99d5957a01
make default argument of virtual function Neighbor::build() explicit
2018-02-22 08:42:36 -05:00
e1d1c87656
Merge pull request #811 from akohlmey/check-latte-version
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Tiny update to fix latte for checking library version
2018-02-21 10:54:58 -07:00
bcef43c7d1
add code to check the ABI version of the LATTE library
2018-02-21 12:11:02 -05:00
aa1503b7e0
Merge pull request #800 from athomps/fix_gcmc_segfault_fix
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Added warning to discourage use of group all and fixed some segfault …
2018-02-21 09:50:22 -07:00
d9d072df65
Merge pull request #809 from Jc11235/fix_neb_old_tangent_implementation
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added old tangent to fix_neb for AGNI potential
2018-02-21 09:49:39 -07:00
a3cd600052
Merge pull request #786 from jrgissing/per_atom_prop_group
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per-atom property dynamic group
2018-02-21 09:48:49 -07:00
53fb7f4015
Merge pull request #810 from lammps/latte-error2
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2nd try on LATTE error returns, plus a couple minor doc edits
2018-02-21 09:47:17 -07:00
a672874186
Update comment
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Clarify the comment as to why this else branch was added and what this represents.
2018-02-21 10:04:13 +01:00
911529ab24
correct typo
2018-02-21 08:43:33 +01:00
a5a47899a3
make XDR support for dump style xtc compile on MacOSX
2018-02-20 22:10:21 +01:00
c399b75dec
2nd try on LATTE error returns, plus a couple minor doc edits
2018-02-20 12:52:12 -07:00
9cf99ef479
Merge pull request #806 from vishalkenchan/new_pair_lj_cut_coul_wolf
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Lennard-Jones with Coulomb interactions accounted through Wolf sum
2018-02-20 11:55:37 -07:00
54740a0668
Merge pull request #804 from akohlmey/collected-small-changes
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Collected small changes for next patch release
2018-02-20 11:54:24 -07:00
9f7b837f34
replace non-ASCII character
2018-02-20 17:18:56 +01:00
a8a38216ae
added old tangent to fix_neb for AGNI potential
2018-02-20 10:06:24 -05:00
54dc73c771
correctly compute adjusted box lengths for triclinic boxes. code taken from topotools
2018-02-19 14:06:26 +01:00
7bd089aa6d
fix typo
2018-02-19 14:05:50 +01:00
7ec4a5818d
add USER-OMP versions of lj/cut/coul/wolf
2018-02-18 16:38:50 +01:00
44285f818f
more cleanup and respa code removal
2018-02-18 16:37:41 +01:00
98bcf51a45
there is no support for multi-cutoff r-RESPA in lj/cut/coul/wolf
2018-02-18 16:07:00 +01:00
65870843a5
fix typo in stride2() description in variable command docs reported by Jerome Guterl
2018-02-18 15:37:35 +01:00
c864e55adb
Lennard-Jones potential with Coulomb interactions accounted through Wolf summations
2018-02-18 14:20:59 +01:00
c4ea2f2b34
update long-range coulomb message formatting, so it fits better into other kspace output
2018-02-16 14:24:33 +01:00
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
3d12cff8a5
Merge branch 'patch-1' of https://github.com/evoyiatzis/lammps into collected-small-changes
2018-02-16 10:55:25 +01:00
b220b647d4
Update error.cpp
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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
a30ede80a6
avoid triggering misformatting of manual overview table with txt2html
2018-02-15 12:12:19 +01:00
2c4287630d
allow dynamics groups for fix nve/limit and fix temp/rescale
2018-02-15 05:17:15 -05:00
f8daea5f3e
make dihedrals and impropers header output consistent with bonds and angles
2018-02-15 05:13:59 -05:00
2aa693c46c
update authors list and packages from http://lammps.sandia.gov/authors.html
2018-02-15 05:06:54 -05:00
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
69f813b22e
fix up formatting of tutorials for PDF manual
2018-02-13 16:41:23 +01:00
b3693f891b
different style of AtC page headers that works well with html and pdf
2018-02-13 16:40:50 +01:00
1a213363f1
add group style to create an empty group directly
2018-02-13 14:54:30 +01:00
63714c7079
remove PDF-only .txt file from Sphinx documentation processing
2018-02-13 13:10:20 +01:00
60f411d655
update manual content list for recent updates
2018-02-13 12:47:36 +01:00
7b551bb594
add a short command overview page for the PDF manual only
2018-02-13 12:47:05 +01:00
b0d8fb2170
promote header levels for better formatting in pdf manual
2018-02-13 12:43:56 +01:00
44faa8e9f5
insert new toplevel text into USER-ATC docs, change header levels.
2018-02-13 12:43:32 +01:00
3ceec36b84
improve format
2018-02-13 12:38:48 +01:00
f890cdfb9e
correct formatting in fix atc docs
2018-02-13 11:44:07 +01:00
3a909e15ae
remove non-functional doxygen generated navigation header from AtC doc files
2018-02-13 11:43:52 +01:00
fcf552ffe1
Merge branch 'patch-4' of https://github.com/abbatux/lammps into collected-small-changes
2018-02-13 09:51:02 +01:00
378c5071bf
protect library interface from issuing lammps commands during run and minimize
2018-02-12 14:26:05 -05:00
776f588746
add support for UFM pair style support to OpenCL compilation makefile
2018-02-12 18:43:30 +01:00
b9eaf98702
avoid uninitialized memory access errors reports from valgrind with fix qeq
2018-02-11 17:09:06 +01:00
afd39eb9b8
correctly represent, that the molecule summary refers to the largest type number and not the number of types
2018-02-11 16:17:24 +01:00
6efeab0f3a
avoid segfault when using a hash as map on an empty system
2018-02-10 20:40:02 +01:00
7e78738c73
patch 5Feb18
2018-02-09 14:26:21 -07:00
8a39ae8585
remove dead code
2018-02-09 17:32:42 +01:00
