5cdc48dd0c
Update ipython example to show interface usage
2016-09-14 16:26:19 -04:00
0ec8fa02e0
Make thermo output accessable through PyLammps
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Thermo data of the last run is now accessable through the `last_run.thermo`
property. This is a dictionary containing the data columns of thermo output.
All run data is kept as list and can be found in the `runs` property.
See issue #144
2016-09-14 16:14:41 -04:00
6e3705f380
Allow writing input script from Python session
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This implements the requested feature in issue #145 . The `write_script`
method now gives you a way of dumping out all used commands into a
LAMMPS input script file.
Note: this also dumps all commands which are indirectly issued by PyLammps
2016-09-14 14:24:19 -04:00
717e719b83
HTML update
2016-09-14 09:35:03 -06:00
10b4411d5b
Merge branch 'integration' of github.com:akohlmey/lammps into integration
2016-09-13 17:22:14 -06:00
c744b23c4c
doc updates
2016-09-13 17:15:15 -06:00
a69e059be3
Merge pull request #27 from akohlmey/small-bugfixes
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Collected small changes and bugfixes
2016-09-13 17:11:23 -06:00
dbc548dd88
Merge pull request #26 from rbberger/is_available_feature
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Extend is_available() function to query optional features
2016-09-13 17:10:10 -06:00
25e518a4f4
added options to compute bond/local
2016-09-13 17:03:37 -06:00
fe2fca4e9b
clean-up of example files
2016-09-13 14:58:02 -06:00
ed52f9ea5e
pair vashishta/table
2016-09-13 14:54:12 -06:00
944289b018
final version of pair vashishta/table
2016-09-13 14:45:53 -06:00
80c5b01bfc
flag 'allocated' must be initialized in constructor
2016-09-13 14:33:00 -04:00
51e4a568c9
Merge branch 'small-bugfixes' of github.com:akohlmey/lammps into small-bugfixes
2016-09-13 14:32:27 -04:00
a8081d4507
fix qeq Kokkos bug fix by Stan
2016-09-13 10:54:04 -06:00
14bed44743
ignore Makefile.lammps in lib tree
2016-09-13 09:36:48 -04:00
18cacb8e1d
ignore *.mod generated by fortran compilers
2016-09-13 09:36:19 -04:00
e53862ca4a
update html file updated boundary.txt file
2016-09-11 14:55:13 -04:00
a64eb330e3
document how using shrink-wrap boundaries can cause lost atoms in parallel
2016-09-11 14:48:37 -04:00
d70e051ecd
update docs for lj/sf/dipole/sf
2016-09-09 10:00:15 -04:00
37833b537b
restore c++ marker in header comment
2016-09-09 09:43:21 -04:00
5fcbfa8248
simplify phonon code some more
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(cherry picked from commit 1c54dc77ea
2016-09-09 09:40:52 -04:00
c437195928
simplify code
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(cherry picked from commit 3575913379
2016-09-09 09:40:52 -04:00
8b1ef1c686
import updated pair lj/sf/dipole/sf files from sam genheden
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(cherry picked from commit ae691ab786
2016-09-09 09:37:17 -04:00
c3e8cb2f30
fix typo in comments
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(cherry picked from commit 7875009218
2016-09-09 09:34:17 -04:00
365707704c
update error message to be consistent with other styles
2016-09-09 09:19:15 -04:00
16323ba391
require an atom map for compute voronoi/atom occupation
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(cherry picked from commit 2b53f80392
2016-09-09 07:39:09 -04:00
e27869daf6
Add updated HTML documentation about new is_available feature category
2016-09-09 05:56:24 -04:00
dc0c0ab214
Add documentation about new is_available feature category
2016-09-09 05:55:28 -04:00
4b22443b25
Add feature category to is_available function
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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
956af8cebb
update html file
2016-09-08 17:41:46 -04:00
5c927ca839
Merge remote-tracking branch 'lammps-rw/integration' into vashishta-tabulation
2016-09-08 17:22:21 -04:00
4bb42be3cc
implement vashishta/table/omp in USER-OMP
2016-09-08 17:22:03 -04:00
7de5143050
update vashishta pair style example
2016-09-08 17:21:14 -04:00
71eed1d612
update documentation for vashishta pair style
2016-09-08 17:20:52 -04:00
dd34feb2bd
Merge branch 'small' into integration
2016-09-08 14:35:36 -06:00
2524c5b526
Merge branch 'small-bugfixes' of https://github.com/akohlmey/lammps into small
2016-09-08 14:31:27 -06:00
fe581e8ced
Merge remote-tracking branch 'lammps-rw/integration' into vashishta-tabulation
2016-09-08 16:21:05 -04:00
b866e0663b
Merge pull request #24 from rbberger/info_command_styles
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Info command extensions
2016-09-08 14:16:41 -06:00
5d0da95a0b
Merge pull request #23 from akohlmey/doc-corrections-and-updates
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Doc corrections and updates
2016-09-08 14:15:56 -06:00
07e55ef61e
Merge pull request #22 from akohlmey/colvars-update
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accumulated colvars library update and lib "make clean" improvement
2016-09-08 14:14:49 -06:00
236ebf7fab
Kokkos lib update
2016-09-08 13:56:18 -06:00
a6df1e53b4
ignore all variants of the vashishta pair styles in src/
2016-09-08 14:46:09 -04:00
9b2d5ff3e7
remove executable permissions on non-executables and non-scripts
2016-09-08 14:45:07 -04:00
c33e1049d8
delete duplicate fclose() in fix ttm/mod constructor
2016-09-08 11:51:22 -04:00
1f901c9b2d
Update generated HTML docs of info command
2016-09-08 09:53:57 -04:00
79b8f6320d
Update docs of info command
2016-09-08 09:53:14 -04:00
2dcfb51d18
Change info command styles syntax
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Change to `info styles [all|atom|pair|compute|...]`.
By default, `info styles` will print all styles.
2016-09-08 09:38:52 -04:00
ba2b523bf4
Use factory for region style creation
2016-09-08 09:38:51 -04:00
fd2b886422
Use factory for dump style creation
2016-09-08 09:38:51 -04:00
