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18217 Commits

Author SHA1 Message Date
Richard Berger 7beb2a53f2 Add missing comment 2019-08-20 14:12:14 -06:00
Richard Berger 2b42428d28 Extend lib interface to set fix external callback 
This allows creating a callback in Python and attaching it to
a fix external instance.
 2019-08-20 14:04:49 -06:00
Axel Kohlmeyer 88ff8ce2d7
fix spelling issues in docs 2019-08-20 12:05:14 -04:00
Axel Kohlmeyer 6d5089e078
Merge branch 'master' into collected-small-fixes 2019-08-20 12:01:52 -04:00
Axel Kohlmeyer 3d9e737a19
change order of morse style wall potential parameters to be consistent with pair morse and bond morse 2019-08-20 11:27:29 -04:00
Andrew Schultz a0f49f27d9 Final tweaks to HMA documentation 2019-08-19 18:15:19 -04:00
Stan Moore 9a849a4d4f
Merge branch 'master' into master 2019-08-19 15:55:39 -06:00
Ryan S. Elliott 5cee51204c Adjust warnings for default kim download behavior settings 2019-08-17 12:04:00 -05:00
Ryan S. Elliott 3a4e6c0dfd Revert "Update FindKIM-API.cmake" 
This reverts commit 2f531d0dab.
 2019-08-17 11:40:13 -05:00
Christoph Junghans 2f531d0dab
Update FindKIM-API.cmake 2019-08-16 12:05:20 -06:00
Axel Kohlmeyer b72215fe02
add support for automated checksumming of downloaded sources to kim api conventional build 2019-08-16 12:43:37 -04:00
Christoph Junghans 379fa22147 FindKIM-API.cmake: address Ryan's comments 2019-08-16 10:30:09 -06:00
Ryan S. Elliott 42711245a2 bump kim-api to 2.1.3 2019-08-16 10:08:23 -06:00
Axel Kohlmeyer 8cfdf4fad5
Merge pull request #1632 from ellio167/kim-query-user-agent 
Add user-agent setting to kim_query curl command
 2019-08-16 12:05:55 -04:00
Axel Kohlmeyer 72c5808cfe
Merge pull request #1633 from junghans/chain.x_install 
cmake: install chain.x as well
 2019-08-16 12:05:33 -04:00
Dan S. Bolintineanu 578bcf0fb0 Fixes normal force calculation bug in fix wall granular, allows twisting to be used without rolling in fix/wall/gran 2019-08-16 01:19:08 -06:00
Christoph Junghans cd77f71e99 cmake: add version check for kim-api 2019-08-15 12:56:15 -06:00
Christoph Junghans edbd525bcb cmake: install chain.x as well 2019-08-14 17:16:43 -06:00
Ryan S. Elliott 259176c590 Add user-agent setting to kim_query curl command 2019-08-14 17:16:10 -06:00
Axel Kohlmeyer e4e2342641
no need to include mpi.h in headers that include pointers.h (directly or indirectly) 2019-08-13 11:04:13 -04:00
Eugen Rožić 47533bc526
Update fix_wall_region.txt 2019-08-13 00:31:03 +02:00
Eugen Rožić ff09c19149 documentation for fix_wall_region morse 2019-08-13 00:10:50 +02:00
Eugen Rožić 915e0b30cf Merge branch 'master' into feature-wall-region-morse 2019-08-12 23:01:01 +02:00
Axel Kohlmeyer fa6cf0fa8f
reduce compiler warnings 2019-08-09 16:00:02 -04:00
Axel Kohlmeyer 42239bf480
update USER-MISC README 2019-08-09 15:51:49 -04:00
Axel Kohlmeyer 18725ce060
reformat documentation to match typical LAMMPS conventions, change links 2019-08-09 15:42:32 -04:00
Axel Kohlmeyer 5f442d7b64
add a couple of false positives 2019-08-09 15:31:22 -04:00
Axel Kohlmeyer 11f1ba220b
fix typo 2019-08-09 15:30:55 -04:00
Axel Kohlmeyer a12b959f39
Merge pull request #1625 from ellio167/kim-logs 
Added logs for examples/kim
 2019-08-09 13:47:41 -04:00
Axel Kohlmeyer d90d2316d1
small tweak on include file list 2019-08-09 11:11:48 -04:00
Eugen Rožić 838238b1ca documentation 2019-08-08 00:38:41 +02:00
Ryan S. Elliott 8619462b3b Added logs for examples/kim 2019-08-07 16:14:22 -05:00
Eugen Rožić b084ad519d Merge branch 'master' into feature-pair-cossq 2019-08-07 19:19:16 +02:00
Eugen Rožić 131c5aadd2 Error/warning tweaks 2019-08-07 19:16:54 +02:00
Axel Kohlmeyer d08d6b5fb0
Merge pull request #1623 from akohlmey/next-version 
Step version string for stable release
 2019-08-06 11:17:40 -04:00
Axel Kohlmeyer db621fc897
Merge pull request #1622 from akohlmey/fix-ave-histo-bugfix 
fix inconsistent enumerator bug in fix ave/histo vs fix ave/histo/weight
 2019-08-06 10:54:49 -04:00
Axel Kohlmeyer c820c92225
Merge pull request #1620 from lammps/replicate 
fix formatting and augment explanation for bbox option
 2019-08-06 10:12:19 -04:00
Axel Kohlmeyer 59046e7444
step version number for stable release 2019-08-06 08:52:54 -04:00
Axel Kohlmeyer 4a55e9dd0c
fix inconsistent enumerator bug in fix ave/histo vs fix ave/histo/weight 2019-08-06 07:28:00 -04:00
Axel Kohlmeyer 71ce1c2027
use cube() and square() from math_special.h instead of pow(x,3.0) and pow(x,2.0) 2019-08-05 23:25:06 -04:00
Axel Kohlmeyer 21f3f51ea2
better error messages on accessing invalid IDs in variable expressions 2019-08-05 23:17:38 -04:00
Steve Plimpton 2d64323354 fix formatting and augment explanation for bbox option 2019-08-05 17:21:11 -06:00
Axel Kohlmeyer 25b504d4fd
Merge pull request #1615 from akohlmey/next_version 
Step version string for stable release
 2019-08-05 19:13:17 -04:00
Axel Kohlmeyer 34cc7ed5b1
Merge pull request #1619 from ellio167/kim-doc-update 
Update kim query url in docs
 2019-08-05 17:39:40 -04:00
Axel Kohlmeyer 3ef93d6e1b
cannot forced enable FFMpeg and gzip on windows yet. 2019-08-05 16:59:18 -04:00
Axel Kohlmeyer 2092b2c010
Step version string for stable release 2019-08-05 16:58:26 -04:00
Axel Kohlmeyer 16bf916dd0
Merge pull request #1616 from akohlmey/fixes-for-stable 
Collected small fixes for stable release
 2019-08-05 16:48:50 -04:00
Axel Kohlmeyer 3a4bce1e52
Merge pull request #1617 from rbberger/cmake_docs_additions 
Mention LAMMPS_LIB_SUFFIX in docs
 2019-08-05 16:36:48 -04:00
Axel Kohlmeyer 0bd5704107
Merge pull request #1618 from giacomofiorin/colvars-update 
Bugfix for Colvars library (update to version 2019-08-05)
 2019-08-05 16:36:16 -04:00
Ryan S. Elliott e39b85b62f Update kim query url in docs 2019-08-05 15:23:57 -05:00