jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
10,880 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

10880 Commits

Author SHA1 Message Date
Richard Berger cddc1dbb11 Added exceptions flag to Make.py 2016-09-14 19:21:52 -04:00
Richard Berger 62bf307d3c Fix bug introduced into Make.py by latest changes 2016-09-14 18:15:50 -04:00
Steve Plimpton 2fb666dc69 Merge branch 'doc' into integration 2016-09-14 13:32:39 -06:00
Steve Plimpton 2f298951cf resolved conflicts 2016-09-14 10:22:46 -06:00
Steve Plimpton 717e719b83 HTML update 2016-09-14 09:35:03 -06:00
Steve Plimpton 10b4411d5b Merge branch 'integration' of github.com:akohlmey/lammps into integration 2016-09-13 17:22:14 -06:00
Steve Plimpton c744b23c4c doc updates 2016-09-13 17:15:15 -06:00
sjplimp a69e059be3 Merge pull request #27 from akohlmey/small-bugfixes 
Collected small changes and bugfixes
 2016-09-13 17:11:23 -06:00
sjplimp dbc548dd88 Merge pull request #26 from rbberger/is_available_feature 
Extend is_available() function to query optional features
 2016-09-13 17:10:10 -06:00
Steve Plimpton 25e518a4f4 added options to compute bond/local 2016-09-13 17:03:37 -06:00
Steve Plimpton fe2fca4e9b clean-up of example files 2016-09-13 14:58:02 -06:00
Steve Plimpton ed52f9ea5e pair vashishta/table 2016-09-13 14:54:12 -06:00
Steve Plimpton 944289b018 final version of pair vashishta/table 2016-09-13 14:45:53 -06:00
Axel Kohlmeyer 80c5b01bfc flag 'allocated' must be initialized in constructor 2016-09-13 14:33:00 -04:00
Axel Kohlmeyer 51e4a568c9 Merge branch 'small-bugfixes' of github.com:akohlmey/lammps into small-bugfixes 2016-09-13 14:32:27 -04:00
Steve Plimpton a8081d4507 fix qeq Kokkos bug fix by Stan 2016-09-13 10:54:04 -06:00
Axel Kohlmeyer 14bed44743 ignore Makefile.lammps in lib tree 2016-09-13 09:36:48 -04:00
Axel Kohlmeyer 18cacb8e1d ignore *.mod generated by fortran compilers 2016-09-13 09:36:19 -04:00
Axel Kohlmeyer e53862ca4a update html file updated boundary.txt file 2016-09-11 14:55:13 -04:00
Axel Kohlmeyer a64eb330e3 document how using shrink-wrap boundaries can cause lost atoms in parallel 2016-09-11 14:48:37 -04:00
Axel Kohlmeyer d70e051ecd update docs for lj/sf/dipole/sf 2016-09-09 10:00:15 -04:00
Axel Kohlmeyer 37833b537b restore c++ marker in header comment 2016-09-09 09:43:21 -04:00
Axel Kohlmeyer 5fcbfa8248 simplify phonon code some more 
(cherry picked from commit 1c54dc77ea)
 2016-09-09 09:40:52 -04:00
Axel Kohlmeyer c437195928 simplify code 
(cherry picked from commit 3575913379)
 2016-09-09 09:40:52 -04:00
Axel Kohlmeyer 8b1ef1c686 import updated pair lj/sf/dipole/sf files from sam genheden 
(cherry picked from commit ae691ab786)
 2016-09-09 09:37:17 -04:00
Axel Kohlmeyer c3e8cb2f30 fix typo in comments 
(cherry picked from commit 7875009218)
 2016-09-09 09:34:17 -04:00
Axel Kohlmeyer 365707704c update error message to be consistent with other styles 2016-09-09 09:19:15 -04:00
Axel Kohlmeyer 16323ba391 require an atom map for compute voronoi/atom occupation 
(cherry picked from commit 2b53f80392)
 2016-09-09 07:39:09 -04:00
Richard Berger e27869daf6 Add updated HTML documentation about new is_available feature category 2016-09-09 05:56:24 -04:00
Richard Berger dc0c0ab214 Add documentation about new is_available feature category 2016-09-09 05:55:28 -04:00
Richard Berger 4b22443b25 Add feature category to is_available function 
This allows checking if the LAMMPS binary/library was compiled with PNG, JPEG,
FFMPEG, GZIP, or exceptions support.

Usage:
```
is_available(feature,gzip)
is_available(feature,png)
is_available(feature,jpeg)
is_available(feature,ffmpeg)
is_available(feature,exceptions)
```
 2016-09-09 05:09:45 -04:00
Axel Kohlmeyer 956af8cebb update html file 2016-09-08 17:41:46 -04:00
Axel Kohlmeyer 5c927ca839 Merge remote-tracking branch 'lammps-rw/integration' into vashishta-tabulation 2016-09-08 17:22:21 -04:00
Axel Kohlmeyer 4bb42be3cc implement vashishta/table/omp in USER-OMP 2016-09-08 17:22:03 -04:00
Axel Kohlmeyer 7de5143050 update vashishta pair style example 2016-09-08 17:21:14 -04:00
Axel Kohlmeyer 71eed1d612 update documentation for vashishta pair style 2016-09-08 17:20:52 -04:00
Steve Plimpton dd34feb2bd Merge branch 'small' into integration 2016-09-08 14:35:36 -06:00
Steve Plimpton 2524c5b526 Merge branch 'small-bugfixes' of https://github.com/akohlmey/lammps into small 2016-09-08 14:31:27 -06:00
Axel Kohlmeyer fe581e8ced Merge remote-tracking branch 'lammps-rw/integration' into vashishta-tabulation 2016-09-08 16:21:05 -04:00
sjplimp b866e0663b Merge pull request #24 from rbberger/info_command_styles 
Info command extensions
 2016-09-08 14:16:41 -06:00
sjplimp 5d0da95a0b Merge pull request #23 from akohlmey/doc-corrections-and-updates 
Doc corrections and updates
 2016-09-08 14:15:56 -06:00
sjplimp 07e55ef61e Merge pull request #22 from akohlmey/colvars-update 
accumulated colvars library update and lib "make clean" improvement
 2016-09-08 14:14:49 -06:00
Steve Plimpton 236ebf7fab Kokkos lib update 2016-09-08 13:56:18 -06:00
Axel Kohlmeyer a6df1e53b4 ignore all variants of the vashishta pair styles in src/ 2016-09-08 14:46:09 -04:00
Axel Kohlmeyer 9b2d5ff3e7 remove executable permissions on non-executables and non-scripts 2016-09-08 14:45:07 -04:00
Axel Kohlmeyer c33e1049d8 delete duplicate fclose() in fix ttm/mod constructor 2016-09-08 11:51:22 -04:00
Richard Berger 1f901c9b2d Update generated HTML docs of info command 2016-09-08 09:53:57 -04:00
Richard Berger 79b8f6320d Update docs of info command 2016-09-08 09:53:14 -04:00
Richard Berger 2dcfb51d18 Change info command styles syntax 
Change to `info styles [all|atom|pair|compute|...]`.
By default, `info styles` will print all styles.
 2016-09-08 09:38:52 -04:00
Richard Berger ba2b523bf4 Use factory for region style creation 2016-09-08 09:38:51 -04:00