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20201 Commits

Author SHA1 Message Date
Axel Kohlmeyer a6086c279b
rename USER-MESO package to USER-MESODPD and update related files and folders 2020-03-09 09:48:49 -04:00
Axel Kohlmeyer 536e7a969a
silence compiler warning and provide extra comment about optimization 2020-03-09 09:17:49 -04:00
Axel Kohlmeyer 45902772b7
Merge branch 'minimizer' of github.com:yafshar/lammps into collected_small_fixes 2020-03-09 09:15:40 -04:00
jrgissing 73186e4d26 correction to molecule-ID-increment logic 2020-03-08 16:06:49 -06:00
jrgissing d717eeba66 Update molecule.rst 2020-03-07 22:57:44 -07:00
jrgissing 2304cdd30d let fix pour know about molecule template molecule IDs 2020-03-07 21:58:47 -07:00
jrgissing 21ae5ac533 groups in molecule templates: docs 2020-03-07 20:03:33 -07:00
Axel Kohlmeyer 475b7dc4f4
provide access to number of local data rows for fixes 2020-03-07 10:58:35 -05:00
Axel Kohlmeyer 6f1d913e7e
simplify library interface code to extract peratom or local data from computes 2020-03-07 10:57:51 -05:00
Axel Kohlmeyer 943540b015
bugfix for extracting length of local data through python interface 2020-03-07 10:19:03 -05:00
Evangelos Voyiatzis b77837e3b0
documentation file for the coul/slater styles 2020-03-07 12:40:39 +01:00
jrgissing 337cee7b49 add groups to molecule templates 2020-03-06 22:51:42 -07:00
jrgissing 21e4d92507 another memory correction 2020-03-06 22:49:23 -07:00
jrgissing 1110124627 let 'fix deposit' know about molecule template molecule IDs 2020-03-06 22:04:16 -07:00
jrgissing 5c003b8db2 let create_atoms know about molecule template molecule IDs 2020-03-06 21:38:01 -07:00
jrgissing e71d298f65 molecule template molecule IDs: error docs 2020-03-06 20:40:34 -07:00
Yaser Afshar a3eee419a1 minor optimization, avoiding double computation and extra communication 2020-03-06 09:01:28 -06:00
Julien Guénolé ddc36973f0 final reference info 2020-03-06 14:55:52 +01:00
Jacob Gissinger a70aac2f24
Merge pull request #74 from lammps/master 
rebase
 2020-03-05 22:49:41 -07:00
Axel Kohlmeyer 980ef8095a
include USER-REACTION in "most" preset 2020-03-05 22:57:17 -05:00
Axel Kohlmeyer bc8fa088be
Merge pull request #1822 from jrgissing/bond/react-new-examples-and-package 
Bond/react: new examples and repackage
 2020-03-05 22:49:53 -05:00
Jacob Gissinger 21f2ec3a25
Merge branch 'master' into bond/react-new-examples-and-package 2020-03-05 20:08:19 -07:00
Axel Kohlmeyer 8c48a27c1d
fix another display issue in pair style srp docs 2020-03-05 15:39:13 -05:00
Axel Kohlmeyer c38380afc2
bugfix and small tweak for pair style srp docs 2020-03-05 15:36:15 -05:00
Axel Kohlmeyer 1fb54c307c
Merge pull request #1918 from akohlmey/collected-small-fixes 
Collected small fixes for the next patch
 2020-03-05 15:16:50 -05:00
Axel Kohlmeyer 54a37aa4ef
fix spelling issue 2020-03-05 14:43:22 -05:00
Axel Kohlmeyer 0fba0b1bc1
handle empty build type 2020-03-05 14:39:40 -05:00
Axel Kohlmeyer 5a3a5d86d4
reduce compiler warnings and avoid clash with KOKKOS 2020-03-05 14:27:33 -05:00
Sievers 606eaf61f7 Merge branch 'master' into fix_numerical_differentiation 2020-03-05 09:58:50 -07:00
Sievers 36ec95c2f5 fixed typo in numdiff example input 2020-03-05 09:55:25 -07:00
Axel Kohlmeyer fb3a8f5bb1
Merge pull request #1909 from giacomofiorin/colvars-update 
Update Colvars to version 2020-02-27
 2020-03-05 10:18:01 -05:00
Axel Kohlmeyer b0c6641f1b
tweak compiler flags for Intel and GNU 2020-03-05 10:16:38 -05:00
Axel Kohlmeyer 1642bf5afc
always skip deprecated C++ MPI interface 2020-03-05 10:16:21 -05:00
Axel Kohlmeyer 2e8aeaef46
remove mentioning external tex files from contribution guide 2020-03-05 09:21:01 -05:00
Axel Kohlmeyer d0160cc208
Merge pull request #1915 from akohlmey/cpp-11-cmake-3.10 
Require C++11 and CMake 3.10
 2020-03-05 09:14:46 -05:00
Julien Guénolé 1ee67c20d9 comments 2020-03-05 11:57:01 +01:00
Julien Guénolé ca89c460bf remove space 2020-03-05 11:49:02 +01:00
Julien Guénolé 022dd4a4e4 special v evaluation to limite dtv each time v is zeroed 2020-03-05 11:39:48 +01:00
Julien Guénolé 27fdbfa8a1 minor modification of halfstepback with correct dt 2020-03-05 10:49:39 +01:00
Sievers ae045e4445 indented note block in fix_num_diff.rst 2020-03-04 19:48:12 -07:00
Sievers 02bdccbae1 added yyy to false positives 2020-03-04 19:45:13 -07:00
Sievers be138d368e Merge branch 'master' into fix_numerical_differentiation 2020-03-04 19:11:39 -07:00
Sievers 968f44601c Updated doc page with delta info and simplified example 2020-03-04 19:08:57 -07:00
Axel Kohlmeyer 6786efa224
Merge commit 'refs/pull/1916/head' of github.com:lammps/lammps into collected-small-fixes 2020-03-04 17:04:45 -05:00
Jinzhe Zeng 14d17b3513
clean the superfluous newline 
I believe this newline in the document is superfluous.
 2020-03-04 16:41:27 -05:00
Axel Kohlmeyer ec87a51a61
put C++11 compliance check into CMake 2020-03-04 14:52:38 -05:00
Axel Kohlmeyer 7bbf070757
document new C++ and CMake requirements in manual 2020-03-04 14:37:51 -05:00
Axel Kohlmeyer ab51ae854e
require C++11 to compile LAMMPS 2020-03-04 14:28:47 -05:00
Axel Kohlmeyer a972850b39
require CMake version 3.10. remove tests for older versions. 2020-03-04 14:28:33 -05:00
Axel Kohlmeyer e9544218e6
some corrections to the building the manual documentation 2020-03-04 14:14:12 -05:00