MANYBODY and MC
 2016-11-09 11:51:01 -07:00
sjplimp 5e2b9d8bf3 Merge pull request #259 from andeplane/IP_KSPACE 
Initialize pointers in KSPACE
 2016-11-09 11:50:50 -07:00
sjplimp 2d132cad6b Merge pull request #258 from andeplane/IP_GRANULAR 
Initialize pointers in GRANULAR
 2016-11-09 11:50:41 -07:00
sjplimp ef6801f8bf Merge pull request #257 from andeplane/IP_CORESHELL 
Initialize pointers in CORESHELL
 2016-11-09 11:50:31 -07:00
sjplimp c81a723642 Merge pull request #256 from andeplane/IP_BODY 
Initialized pointers in BODY
 2016-11-09 11:50:23 -07:00
sjplimp f9eb2a99ce Merge pull request #255 from andeplane/IP_ASPHERE 
Initialize pointers in ASPHERE
 2016-11-09 11:50:11 -07:00
sjplimp 16a02ef27d Merge pull request #254 from andeplane/IP_root 
Initialized pointers in src folder
 2016-11-09 11:47:21 -07:00
Steve Plimpton 2c801320c2 fixed links in Section_intro.txt 2016-11-09 11:46:10 -07:00
arielzn 9de1a2a08f added input using born/coul/dsf/cs to examples/coreshell 2016-11-08 18:27:44 +01:00
arielzn cdb5d47e9f add FLERR argument to force->bounds() in born/coul/dsf 2016-11-08 18:24:54 +01:00
Steve Plimpton a23b287a7a sync with SVN for creation of stable release 2016-11-08 09:05:50 -07:00
Steve Plimpton 31204aab6a sync with SVN 2016-11-08 08:57:51 -07:00
arielzn 25e7d074cf documentation added for born/coul/dsf and born/coul/dsf/cs styles 2016-11-08 16:51:54 +01:00
arielzn 667f4dfe28 pair style born/coul/dsf added with its coreshell version 2016-11-08 11:32:38 +01:00
Axel Kohlmeyer 21694ca3a8 improve help and it through a pager, when screen == stdout 2016-11-07 17:10:12 -05:00
Axel Kohlmeyer 9b910d5511 make name of the actual executable (i.e. arg[0]) accessible 2016-11-07 17:07:40 -05:00
Anders Hafreager 054ab6bff3 Initializing pointers in USER-OMP 2016-11-07 21:07:10 +01:00
Anders Hafreager 616420cda8 Initializing pointers in USER-DIFFRACTION and USER-DPD 2016-11-07 20:51:36 +01:00
Anders Hafreager fb3ac9afba Initialize pointers in SNAP and SRD 2016-11-07 20:30:38 +01:00
Anders Hafreager 7cd7cda2d4 Initialize pointers in RIGID and SHOCK 2016-11-07 20:22:04 +01:00
Anders Hafreager db0524278a Initializing pointers in PERI, QEQ and REPLICA 2016-11-07 19:58:27 +01:00
Anders Hafreager 1ff75eaba2 Initialized pointers in MISC and MOLECULE 2016-11-07 17:15:48 +01:00
Anders Hafreager 30dede867a Initialize pointers in MANYBODY and MC 2016-11-07 17:02:32 +01:00
Anders Hafreager a5c6104d64 Initialize pointers in KSPACE 2016-11-07 16:54:59 +01:00
Anders Hafreager c5869bdee2 Initialize pointers in GRANULAR 2016-11-07 16:33:50 +01:00
Anders Hafreager e7a2c6b5d1 Initialize pointers in CORESHELL 2016-11-07 16:26:16 +01:00
Anders Hafreager 06959a9c59 Initialized pointers in BODY 2016-11-07 16:21:08 +01:00
Anders Hafreager cd65d44d95 Initialize pointers in ASPHERE 2016-11-07 16:15:39 +01:00
Anders Hafreager 45f2e86dd6 NULLed ptrs in files 2016-11-07 16:07:37 +01:00
Anders Hafreager f8226e8ae5 NULL ptrs in dump_custom and dump_image 2016-11-07 15:56:47 +01:00