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19805 Commits

Author SHA1 Message Date
Axel Kohlmeyer 669a49e994
Merge pull request #1908 from stanmoore1/kk_finalize 
Finalize Kokkos on error exit
 2020-02-27 12:05:17 -05:00
Stan Moore 704207f3c8 Finalize Kokkos on error exit 2020-02-27 08:51:02 -07:00
Axel Kohlmeyer 7bd3215226
Merge pull request #1894 from stanmoore1/kk_snap_chunk 
Make Kokkos pair SNAP chunksize variable user-settable
 2020-02-26 15:27:37 -05:00
Axel Kohlmeyer ba560bc99e
Merge pull request #1905 from akohlmey/compute-pair-neigh-request 
Correct compute entropy/atom to work with "avg" flag enabled
 2020-02-26 14:23:57 -05:00
Axel Kohlmeyer 275626a1de
re-enable perpertual neighborlist for compute entropy/atom if avg flag is used only 2020-02-26 13:57:11 -05:00
Stan Moore 49b07a2360 Keep original chunksize value set by user in case atom count changes 2020-02-26 09:42:59 -07:00
Axel Kohlmeyer a828facbd8
Merge pull request #1900 from akohlmey/couple-lammps-plugin 
Example for loading LAMMPS as a plugin from a shared library
 2020-02-26 10:40:24 -05:00
Axel Kohlmeyer 37e6fd1bae
Merge pull request #1901 from stanmoore1/compea_neigh 
Change compute entropy/atom to use occasional neigh list
 2020-02-26 10:39:37 -05:00
Axel Kohlmeyer dcb83d41af
Merge pull request #1899 from agiliopadua/thole 
Added safeguard to thole pair styles
 2020-02-26 07:44:04 -05:00
Axel Kohlmeyer e766518062
Merge pull request #1896 from pmla/user-ptm-group-fix 
Apply compute group correctly for compute ptm/atom
 2020-02-26 07:28:01 -05:00
Axel Kohlmeyer f81b963a8a
more strict argument checking and initializing output data to zero 2020-02-26 13:12:39 +01:00
Axel Kohlmeyer c92378eaca
add explanation of use of group2 and document effect of compute group 2020-02-26 13:12:14 +01:00
Axel Kohlmeyer 526c9a548f
need to set single_enable to 0 after single() was removed 2020-02-26 12:58:10 +01:00
Axel Kohlmeyer 91c31da576
remove trailing whitespace 2020-02-26 12:52:21 +01:00
Axel Kohlmeyer e87b3a21c2
complete documentation for LAMMPS plugin coupling example 2020-02-25 14:10:55 -05:00
Axel Kohlmeyer e083f38c59
Merge pull request #1892 from sef43/master 
temper timeout synchronization fix
 2020-02-25 13:26:30 -05:00
Axel Kohlmeyer 958d5ca05b
Merge pull request #1897 from akohlmey/user-sdpd-atom-style-check 
Add check for required atom properties in USER-SDPD
 2020-02-25 13:26:00 -05:00
Axel Kohlmeyer 4180b4a7d6
add example to COUPLE folder demonstrating loading LAMMPS as a plugin. 2020-02-25 19:07:49 +01:00
Stan Moore eb51511ddf Change compute entropy/atom to use occasional neigh list 2020-02-25 10:48:00 -07:00
pmla 1fc4dc151f typo 2020-02-25 18:11:31 +01:00
pmla 7acba4584d added group2ID 2020-02-25 18:05:36 +01:00
Agilio Padua 00137765a8
Delete fix_propel_self.h 2020-02-25 17:17:13 +01:00
Agilio Padua cdfb1d5026
Delete fix_propel_self.cpp 2020-02-25 17:16:59 +01:00
Agilio Padua 6956dc1a33 Added safeguard to thole pair styles 2020-02-25 16:50:49 +01:00
pmla 3168c1116f fixed group selection 2020-02-25 14:16:21 +01:00
Axel Kohlmeyer bf62646977
add check for required atom properties to USER-SDPD 2020-02-25 14:08:55 +01:00
Aidan Thompson 4ed1b4c3c7 Moved the chunking keyword to pair_snap.rst 2020-02-24 15:09:51 -07:00
Stan Moore 7ee39416b4 Small doc tweak 2020-02-24 13:08:31 -07:00
Stan Moore 406ead64b5 Update docs 2020-02-24 13:04:34 -07:00
Stan Moore 1b7a8d8875 Make Kokkos pair_snap chunksize user-settable 2020-02-24 12:53:01 -07:00
Axel Kohlmeyer f1ad4ed66b
update the internal timeout clock across replica when we stop parallel tempering 2020-02-23 05:09:25 -05:00
Axel Kohlmeyer c3fc680ccd
apply timeout bugfix to temper variants in USER-MISC 2020-02-23 05:04:21 -05:00
Axel Kohlmeyer d226f5d02c
cosmetic changes 2020-02-23 05:03:50 -05:00
Steve Farr 35483a95cd temper timeout synchronization fix 2020-02-22 23:39:59 +00:00
Axel Kohlmeyer 7434267f57
Merge pull request #1886 from mariellaippolito/master 
Updates to qmmm package
 2020-02-18 11:00:39 -05:00
Axel Kohlmeyer be847dc12d
Merge pull request #1885 from akohlmey/remove-cpp11-check 
Remove C++11 check for stable release
 2020-02-18 10:59:56 -05:00
Axel Kohlmeyer 012dce93a0
Update package build docs for building the USER-QMMM package 2020-02-18 15:12:31 +01:00
mariella ippolito cc3a7c37cb more lib compilation updates 2020-02-18 11:16:08 +01:00
mariella ippolito 36458a95b7 Updated 2020-02-18 10:59:51 +01:00
mariella ippolito 387a283157 more lib compilation updates 2020-02-18 10:55:13 +01:00
mariella ippolito 82b57bd3b8 Upfated Makefile.foo inside lib/qmmm 2020-02-18 10:47:04 +01:00
Axel Kohlmeyer 960553db58
remove C++11 check for stable release 2020-02-17 15:09:24 -05:00
Axel Kohlmeyer ad125bf36a
Merge pull request #1881 from akohlmey/next_lammps_version 
Update version string for next patch release
 2020-02-17 14:53:17 -05:00
Axel Kohlmeyer fe6f6b3002
Merge pull request #1869 from akohlmey/doc-continued-refactoring 
More documentation refactoring for embedding math expressions
 2020-02-17 13:06:07 -05:00
Axel Kohlmeyer f9bee338dd
Merge pull request #1875 from akohlmey/collected-small-fixes 
Collected small bug fixes and updates
 2020-02-17 11:40:27 -05:00
Axel Kohlmeyer f69c6196a0
Merge branch 'master' into doc-continued-refactoring 
# Conflicts:
#	doc/src/compute_fep.rst
 2020-02-17 17:37:10 +01:00
Axel Kohlmeyer c8561ecef0
Merge pull request #1879 from akohlmey/user-plumed-update 
Update USER-PLUMED to include support for version 2.6.0. Fix bug in API check
 2020-02-17 11:32:10 -05:00
Axel Kohlmeyer d01b0ed543
Merge pull request #1882 from agiliopadua/docs 
Convert documentation of compute_fep, pair_fep_soft, pair_nm to mathjax
 2020-02-17 11:31:43 -05:00
Axel Kohlmeyer b30670d405
correct some grammar and style issues in describing using/building LAMMPS on windows 2020-02-17 10:27:57 +01:00
Axel Kohlmeyer 4a2f05d333
convert pair styles srp to tersoff 2020-02-16 13:42:37 -05:00