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15803 Commits

Author SHA1 Message Date
Axel Kohlmeyer fb4df86d3d
Merge pull request #1170 from akohlmey/fix-merge-sort 
Bug fix for merge sort by Jeffrey Frey
 2018-10-29 18:47:50 -04:00
Axel Kohlmeyer 21661f84db
Merge pull request #1181 from akohlmey/fixup-github-folder 
Updates to contributing guidelines
 2018-10-28 21:55:02 -04:00
Axel Kohlmeyer 7bbd8644c8 rework some of the pull request instructions to be realigned with the recent changes in the workflow. 2018-10-28 08:50:37 -04:00
Axel Kohlmeyer f36b7e38a8 correct link to github tutorial in CONTRIBUTING doc 2018-10-28 08:42:28 -04:00
Axel Kohlmeyer 2428c1c1f3
Merge pull request #1177 from lammps/modify-reorder 
reorder operations in init() to fix a bug with compute chunk/atom del…
 2018-10-25 10:55:14 -04:00
Steve Plimpton 0e213b80e9 reorder operations in init() to fix a bug with compute chunk/atom deleting a fix 2018-10-25 08:23:10 -06:00
Axel Kohlmeyer 7069b52a44
Merge pull request #1172 from akohlmey/next-patch-release 
Patch release 24 October 2018
 2018-10-23 18:08:38 -04:00
Axel Kohlmeyer 45f28517ef
Merge pull request #1174 from akohlmey/fix-kspace-refactor 
Bug fix for Kspace refactoring in USER-INTEL package
 2018-10-23 13:33:36 -04:00
Axel Kohlmeyer fccc26758b
Merge pull request #1152 from lammps/doc-adjust2 
More Documentation consistency improvements
 2018-10-23 13:05:04 -04:00
Axel Kohlmeyer b6b6270716 fix bug reported in issue #1173 2018-10-23 11:58:00 -04:00
Axel Kohlmeyer 0293dee9b2 patch 24Oct2018 2018-10-23 11:03:51 -04:00
Axel Kohlmeyer 6107f00e9d
Merge pull request #1164 from akohlmey/fix-halt-for-minimize 
Enable use of fix halt for minimizations
 2018-10-23 10:35:26 -04:00
Axel Kohlmeyer 1d38f2d725
Merge pull request #1165 from akohlmey/refactor-kspace-base-class 
Refactor kspace base class to have a settings() method
 2018-10-23 10:35:12 -04:00
Axel Kohlmeyer 4a5c14f60d
Merge pull request #1148 from akohlmey/deprecated-styles 
Implement dummy classes for deprecated and removed styles
 2018-10-23 10:34:58 -04:00
Axel Kohlmeyer aa27c8f733 convert double quotes to latex style 2018-10-23 09:17:00 -04:00
Axel Kohlmeyer da38ae0370 apply fix for merge sort from issue #1163 by @jtfrey and re-enable it 2018-10-23 08:57:33 -04:00
Axel Kohlmeyer 527ec61586
Merge pull request #1169 from akohlmey/kokkos-parallel-for-workaround 
Workaround for parallel_for() compilation issue with newer GNU compilers
 2018-10-22 11:17:47 -04:00
Axel Kohlmeyer 8649081904 fix broken links in manual 2018-10-21 18:39:25 -04:00
Axel Kohlmeyer c0dd187802 make sure all pictures are includes in epub/mobi files 2018-10-21 18:38:46 -04:00
Axel Kohlmeyer 3661836a3b
Merge pull request #1168 from athomps/compute-adf 
Created new compute ADF for angular distribution function
 2018-10-20 20:57:38 -04:00
Aidan Thompson 76a2a9ab0a Fixed normalization error for ordinate degree 2018-10-20 17:16:47 -06:00
Aidan Thompson 8223f5e0a3 Eliminated another initialization error and tweaked rdf-adf example 2018-10-20 16:46:45 -06:00
Axel Kohlmeyer 07a499fcc1 improve check for missing styles in lammps.book 2018-10-20 10:01:55 -04:00
Axel Kohlmeyer 8aecefe233 fix uninitialized data bug in compute adf 2018-10-20 08:12:19 -04:00
Axel Kohlmeyer 2140caa6f5 add an example for RDF and ADF computation with water molecules 2018-10-20 08:12:02 -04:00
Axel Kohlmeyer fb6f019a11 correct link to output options 2018-10-20 06:45:57 -04:00
Axel Kohlmeyer 79da210dc4 integrate compute adf into manual build infrastructure 2018-10-20 06:45:28 -04:00
Axel Kohlmeyer 348febdf4b work around for parallel_for() compilation issue with newer compilers 
apparently, data items used inside parallel_for() constructs have
rather strict requirements on const-ness, which is enforced by
newer GNU compilers. As a workaround we construct explicit const
copies of those class instances. This closes #1045
 2018-10-20 02:54:48 -04:00
Aidan Thompson 0783f8ad2f Added compute_rdf.txt 2018-10-19 18:43:58 -06:00
Aidan Thompson 3a735d15d4 Added compute_rdf.cpp 2018-10-19 18:43:04 -06:00
Aidan Thompson 04a4a29fcf Creatd new compute ADF for angular distribution function 2018-10-19 18:36:11 -06:00
Axel Kohlmeyer 52f02f2bbb
Merge pull request #1167 from lammps/create-triclinic-lib 
fix triclinic rounding bug for lib interface as well
 2018-10-19 19:06:01 -04:00
Axel Kohlmeyer f82a8493fa
Merge pull request #1166 from rbberger/cmake_prevent_src_builds 
Add src directory to PreventInSourceBuilds checks
 2018-10-19 17:56:25 -04:00
Steve Plimpton 8cd70f7d78 fix triclinic rounding bug for lib interface as well 2018-10-19 15:27:38 -06:00
Richard Berger 27a46cec8c Add src directory to PreventInSourceBuilds checks 2018-10-19 17:25:18 -04:00
Axel Kohlmeyer 15de09683e
Merge pull request #1162 from lammps/restart2dump 
added -restart2dump command-line option
 2018-10-19 17:24:17 -04:00
Axel Kohlmeyer f542590090
Merge pull request #1136 from junghans/cmake_out_source 
cmake: prevent in-source build
 2018-10-19 17:02:05 -04:00
Axel Kohlmeyer 01c3ab5979 update embedded command line help summary string for new feature 2018-10-19 16:49:06 -04:00
Axel Kohlmeyer 709013be5a harden code against buffer overflows 2018-10-19 16:48:37 -04:00
Axel Kohlmeyer db32373b32 fix some typos caused by trusting emacs' smart case-preserving replace too much 2018-10-19 16:11:13 -04:00
Axel Kohlmeyer 9d7c4ac5f2 add depreacted kspace style 2018-10-19 16:01:26 -04:00
Axel Kohlmeyer 0ec94b2ad6 replace non-ASCII character 2018-10-19 16:01:13 -04:00
Axel Kohlmeyer 83c830fd8a port kspace refactor to GPU and KOKKOS package 2018-10-19 15:47:00 -04:00
Axel Kohlmeyer 3a4bef351c refactor kspace style in USER-SCAFACOS and fix uninitialized handle bug 2018-10-19 15:32:29 -04:00
Axel Kohlmeyer da84138475 correct scafacos input example 2018-10-19 15:31:53 -04:00
Axel Kohlmeyer 2f52eee6bf kspace refactor compiles for KSPACE and USER-OMP 2018-10-19 15:11:37 -04:00
Axel Kohlmeyer 80e0dddae0 use min_post_force() method to hook fix halt into minimization 2018-10-19 14:08:25 -04:00
Steve Plimpton 1c994bda46 corrections to fix neb doc page 2018-10-19 09:53:19 -06:00
Steve Plimpton f5206d2f7b more one-liner in pair_style doc page 2018-10-19 09:53:19 -06:00
Steve Plimpton 9bca5ae607 added one-line pair descriptions 2018-10-19 09:53:19 -06:00