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17036 Commits

Author SHA1 Message Date
Axel Kohlmeyer 585403d650
Merge pull request #1397 from ellio167/kim-api-fix-1396 
Rename FindKIM-API.cmake.in to FindKIM-API.cmake
 2019-03-30 22:00:17 -04:00
Ryan S. Elliott a28ae7c2c0 Rename FindKIM-API.cmake.in to FindKIM-API.cmake 
Fixes: #1396
 2019-03-30 13:56:02 -05:00
Axel Kohlmeyer 560ccb2719
Merge pull request #1387 from akohlmey/next-patch-release 
Step version string for next patch release
 2019-03-29 14:25:45 -04:00
Axel Kohlmeyer dd22b80a9d
Merge pull request #1393 from akohlmey/collected-small-changes 
Collected small changes
 2019-03-29 13:57:07 -04:00
Axel Kohlmeyer ff7f129a5d
remove trailing whitespace 2019-03-29 11:37:26 -04:00
Axel Kohlmeyer 17cd650622
Merge branch 'master' into collected-small-changes 2019-03-29 11:35:15 -04:00
Axel Kohlmeyer 4eafb624b7
Merge pull request #1392 from ellio167/kim-2.0.2 
Updates for kim-api-2.0.2 release
 2019-03-29 11:31:00 -04:00
Axel Kohlmeyer 677753731f
Merge pull request #1395 from vishalkenchan/fix_unset_variable 
Set Coulomb summation cutoff radii when it is explicitly specified
 2019-03-29 10:37:29 -04:00
Axel Kohlmeyer 30929d95e2
Merge pull request #1342 from dsbolin/gran_mods 
New generalized granular pair style added
 2019-03-29 10:37:07 -04:00
Axel Kohlmeyer 75382cf265
update documentation tweaks to run cleanly 2019-03-29 10:34:34 -04:00
Axel Kohlmeyer ff819be807
more 'war on tabs' 2019-03-29 10:21:44 -04:00
Axel Kohlmeyer 13255d6338
step version to 29 March 2019 2019-03-29 09:20:33 -04:00
Vishal Boddu 6a60dad2c3 Set Coulomb summation cutoff radii in the case it is explicitly specified. 2019-03-29 10:02:15 +01:00
Axel Kohlmeyer 1bf5047c7a
document new CUDA_MPS_SUPPORT option in CMake 2019-03-28 18:03:54 -04:00
Axel Kohlmeyer 747ddf2642
expose -DCUDA_PROXY define to CMake so that the GPU package can be used with nvidia MPS proxy server 2019-03-28 17:15:05 -04:00
Ryan S. Elliott 9d0e518cc5 Updates for kim-api-2.0.2 release 2019-03-28 15:35:22 -05:00
Axel Kohlmeyer 088a672196
replace (evil) tabs with (nice) spaces 2019-03-28 16:20:57 -04:00
Axel Kohlmeyer 30bca9f91e
force loading of Sphinx version 1.7.6 instead of 2.0.0 or later, so the spellchecker keeps working 2019-03-28 16:20:19 -04:00
Axel Kohlmeyer 93f531441a
Merge pull request #1388 from lammps/tiled-bug 
bug fix for tiled communication at cutoffs near box size
 2019-03-28 13:45:41 -04:00
Axel Kohlmeyer d71d12d2de
Merge pull request #1391 from akohlmey/more-small-changes 
Error out when per-atom stress is requested for USER-INTEL styles
 2019-03-28 13:45:10 -04:00
Axel Kohlmeyer 74bfd78b06
Merge pull request #1390 from ckadding/master 
Fix typos in argument checking for  compute pressure/cylinder
 2019-03-28 13:44:53 -04:00
Axel Kohlmeyer 4aff7191e7
small whitespace cleanup 2019-03-28 13:02:14 -04:00
Axel Kohlmeyer eab939af23
add a note about the lack of stress/atom in USER-INTEL to the manual 2019-03-28 12:47:06 -04:00
Axel Kohlmeyer 16f66dc561
error out when per-atom stress is requested for bonded interactions with USER-INTEL 2019-03-28 12:38:41 -04:00
Axel Kohlmeyer 61483da58b
error out when per-atom stress is requested 2019-03-28 12:25:40 -04:00
Axel Kohlmeyer ab12a7c95b
use consistent constants from math_const.h and fast integer powers from math_special 2019-03-28 11:58:04 -04:00
ckadding 196b8c6eab
Fix typos in error checking 2019-03-28 11:53:32 -04:00
Axel Kohlmeyer b9bddd7ba6
use ev_init() and add some more cosmetic changes to pair granular 2019-03-28 11:47:41 -04:00
Axel Kohlmeyer 2fa6e913ef
Merge branch 'master' into gran_mods 2019-03-28 11:46:44 -04:00
Axel Kohlmeyer 3cc740b9d3
handle granular specific pair style flags consistently and make sure they are never accessed uninitialized 2019-03-28 11:46:04 -04:00
Axel Kohlmeyer 03ee03c043
remove set but unused flag 2019-03-28 11:44:50 -04:00
Axel Kohlmeyer 5d7c52e114
clean up whitespace issues caused by commit 5210c4c3a4 2019-03-28 11:23:37 -04:00
Steve Plimpton 5210c4c3a4 cosmetic reformatting of new GRANULAR files 2019-03-27 16:58:14 -06:00
Steve Plimpton 6b09f6d490 bug fix for tiled communication at cutoffs near box size 2019-03-27 15:51:10 -06:00
Axel Kohlmeyer 28a6dcd1c3
Merge pull request #1384 from lammps/rendezvous2 
second attempt at adding rendezvous protocol for some to some communication.
 2019-03-27 17:44:16 -04:00
Axel Kohlmeyer 2ad9355140
Merge pull request #1383 from akohlmey/final-changes-for-patch 
Several small changes and tweaks for patch release
 2019-03-27 17:00:56 -04:00
Axel Kohlmeyer e63d2cee87
Merge pull request #1375 from akohlmey/install-python-for-cmake 
Refactor python module installer and add install-python target to CMake
 2019-03-27 16:47:25 -04:00
Axel Kohlmeyer b685a0a7b8
need to use fabs() when computing deltas when checking image flags for consistency 2019-03-27 15:47:14 -04:00
Axel Kohlmeyer c4fd658e9d
rename micelle-rigid to micelle.rigid 2019-03-27 11:07:14 -04:00
Axel Kohlmeyer 8a384df5c3
use utils::strmatch() instead of strncmp() 2019-03-27 06:19:42 -04:00
Axel Kohlmeyer 8ba1d76055
some dead code removal and more whitespace cleanup 2019-03-27 05:38:41 -04:00
Axel Kohlmeyer af8f06141f
Step version string for next patch release 2019-03-26 23:02:07 -04:00
Axel Kohlmeyer 03e86c4d17
update python module installation instructions 2019-03-26 22:49:21 -04:00
Axel Kohlmeyer 9d22f82ba7
update PyLAMMPS documentation/tutorial for CMake and the refactored installation process 2019-03-26 22:42:09 -04:00
Axel Kohlmeyer 3867972ae8
make PYTHON_INSTDIR a cached variable and implement changes suggested by @junghans 2019-03-26 22:08:53 -04:00
Axel Kohlmeyer 77e323d28c
prefix option in install.py not needed 2019-03-26 21:55:07 -04:00
Axel Kohlmeyer 1926c95625
correct micelle data file without overwriting the molecule ids 2019-03-26 19:08:58 -04:00
Axel Kohlmeyer b6b0d0b30e
minor whitespace cleanup commit to retrigger PR tests on github 2019-03-26 16:43:09 -04:00
Axel Kohlmeyer dbd458e9e3
update micelle example with corrected data file and rigid body input 2019-03-26 16:35:35 -04:00
Axel Kohlmeyer 5a6a8a9e57
Merge pull request #1379 from lammps/hyper 
Hyper-dynamics update
 2019-03-26 16:30:37 -04:00