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14325 Commits

Author SHA1 Message Date
Steven J. Plimpton d5ec76290b patch 20Apr18 2018-04-20 17:22:38 -06:00
Steve Plimpton 836027dbd8
Merge pull request #867 from stanmoore1/kk_tweaks 
Tweaks to KOKKOS package
 2018-04-20 14:35:58 -06:00
Steve Plimpton c5127eca89
Merge pull request #872 from akohlmey/ave-correlate-long-bugfix 
Bugfix for fix ave/correlate/long
 2018-04-20 09:30:02 -06:00
Axel Kohlmeyer a087813d01 incorporate bugfix for fix ave/correlate/long from jorge ramirez 2018-04-18 07:26:13 -04:00
Steve Plimpton 48e42a4e1e
Merge pull request #824 from jrgissing/write_data-noextra 
Write_data nofix option
 2018-04-13 10:27:21 -06:00
Steve Plimpton 6027de5387
Merge pull request #870 from lammps/doc-tweak 
add info to compute heat/flux doc page and a small update to the developer's guide
 2018-04-13 10:26:31 -06:00
Axel Kohlmeyer 398f3173aa remove trailing whitespace 2018-04-13 11:38:02 -04:00
Axel Kohlmeyer 798fcacd77 update example for API change in Fix::copy_arrays() 2018-04-13 11:37:51 -04:00
Steven J. Plimpton bc0fd5496a add info to compute heat/flux doc page 2018-04-13 08:57:24 -06:00
Steve Plimpton 430027465f
Merge pull request #868 from junghans/latte 
cmake: update latte to v1.1.1
 2018-04-13 08:44:59 -06:00
Steve Plimpton 7f9400eadc
Merge pull request #865 from athomps/fix_gcmc_temperature 
Made ndof dynamic for temperature fixes and computes
 2018-04-13 08:44:41 -06:00
Steve Plimpton 1b965d4d3a
Merge pull request #863 from ellio167/kim-update 
KIM API interface update
 2018-04-13 08:43:56 -06:00
Axel Kohlmeyer 8f1487fbc6 update lib/latte/Install.py to be consistent with CMake config 2018-04-11 11:20:39 -04:00
Christoph Junghans e2bc4d461e cmake: update latte to v1.1.1 2018-04-10 17:26:16 -06:00
Christoph Junghans dee945c01d cmake: bump openkim to v1.9.4 2018-04-10 15:44:13 -06:00
Axel Kohlmeyer bc49ce611a restore python3 compatibility 2018-04-09 23:08:49 -04:00
Christoph Junghans 72cd13aac7 cmake: add openkim build as external project 2018-04-06 17:22:54 -06:00
Stan Moore 49d524e442 Remove unused variables in pair_reaxc_kokkos 2018-04-05 11:58:47 -06:00
Stan Moore 3c6102a0c3 Tweak whitespace in Makefile.kokkos_cuda_mpi 2018-04-05 11:49:57 -06:00
Stan Moore 4517c85c77 Use reference to improve performance in pair_reaxc_kokkos 2018-04-05 11:47:22 -06:00
Stan Moore aa4f044709 Deallocate views of views in serial to prevent race condition in Kokkos profiling tools 2018-04-05 11:44:19 -06:00
Axel Kohlmeyer 2d4e0fcfd3 purge deleted file in KIM package 2018-04-04 13:24:05 -04:00
Axel Kohlmeyer 4fa95de91c update logfiles for gcmc example inputs 2018-04-04 12:33:48 -04:00
Axel Kohlmeyer 24e0ca5377 avoid warning about group all 2018-04-04 12:28:20 -04:00
Axel Kohlmeyer e1a17d428f print the warning about using group all with fix gcmc only from MPI rank 0 2018-04-04 12:26:43 -04:00
Steve Plimpton 8e3ba36a4f
Merge pull request #866 from lammps/header-error-messages 
add placeholders to include files for error messges
 2018-04-04 09:45:07 -06:00
Axel Kohlmeyer 12bc84163d remove or reformulate references to USER-CUDA package, which no longer exists 2018-04-04 11:06:20 -04:00
Steven J. Plimpton 5221ac2d55 add placeholders to include files for error messges 2018-04-03 17:48:31 -06:00
Ryan S. Elliott af8e258ebb Revert to previous code without plug-in interface 2018-04-03 17:17:23 -05:00
Aidan Thompson d1356c1d76 Made ndof dynamic for temperature fixes and computes 2018-04-03 15:07:04 -06:00
Ryan S. Elliott 3f3bab4e71 Create KIM_LAMMPS_PlugIn.h & related changes 2018-04-02 11:45:35 -05:00
Ryan S. Elliott f089d8d247 use correct installed kim lib when adding new models 2018-04-02 09:39:44 -05:00
Ryan S. Elliott 25d2f4b1f6 Update pair_kim for v1.9.4 and versatile linking 
Use dlopen instead of directly linking to kim-api
library.  This will allow for easier distribution
of LAMMPS with support for KIM Models.
 2018-04-02 09:39:44 -05:00
Steven J. Plimpton 0bfb6f0c2a Merge branch 'master' of github.com:lammps/lammps 2018-03-30 15:22:15 -06:00
Steven J. Plimpton 7786cb5a4b patch 30Mar18 2018-03-30 15:21:55 -06:00
Steve Plimpton e476f89b47
Merge pull request #860 from lammps/doctweak 
alphabetize correction in docs
 2018-03-30 10:10:34 -06:00
Steven J. Plimpton bfc07712cf alphabetize correction in docs 2018-03-30 09:48:15 -06:00
Steve Plimpton ee5ad9cbb3
Merge pull request #857 from lammps/resetids 
new reset_ids command and dump_modify delay option
 2018-03-30 09:45:02 -06:00
Steve Plimpton a19e8fb269
Merge branch 'master' into resetids 2018-03-30 09:15:24 -06:00
Steve Plimpton 81caeffb38
Merge pull request #855 from lammps/dumpinc 
new dump_modify refresh and compute displace/atom refresh commands fo…
 2018-03-30 09:07:19 -06:00
Axel Kohlmeyer a4795df5f9 complete integration of reset_ids into the documentation build system 2018-03-30 10:49:38 -04:00
Axel Kohlmeyer ef8423918a
fix typo 2018-03-29 17:04:53 -04:00
Steve Plimpton 0984e94c04
Merge pull request #858 from junghans/fix_return 
MathSpecial::fm_exp: fix return value on ppc64
 2018-03-29 08:11:33 -06:00
Steve Plimpton 2a930dac42
Merge pull request #856 from akohlmey/fix_srp_bugfix 
Bugfix for SRP with triclinic cells
 2018-03-29 08:10:55 -06:00
Steven J. Plimpton 09313cf3b5 shift files into doc/src 2018-03-28 13:35:13 -06:00
Axel Kohlmeyer 6dff29bb9c remove files that were added in error last summer by a pull request 2018-03-28 13:52:07 -04:00
Christoph Junghans c664f46b31 MathSpecial::fm_exp: fix return value on ppc64 2018-03-28 11:51:04 -06:00
Steven J. Plimpton 5fd17670b1 new reset_ids command and dump_modify delay option 2018-03-28 11:31:35 -06:00
Axel Kohlmeyer b37664b44e squash bug in fix srp that was incorrectly comparing cutoffs for triclinic cells 2018-03-28 10:57:13 -04:00
Steve Plimpton b5b0f67bcd
Merge pull request #852 from akohlmey/collected-small-bugfixes-and-updates 
Collected small bugfixes and cleanups
 2018-03-27 15:43:57 -06:00