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16905 Commits

Author SHA1 Message Date
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
Axel Kohlmeyer 07a6749ddc
install LAMMPS python module with either install-python or install target if prerequisites are given 2019-03-26 16:00:48 -04:00
Axel Kohlmeyer 26b90727b3
whitespace cleanup 2019-03-26 13:26:09 -04:00
Axel Kohlmeyer cf349633f7
cosmetic changes 2019-03-26 13:09:49 -04:00
Steve Plimpton efad31f474 bug fixes to added rendezvous algorithms 2019-03-26 10:09:16 -06:00
Axel Kohlmeyer e2e4fe2cf7
Merge pull request #1380 from julient31/minimizer_spin 
Add a spin minimizer in the SPIN package
 2019-03-26 11:52:21 -04:00
Axel Kohlmeyer 89bc79f657
Merge pull request #1382 from lammps/revert-1238-rendezvous 
Revert "Rendezvous"
 2019-03-26 11:51:27 -04:00
Axel Kohlmeyer fff28a8666
remove trailing whitespace 2019-03-26 11:17:21 -04:00
Axel Kohlmeyer 1266b866e0
add some degree of endian detection to hashlittle.cpp 2019-03-26 11:01:39 -04:00
Steve Plimpton 1ca0c78a2e
turn off diagnostic output for rendezvous op 2019-03-26 11:01:39 -04:00
Steve Plimpton 0bf6b91576
bug fix for new fix shake redezvous comm 2019-03-26 11:01:39 -04:00
Steve Plimpton 62045a9c52
cleanup up rendezvous diagnostic output 2019-03-26 11:01:38 -04:00
Steve Plimpton bbe6c9bb63
added diagnostic info for memory and balance info 2019-03-26 11:01:38 -04:00
Steve Plimpton fc002e30d3
added rendezvous via all2all 2019-03-26 11:01:38 -04:00
Steve Plimpton 981f12ebeb
fix a small memory leak in SHAKE setup 2019-03-26 11:01:38 -04:00
Steve Plimpton b370a61b60
added rendezvous alg to fix shake 2019-03-26 11:01:38 -04:00
Steve Plimpton a3a16acead
propagate rendezvous changes to fix rigid/small 2019-03-26 11:01:38 -04:00
Steve Plimpton 17817fc290
less comm version of special bonds rendezvous 2019-03-26 11:01:38 -04:00
Steve Plimpton 3f9d59294e
replace STL map with atom->map in special, better code comments 2019-03-26 11:01:37 -04:00
Steve Plimpton 9912c44413
rendevous comm option for special bonds and fix rigid/small 2019-03-26 11:01:33 -04:00
Axel Kohlmeyer d7a2949d1a
Revert "Rendezvous" 2019-03-25 21:30:48 -04:00