4a90bca7a3
patch 17Mar17
2017-03-17 11:29:23 -06:00
9f35b764f8
Merge pull request #424 from timattox/dpd_restart_fix
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Remove unneeded restart_peratom flags in USER-DPD package
2017-03-17 11:19:04 -06:00
7ca5dce2f5
Merge pull request #423 from timattox/master_bugfix_irregular
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bugfix for irregular::create_atom and create_data
2017-03-17 11:18:52 -06:00
fcc3b3bd36
Merge pull request #421 from akohlmey/memory-output
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improve memory usage reporting in info and output class
2017-03-17 11:18:08 -06:00
53a3877c3d
Merge pull request #420 from rbberger/doc_anchor_check
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Add utility to detect duplicate anchors in docs
2017-03-17 11:17:28 -06:00
a936b7b2ab
Merge pull request #419 from rbberger/python_fixes
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Library interface fixes, Python example fixes and better Python 3 compatibility
2017-03-17 11:16:58 -06:00
a91b851f3d
Merge pull request #416 from lukin17/filter_corotate
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Added fix filter/corotate.
2017-03-17 11:14:59 -06:00
d31c591b60
Remove unneeded restart_peratom flags
2017-03-17 09:40:39 -06:00
ae5ebf6001
add support for MPI_Request_free() to MPI STUBS library
2017-03-17 11:40:09 -04:00
7fb741d53d
Revert "In irregular.cpp use simpler and slightly faster MPI_Reduce_scatter_block()"
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This reverts commit 8e75616c14
2017-03-17 11:35:59 -04:00
8e75616c14
In irregular.cpp use simpler and slightly faster MPI_Reduce_scatter_block()
2017-03-17 03:02:42 -04:00
411c069ba6
BUGFIX: Prevent possible deadlock in Irregular::create_atom and create_data
2017-03-17 03:02:19 -04:00
ac82d041cc
ignore package pair style
2017-03-16 23:12:49 -04:00
621d7d5ce0
Correct off-by-one error in line number reported
2017-03-16 23:05:03 -04:00
1bb9c7da42
Remove some duplicate anchors in documentation
2017-03-16 22:36:13 -04:00
f893104b18
Add anchor_check to doc Makefile
2017-03-16 22:21:55 -04:00
efb2a942e0
Add utility to detect duplicate anchors in documentation files
2017-03-16 22:21:12 -04:00
070ce33a13
improve memory usage reporting in info and output class
2017-03-16 18:35:04 -04:00
f604f86cfc
add fix filter/corotate to some administrative files
2017-03-16 15:08:17 -04:00
bed288339e
simplify and shorten examples for fix filter/corotate and combine into a single folder
2017-03-16 15:02:50 -04:00
1995f434f3
fix some more code formatting issues, add newline at EOF
2017-03-16 14:24:28 -04:00
db0281b4df
Merge branch 'filter_corotate' of https://github.com/lukin17/lammps into pull-416
2017-03-16 12:14:09 -04:00
2f5e711acd
Merge remote-tracking branch 'upstream/master' into filter_corotate
2017-03-16 10:00:12 +01:00
bdb7669e27
Fixed coding style.
2017-03-16 09:44:07 +01:00
cda8213892
Added Python matplotlib plot example
2017-03-16 01:41:28 -04:00
ef940d226c
Improve Python 3 compatibility of pizza tools and simplify read_snapshot code
2017-03-16 01:38:05 -04:00
36da9223ec
Fix dump cfg in vizplotgui_atomeye.py example
2017-03-15 22:55:51 -04:00
eb29ef32b1
Fix space/tab error in pizza/gl.py
2017-03-15 22:43:00 -04:00
29550d472d
Fix dump cfg in viz_atomeye.py example
2017-03-15 22:31:14 -04:00
79cae51156
Document property 'uses_exceptions' of Python interface
2017-03-15 22:20:30 -04:00
a210867025
Fixes lammps_create_atoms library function and its Python interface variant
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The interface of that function has changed and includes two additional
parameters, which haven't been added to the Python interface either.
This showed up by trying to run the simple.py example.
2017-03-15 22:13:06 -04:00
0262a54ecf
Fix Python 3 compatibility by encoding strings passed as c_char_p
2017-03-15 22:00:43 -04:00
0d8f74f0c5
Merge branch 'filter_corotate' of https://github.com/lukin17/lammps into pull-416
2017-03-15 18:54:41 -04:00
3a2da51a82
Merge pull request #413 from ohenrich/user-cgdna
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User cgdna
2017-03-15 13:12:43 -06:00
b1c59126f7
Merge pull request #415 from stanmoore1/kk_qeq
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Add neigh/qeq option to Kokkos package
2017-03-15 13:12:08 -06:00
4c77838514
Merge pull request #414 from sstrong99/flow-gauss-doc-addition
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flow/gauss documentation update
2017-03-15 13:11:26 -06:00
f9468f46f5
Merge pull request #412 from timattox/master_typofix
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Correct a typo in the fix_halt.txt documentation.
2017-03-15 13:10:58 -06:00
c3ce3747e0
Added fix filter/corotate.
2017-03-15 11:34:01 +01:00
fdc390ad05
Tweaking docs for Kokkos package
2017-03-14 14:08:14 -06:00
580f6b567b
Add neigh/qeq option to Kokkos
2017-03-14 10:44:31 -06:00
27b1c33a16
updated the NEMD discussion in the how-to documentation about flow/gauss
2017-03-14 10:39:06 -06:00
7a75cd111c
Minor updates in documentation and setup tool, merge before upgrade to oxDNA2
2017-03-14 11:39:09 +00:00
23b8287933
Updated documentation and simple setup tool
2017-03-14 11:36:44 +00:00
4cfe623bc1
Correct a typo in the fix_halt.txt documentation.
2017-03-10 21:30:03 -05:00
f871ecdc67
change to RCB cuts in load-balancing commands, also a new option for fix halt
2017-03-10 15:55:07 -07:00
470353e320
Merge pull request #408 from giacomofiorin/colvars-update-2017-03-10
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Colvars update 2017-03-10
2017-03-10 14:51:16 -07:00
ffe02d20ca
Merge pull request #406 from stanmoore1/kokkos_bugfix
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Fix Kokkos issues
2017-03-10 14:51:04 -07:00
f70752c18f
Include PDF of Colvars doc missing in previous commit
2017-03-10 15:58:35 -05:00
07fcfd6d54
Merge pull request #405 from stanmoore1/ev_setup_kk
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Add alloc flag to ev_setup
2017-03-10 11:01:51 -07:00
c97feafca6
Merge pull request #407 from frobnitzem/master
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Add error check to lammps_gather_atoms/lammps_scatter_atoms in library.cpp
2017-03-10 11:00:30 -07:00
