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14391 Commits

Author SHA1 Message Date
Steven J. Plimpton bfdf464ee3 patch 22Feb18 2018-02-22 08:46:03 -07:00
Axel Kohlmeyer 99d5957a01 make default argument of virtual function Neighbor::build() explicit 2018-02-22 08:42:36 -05:00
Axel Kohlmeyer 65acd233ce forgot to remove one default argument on a method derived from Integrate::setup() 2018-02-22 08:13:54 -05:00
Axel Kohlmeyer cf3887c5e0 default arguments on polymorph/pure methods can lead to unexpected overloading in derived classes 
argument for Integrate::setup() made explicit
 2018-02-22 07:53:58 -05:00
Axel Kohlmeyer 3787b89447 re-add compressed data file (was hidden by .gitignore) 2018-02-22 02:31:25 -05:00
Axel Kohlmeyer 8fef7880e7 dead code removal and loop construct fixes to silence compiler warnings. 2018-02-22 02:23:57 -05:00
jrgissing a8eb3ff77f consolidate per-atom property fixes into one 2018-02-21 23:20:17 -07:00
Steve Plimpton e1d1c87656
Merge pull request #811 from akohlmey/check-latte-version 
Tiny update to fix latte for checking library version
 2018-02-21 10:54:58 -07:00
Axel Kohlmeyer bcef43c7d1 add code to check the ABI version of the LATTE library 2018-02-21 12:11:02 -05:00
Steve Plimpton aa1503b7e0
Merge pull request #800 from athomps/fix_gcmc_segfault_fix 
Added warning to discourage use of group all and fixed some segfault …
 2018-02-21 09:50:22 -07:00
Steve Plimpton d9d072df65
Merge pull request #809 from Jc11235/fix_neb_old_tangent_implementation 
added old tangent to fix_neb for AGNI potential
 2018-02-21 09:49:39 -07:00
Steve Plimpton a3cd600052
Merge pull request #786 from jrgissing/per_atom_prop_group 
per-atom property dynamic group
 2018-02-21 09:48:49 -07:00
Steve Plimpton 53fb7f4015
Merge pull request #810 from lammps/latte-error2 
2nd try on LATTE error returns, plus a couple minor doc edits
 2018-02-21 09:47:17 -07:00
Axel Kohlmeyer 38ce56f252 fix documentation issues: non-ASCII characters, broken/missing links, formatting 2018-02-21 11:53:18 +01:00
Axel Kohlmeyer 5191071581 no need to cast fixes to specific styles/types 2018-02-21 11:15:44 +01:00
Axel Kohlmeyer b6821ed942 since the code uses static ids, only one instance is allowed at a time 2018-02-21 11:15:09 +01:00
Axel Kohlmeyer deeba53a24 consolidate inclusion file style with LAMMPS conventions 2018-02-21 11:14:32 +01:00
Axel Kohlmeyer daae906162 move fix bond/react examples and compress large data file 2018-02-21 10:30:35 +01:00
Axel Kohlmeyer b252866393 sync fix temp/rescale to upstream 2018-02-21 10:17:00 +01:00
Axel Kohlmeyer a672874186
Update comment 
Clarify the comment as to why this else branch was added and what this represents.
 2018-02-21 10:04:13 +01:00
Axel Kohlmeyer 911529ab24 correct typo 2018-02-21 08:43:33 +01:00
Axel Kohlmeyer a5a47899a3 make XDR support for dump style xtc compile on MacOSX 2018-02-20 22:10:21 +01:00
Steven J. Plimpton c399b75dec 2nd try on LATTE error returns, plus a couple minor doc edits 2018-02-20 12:52:12 -07:00
Steve Plimpton 9cf99ef479
Merge pull request #806 from vishalkenchan/new_pair_lj_cut_coul_wolf 
Lennard-Jones with Coulomb interactions accounted through Wolf sum
 2018-02-20 11:55:37 -07:00
Steve Plimpton 54740a0668
Merge pull request #804 from akohlmey/collected-small-changes 
Collected small changes for next patch release
 2018-02-20 11:54:24 -07:00
Axel Kohlmeyer 9f7b837f34 replace non-ASCII character 2018-02-20 17:18:56 +01:00
Jc112358 a8a38216ae added old tangent to fix_neb for AGNI potential 2018-02-20 10:06:24 -05:00
Axel Kohlmeyer 54dc73c771 correctly compute adjusted box lengths for triclinic boxes. code taken from topotools 2018-02-19 14:06:26 +01:00
Axel Kohlmeyer 7bd089aa6d fix typo 2018-02-19 14:05:50 +01:00
Axel Kohlmeyer d52c5435a7 ignore installed copy of fix bond/react 2018-02-18 17:12:03 +01:00
Axel Kohlmeyer 75a432833b remove messy hack 2018-02-18 17:11:06 +01:00
Axel Kohlmeyer 5843be1557 move fix bond/react to USER-MISC package 2018-02-18 17:03:40 +01:00
Axel Kohlmeyer 7ec4a5818d add USER-OMP versions of lj/cut/coul/wolf 2018-02-18 16:38:50 +01:00
Axel Kohlmeyer 44285f818f more cleanup and respa code removal 2018-02-18 16:37:41 +01:00
Axel Kohlmeyer 98bcf51a45 there is no support for multi-cutoff r-RESPA in lj/cut/coul/wolf 2018-02-18 16:07:00 +01:00
Axel Kohlmeyer 65870843a5 fix typo in stride2() description in variable command docs reported by Jerome Guterl 2018-02-18 15:37:35 +01:00
vishalkenchan c864e55adb Lennard-Jones potential with Coulomb interactions accounted through Wolf summations 2018-02-18 14:20:59 +01:00
Axel Kohlmeyer c4ea2f2b34 update long-range coulomb message formatting, so it fits better into other kspace output 2018-02-16 14:24:33 +01:00
Axel Kohlmeyer a641e40e79 use Error::message() instead of Error::warning() to report whether coulomb tables are used or not 2018-02-16 14:11:58 +01:00
Axel Kohlmeyer 3d12cff8a5 Merge branch 'patch-1' of https://github.com/evoyiatzis/lammps into collected-small-changes 2018-02-16 10:55:25 +01:00
Evangelos Voyiatzis b220b647d4
Update error.cpp 
When compiling with g++ (GCC) 4.4.7 20120313 (Red Hat 4.4.7-18) an error occurs: 
error.cpp: In member function ‘void Error::generate_error(unsigned int, std::string, std::string)’:
error.cpp:146: error: ‘exit’ was not declared in this scope
The fix is to include the #include <cstdlib> where the exit() function is decleared in the error.cpp file
 2018-02-16 10:49:08 +01:00
Axel Kohlmeyer a30ede80a6 avoid triggering misformatting of manual overview table with txt2html 2018-02-15 12:12:19 +01:00
Axel Kohlmeyer 2c4287630d allow dynamics groups for fix nve/limit and fix temp/rescale 2018-02-15 05:17:15 -05:00
Axel Kohlmeyer f8daea5f3e make dihedrals and impropers header output consistent with bonds and angles 2018-02-15 05:13:59 -05:00
Axel Kohlmeyer 2aa693c46c update authors list and packages from http://lammps.sandia.gov/authors.html 2018-02-15 05:06:54 -05:00
Axel Kohlmeyer 4210abfc79 bugifx for using compute chunk/atom with compress via rerun or right at the beginning of a run 2018-02-13 18:15:17 +01:00
Axel Kohlmeyer 69f813b22e fix up formatting of tutorials for PDF manual 2018-02-13 16:41:23 +01:00
Axel Kohlmeyer b3693f891b different style of AtC page headers that works well with html and pdf 2018-02-13 16:40:50 +01:00
Axel Kohlmeyer 1a213363f1 add group style to create an empty group directly 2018-02-13 14:54:30 +01:00
Axel Kohlmeyer 63714c7079 remove PDF-only .txt file from Sphinx documentation processing 2018-02-13 13:10:20 +01:00