76a2a9ab0a
Fixed normalization error for ordinate degree
2018-10-20 17:16:47 -06:00
8223f5e0a3
Eliminated another initialization error and tweaked rdf-adf example
2018-10-20 16:46:45 -06:00
07a499fcc1
improve check for missing styles in lammps.book
2018-10-20 10:01:55 -04:00
8aecefe233
fix uninitialized data bug in compute adf
2018-10-20 08:12:19 -04:00
2140caa6f5
add an example for RDF and ADF computation with water molecules
2018-10-20 08:12:02 -04:00
fb6f019a11
correct link to output options
2018-10-20 06:45:57 -04:00
79da210dc4
integrate compute adf into manual build infrastructure
2018-10-20 06:45:28 -04:00
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
0783f8ad2f
Added compute_rdf.txt
2018-10-19 18:43:58 -06:00
3a735d15d4
Added compute_rdf.cpp
2018-10-19 18:43:04 -06:00
04a4a29fcf
Creatd new compute ADF for angular distribution function
2018-10-19 18:36:11 -06:00
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
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
8cd70f7d78
fix triclinic rounding bug for lib interface as well
2018-10-19 15:27:38 -06:00
27a46cec8c
Add src directory to PreventInSourceBuilds checks
2018-10-19 17:25:18 -04:00
15de09683e
Merge pull request #1162 from lammps/restart2dump
...
added -restart2dump command-line option
2018-10-19 17:24:17 -04:00
f542590090
Merge pull request #1136 from junghans/cmake_out_source
...
cmake: prevent in-source build
2018-10-19 17:02:05 -04:00
01c3ab5979
update embedded command line help summary string for new feature
2018-10-19 16:49:06 -04:00
709013be5a
harden code against buffer overflows
2018-10-19 16:48:37 -04:00
db32373b32
fix some typos caused by trusting emacs' smart case-preserving replace too much
2018-10-19 16:11:13 -04:00
9d7c4ac5f2
add depreacted kspace style
2018-10-19 16:01:26 -04:00
0ec94b2ad6
replace non-ASCII character
2018-10-19 16:01:13 -04:00
83c830fd8a
port kspace refactor to GPU and KOKKOS package
2018-10-19 15:47:00 -04:00
3a4bef351c
refactor kspace style in USER-SCAFACOS and fix uninitialized handle bug
2018-10-19 15:32:29 -04:00
da84138475
correct scafacos input example
2018-10-19 15:31:53 -04:00
2f52eee6bf
kspace refactor compiles for KSPACE and USER-OMP
2018-10-19 15:11:37 -04:00
80e0dddae0
use min_post_force() method to hook fix halt into minimization
2018-10-19 14:08:25 -04:00
1c994bda46
corrections to fix neb doc page
2018-10-19 09:53:19 -06:00
f5206d2f7b
more one-liner in pair_style doc page
2018-10-19 09:53:19 -06:00
9bca5ae607
added one-line pair descriptions
2018-10-19 09:53:19 -06:00
d1f260a765
undo changes to PRD doc from another branch
2018-10-19 09:53:19 -06:00
36a1ca7e72
updates some one-line style defs
2018-10-19 09:53:19 -06:00
5f1c77ced2
tweaks to USER-PTM package doc
2018-10-19 09:53:18 -06:00
dc89bdd924
more changes augmenting lists with USER styles and to core/shell doc pages
2018-10-19 09:53:18 -06:00
a979c6eeec
updating files that have lists of command styles
2018-10-19 09:53:18 -06:00
cc6f1be82d
first attempt to port fix halt to minimizations
2018-10-19 07:26:49 -04:00
52cb8cf51b
Merge conflicts in fwgr.cpp fixed
2018-10-18 16:39:20 -06:00
9090fd0255
propagate the kspace change to a the first few kspace styles
2018-10-18 16:31:17 -04:00
7deb1df2b6
split kspace style constructor into plain constructor and settings() method
2018-10-18 16:30:45 -04:00
d9dd80b368
added -restart2dump command-line option
2018-10-18 14:24:48 -06:00
4015b36a1a
Merge pull request #1161 from lammps/create-atoms-single
...
bug fix for create_atoms single remap and triclinic
2018-10-18 13:41:28 -04:00
dcde84eb53
bug fix for create_atoms single remap and triclinic
2018-10-18 11:22:51 -06:00
7bb5821baf
add deprecated dump and region styles
2018-10-17 18:13:12 -04:00
2b0e474729
implement deprecated styles for bond, angle, dihedral, and improper
2018-10-17 16:26:20 -04:00
65ebbdada3
add DEPRECATED compute style
2018-10-17 16:05:10 -04:00
b71f530bd0
make default style name for deprecated styles uppercase, so it is considered internal
...
also consolidate the writeout message across styles into a single convenience function
2018-10-17 16:04:52 -04:00
0ec9b9a71a
Merge pull request #1160 from akohlmey/user-ptm-portability
...
Make USER-PTM compile with MinGW64 for Windows
2018-10-16 14:52:26 -04:00
2273604533
resolve portability issues to windows w.r.t. fixed width integer types
2018-10-16 13:49:06 -04:00
6e99b3d8ff
Merge pull request #1159 from wmbrownIntel/user-intel-sf-hybrid
...
Fix to allow suffix and pair hybrid to work together with USER-INTEL.
2018-10-16 06:09:58 -04:00
bea0a3091d
Fix to allow suffix and pair hybrid to work together with USER-INTEL.
2018-10-15 10:25:39 -07:00
