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14940 Commits

Author SHA1 Message Date
Richard Berger d00eaef070 Allow 'set' command to change atom velocities 2018-07-13 23:05:44 -04:00
Steve Plimpton 6dfb74f23e
Merge pull request #997 from lammps/balance-bug-fix 
2 small bug fixes to load balancing
 2018-07-11 16:13:22 -06:00
Steven J. Plimpton b31f0245d0 2 small bug fixes to load balancing 2018-07-11 15:55:16 -06:00
Steve Plimpton f288331874
Merge pull request #993 from lammps/doc-plus-makefile 
better rRESPA doc page, also a new Makefile.theta
 2018-07-11 12:53:31 -06:00
Steven J. Plimpton acdc240cdd better rRESPA doc page, also a new Makefile.theta 2018-07-11 08:42:28 -06:00
Steve Plimpton 69baaaec16
Merge pull request #991 from akohlmey/collected-small-updates 
Collected small updates for the next patch release
 2018-07-11 07:50:31 -06:00
Axel Kohlmeyer 1f1447c3ac need to update exclusions with the new atom IDs in case of molecular systems 2018-07-11 07:22:47 -04:00
Axel Kohlmeyer 1ed25d195b convert c-style includes for c-library calls to c++-style 2018-07-10 09:48:49 -04:00
Axel Kohlmeyer 792b182cb0 whitespace cleanup 2018-07-10 09:46:08 -04:00
julient31 ade9b7bfc3 Commit2 JT 070918 
- modified the citeme reference (replaced by the JCP one)
- same modification in doc and src/SPIN
 2018-07-10 09:44:14 -04:00
julient31 9d5dc561ca Commit1 JT 070918 
- created README in examples/SPIN
- modified doc/src/set.txt to define 'spin' and 'spin/random' keywords
 2018-07-10 09:44:14 -04:00
Axel Kohlmeyer 199c96f985 update and clarify the choice of atom ids for angle style dipole (which is not really an angle potential) 2018-07-10 09:22:41 -04:00
Axel Kohlmeyer ad4f61a5ce update fatbin makefile for libgpu.a to latest additions 2018-07-10 09:07:54 -04:00
Steven J. Plimpton a52ddf8759 patch 29Jun18 2018-06-30 08:03:24 -06:00
Steve Plimpton 0f71ed1fec
Merge pull request #983 from akohlmey/python-module-typo 
fix typo in python module
 2018-06-29 17:23:45 -06:00
Axel Kohlmeyer 43ffee980d fix typo in python module 2018-06-29 19:07:14 -04:00
Steve Plimpton 560b34aad0
Merge pull request #982 from lammps/doc-tweak-again 
couple more doc tweaks - sigh
 2018-06-29 16:35:46 -06:00
Steven J. Plimpton ea35235ca0 couple more doc tweaks - sigh 2018-06-29 16:12:25 -06:00
Steve Plimpton 474b59a1f3
Merge pull request #981 from lammps/latte-tweak 
fix glitch in ABIVERSION in fix latte
 2018-06-29 16:03:45 -06:00
Steve Plimpton c63d77d0b8
Merge pull request #980 from lammps/spin-doc 
added SPIN package to Section_packages doc
 2018-06-29 15:26:36 -06:00
Steven J. Plimpton bf9646cbbe fix glitch in ABIVERSION in fix latte 2018-06-29 15:08:19 -06:00
Steven J. Plimpton d2dd76e655 added SPIN package to Section_packages doc 2018-06-29 14:56:27 -06:00
Steve Plimpton d649a6fe38
Merge pull request #979 from rbberger/small-python-fix 
Fixes issue #975
 2018-06-29 14:55:25 -06:00
Richard Berger a8b7153f4e Fixes issue #975 2018-06-29 16:03:38 -04:00
Steve Plimpton c3fe26a614
Merge pull request #977 from akohlmey/collected-small-changes 
Collected small changes for the next patch release
 2018-06-29 13:57:14 -06:00
Richard Berger bbe77e4c31 Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes 2018-06-29 15:33:23 -04:00
Richard Berger b819018084 Revert change to CMakeLists.txt which only works with 3.9+ 2018-06-29 15:31:15 -04:00
Axel Kohlmeyer 6900f9edf9 Merge branch 'master' into collected-small-changes 2018-06-29 14:59:02 -04:00
Steve Plimpton 11a8d4e1c3
Merge pull request #978 from lammps/new-makefiles 
new ARM makefiles, also some doc tweaks
 2018-06-29 12:53:58 -06:00
Steve Plimpton d9396df5b9
Merge pull request #976 from akohlmey/collected-cmake-changes 
Collected cmake changes
 2018-06-29 12:53:18 -06:00
Axel Kohlmeyer 0e047f2786 Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes 2018-06-29 12:05:28 -04:00
Steven J. Plimpton ec99b0957c new ARM makefiles, also some doc tweaks 2018-06-29 08:06:51 -06:00
Axel Kohlmeyer 75a3968039 multiple small tweaks to compute entropy/atom 
- improve error detection and messages
- avoid sigma/cutoff to be zero (and thus division by zero)
- move new/delete of temporary storage outside of loop
 2018-06-29 06:48:11 -04:00
Axel Kohlmeyer a3a2981cd2 remove unused class member 2018-06-29 01:22:35 -04:00
Axel Kohlmeyer 4f9c0456e6 eliminate variable length arrays from compute entropy/atom 2018-06-29 01:22:26 -04:00
Axel Kohlmeyer ad4720ef00 make various compiler instrumentation flags "advanced" options 2018-06-29 01:00:20 -04:00
Axel Kohlmeyer 946bca82c5 add options to support GNU gcc sanitizers 2018-06-29 00:56:35 -04:00
Axel Kohlmeyer 85d7f7ddc9 Merge branch 'cmake_presets' of https://github.com/rbberger/lammps into collected-cmake-changes 2018-06-29 00:23:52 -04:00
Axel Kohlmeyer ee0e9f94f1 Merge branch 'cmake_misc' of https://github.com/junghans/lammps into collected-cmake-changes 2018-06-29 00:16:19 -04:00
Axel Kohlmeyer 9f1aabea50 Merge branch 'cmake-fix-check-for-installed' of https://github.com/akohlmey/lammps into collected-cmake-changes 2018-06-29 00:13:23 -04:00
Axel Kohlmeyer b3bc5fd823 Merge branch 'record-compile-flags' of https://github.com/akohlmey/lammps into collected-cmake-changes 2018-06-29 00:09:51 -04:00
Richard Berger e0dc53ab3f Simplify CreateStyleHeader CMake utility 2018-06-28 14:22:37 -04:00
Richard Berger 206d349d5b Simplify DetectBuildSystemConflict CMake utility 2018-06-28 14:16:56 -04:00
Richard Berger 4d629872d8 CMake preset docs wording 2018-06-28 14:05:25 -04:00
Christoph Junghans 7a783870e2 Merge remote-tracking branch 'origin/master' into cmake_misc 2018-06-28 11:19:54 -06:00
Christoph Junghans 0df8587c18 cmake: make GPU_ARCH free form 2018-06-28 11:13:51 -06:00
Steve Plimpton ad3d049edd
Merge pull request #974 from akohlmey/moltemplate-2.8.6 
Update moltemplate tool to version 2.8.6
 2018-06-28 07:34:52 -06:00
Axel Kohlmeyer 7abc960d39 import moltemplate 2.8.6 from andrew jewett 2018-06-28 08:18:35 -04:00
Richard Berger 23fb0370a9 Update CMake documentation 2018-06-28 00:39:24 -04:00
Axel Kohlmeyer a043ddcb82
Merge branch 'master' into cmake_misc 2018-06-27 21:12:25 -04:00