b3217218d6
doc page sync with SVN
2016-09-21 20:54:20 -06:00
9ef748bbaa
remvoing doc/html
2016-09-20 16:46:59 -06:00
5c37fccf49
fix ti/spring for eam/allow and eam/fs
2016-09-20 12:10:58 -06:00
b9b044e180
new fix ti/spring command, remove fix ti/rs
2016-09-20 10:44:12 -06:00
7dc8746f9e
Merge pull request #39 from akohlmey/small-bugfixes
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Collected small changes and bugfixes
2016-09-20 08:51:42 -06:00
5d89493a10
Merge pull request #38 from akohlmey/consolidate-pycache
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consolidate ignoring python bytecompiled cache files
2016-09-20 08:49:38 -06:00
7bb880f0a8
remove debug code
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(cherry picked from commit 1dbd52a30c
2016-09-20 09:06:03 -04:00
849ff25d92
demote OMP_NUM_THREAD "warning" to "message" in the hope to be less confusing for inexperienced users
2016-09-20 08:57:04 -04:00
faa0b401aa
fix argument indexing bug in fix ave/atom
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(cherry picked from commit bc11518960
2016-09-19 23:24:37 -04:00
aa9fe38c5c
consolidate ignoring python bytecompiled cache files
2016-09-17 09:50:49 -04:00
d17421eb7c
Merge pull request #36 from akohlmey/small_bugfixes_and_cleanups
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Small bugfixes and cleanups
2016-09-16 13:19:39 -06:00
60dfdbc063
Merge pull request #35 from akohlmey/lj_sf_dipole_sf_correction
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corrections for pair style lj/sf/dipole/sf and its /omp variant
2016-09-16 13:19:23 -06:00
e4bd63759b
Merge pull request #34 from rbberger/make_py_fixes
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Update Make.py
2016-09-16 13:19:05 -06:00
ca558f6712
Merge pull request #33 from rbberger/pylammps_additions
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PyLammps additions
2016-09-16 13:18:17 -06:00
abf05eed61
comm tiled bug fix
2016-09-16 10:31:52 -06:00
72ce8ff89f
Merge pull request #31 from akohlmey/doc-cleanups-and-updates
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More documentation cleanups and updates
2016-09-16 10:05:53 -06:00
9637a5b530
colvars bugfix. updates colvars library to version 2016-09-14
2016-09-15 19:44:26 -04:00
4149413057
reduce global name space pollution in pair style meam
2016-09-15 16:32:41 -04:00
400ef87c05
make certain, that -log() doesn't overflow and assign a suitable maximum number instead.
2016-09-15 14:55:32 -04:00
e9e9790d6e
corrections for pair style lj/sf/dipole/sf and its /omp variant
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(cherry picked from commit f0c8b2af28a58485f6795cf85c7d88eaafa3e52a)
2016-09-15 09:30:40 -04:00
319b160752
Add exceptions setting to help message of Make.py
2016-09-14 19:26:03 -04:00
cddc1dbb11
Added exceptions flag to Make.py
2016-09-14 19:21:52 -04:00
2831f50790
Merge branch 'integration' into doc-cleanups-and-updates
2016-09-14 19:02:45 -04:00
62bf307d3c
Fix bug introduced into Make.py by latest changes
2016-09-14 18:15:50 -04:00
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
2fb666dc69
Merge branch 'doc' into integration
2016-09-14 13:32:39 -06:00
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
2f298951cf
resolved conflicts
2016-09-14 10:22:46 -06:00
717e719b83
HTML update
2016-09-14 09:35:03 -06:00
523c70e0be
regenerate html files one more time
2016-09-14 10:01:13 -04:00
77e0a84877
fix an inconsistency and a typo
2016-09-14 09:59:36 -04:00
9779911cea
regenerate html files from scratch after merging from upstream and including richard's last updates to the converter tools
2016-09-14 09:54:06 -04:00
1ad15b8711
Merge branch 'integration' into doc-cleanups-and-updates
2016-09-14 09:48:46 -04:00
7025a3f5d1
Merge pull request #32 from rbberger/doc-cleanups-and-updates
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Various updates to tools and some minor documentation fixes
2016-09-14 09:46:05 -04:00
df304f8ca1
Updated HTML after latest tool changes and corrections
2016-09-13 20:22:17 -04:00
3c88fa1436
Fix bug introduced in latest changes
2016-09-13 20:18:36 -04:00
b7ddc860c7
Fix error in Manual.txt
2016-09-13 20:00:17 -04:00
c61d5a1a29
Raise exception and output error if ulb,ule and olb,ole are unbalanced
2016-09-13 19:53:57 -04:00
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
1dc19eceb2
Update unit tests to reflect new behavior
2016-09-13 19:03:57 -04:00
ae6b540d3c
Add indentation to multi-paragraph entries
2016-09-13 19:03:46 -04:00
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
