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18136 Commits

Author SHA1 Message Date
Aidan Thompson fb702fa9d6 Added FCC, BCC, and ICOS examples 2019-08-25 23:02:41 -06:00
Aidan Thompson f8e3ea2839 Added Wlhat 2019-08-25 12:06:25 -06:00
Aidan Thompson 8e1b3116a7 Added Clebsch-Gordan coefficients 2019-08-23 22:29:41 -06:00
Aidan Thompson aa9b805cc9 started on W_l 2019-08-23 18:11:52 -06:00
Aidan Thompson f44470fe63 Added fcc and bcc examples for the Steinhardt-Nelson parameters 2019-08-23 16:28:13 -06:00
Axel Kohlmeyer 1599fcef12
Merge pull request #1640 from akohlmey/fix-wall-morse 
Implement fix wall/morse
 2019-08-21 22:17:08 -04:00
Axel Kohlmeyer ad83f0e2e3
update docs to add morse in a similar style to fix wall/region 2019-08-21 17:12:04 -04:00
Axel Kohlmeyer aac557a98f
integrate fix wall/morse docs properly into manual 2019-08-21 16:00:14 -04:00
Axel Kohlmeyer 6a584672e8
implement fix wall/morse based on fix wall/region and fix wall/harmonic 2019-08-21 16:00:14 -04:00
Axel Kohlmeyer 82b3fad152
Merge pull request #1628 from erozic/feature-wall-region-morse 
Added "morse" style to the "wall/region" fix
 2019-08-21 11:47:43 -04:00
Axel Kohlmeyer bf85bff783
Merge pull request #1641 from rbberger/fix_external_via_python 
Extend lib interface to allow setting fix external callbacks
 2019-08-21 10:54:59 -04:00
Axel Kohlmeyer cfa9179b28
Merge pull request #1503 from etomica/master 
Implement HMA compute in LAMMPS
 2019-08-21 00:12:16 -04:00
Axel Kohlmeyer 42b282fe36
Merge pull request #1637 from dsbolin/granular_bug_fixes 
Bug fix for fix/wall/gran
 2019-08-21 00:09:04 -04:00
Axel Kohlmeyer c686df1aba
Merge pull request #1621 from akohlmey/collected-small-fixes 
Collected small fixes and updates
 2019-08-20 19:36:10 -04:00
Axel Kohlmeyer ffc023adfe
Merge pull request #1626 from erozic/feature-pair-cossq 
New pair_style cosine/squared
 2019-08-20 19:35:45 -04:00
Axel Kohlmeyer 9fc021d8db
Merge pull request #1638 from ellio167/kim-api-2.1.3 
bump kim-api to 2.1.3
 2019-08-20 19:34:44 -04:00
Axel Kohlmeyer 91a80c3c21
Silence another compiler warning 2019-08-20 19:28:03 -04:00
Axel Kohlmeyer fffe2eb958
Silence compiler warning 2019-08-20 19:26:26 -04:00
Axel Kohlmeyer 14b93f91e2
Compute HMA style name should be lowercase (and match the docs) 2019-08-20 19:25:19 -04:00
Axel Kohlmeyer 6b1df07298
compute HMA style name should be lowercase 2019-08-20 19:24:22 -04:00
Richard Berger b79e5401d4 Increase string buffer size to 128 2019-08-20 16:55:36 -06:00
Richard Berger 9b703c6675 Fix file name 2019-08-20 16:54:37 -06:00
Richard Berger f4254cba09 Use snprintf instead of sprintf 2019-08-20 16:47:43 -06:00
Axel Kohlmeyer b5a79f9616
update fix wall/region docs as requested by @sjplimp (i hope) 2019-08-20 16:50:49 -04:00
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
Axel Kohlmeyer b72215fe02
add support for automated checksumming of downloaded sources to kim api conventional build 2019-08-16 12:43:37 -04:00
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 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