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
ec1778b586
add pair_zhou
2017-03-15 11:10:04 -04:00
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
b20d95d495
Merge pull request #402 from timattox/USER-DPD_spelling
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Fix spelling "correction" from 3a054d1a
2017-03-10 10:59:43 -07:00
0b4adaa9e6
Backport typo fixes that were not previously pushed to the Colvars repository
2017-03-10 09:24:46 -05:00
5fe6206638
Update Colvars module to version 2017-03-10
2017-03-10 09:16:58 -05:00
65964f3b31
Add error check to lammps_gather_atoms/lammps_scatter_atoms in library.cpp
2017-03-09 16:49:07 -05:00
b28b84d444
Fix half from full nlist issue with Kokkos
2017-03-09 14:00:27 -07:00
a001a5ceb0
Fixing memory overflow issue in comm_kokkos
2017-03-09 12:20:49 -07:00
2ef713ea1b
restore incorrect change due to spell checking in fix imd
2017-03-08 16:40:16 -05:00
1f6c1942b3
Disable allocation of per-atom arrays in ev_setup for Kokkos styles
2017-03-08 12:42:44 -07:00
683023d820
Adding alloc flag to ev_setup
2017-03-08 12:36:23 -07:00
42d3a8f498
Fix spelling "correction" from 3a054d1a: iterations not interactions. :-)
2017-03-07 15:41:06 -05:00
79b005dc3d
patch 7Mar17
2017-03-07 11:40:07 -07:00
a2fa6ef452
Merge pull request #393 from akohlmey/small-bugfixes
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Small bugfixes
2017-03-07 09:56:03 -07:00
920641bbff
Merge pull request #399 from rbberger/docs_spelling_fixes
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Correct spelling errors in documentation
2017-03-07 09:47:22 -07:00
c2aabdec22
Merge pull request #398 from stanmoore1/kokkos_changes
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Kokkos changes
2017-03-07 09:46:54 -07:00
e4aa735a68
Merge pull request #395 from timattox/USER-DPD_bugfix
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USER-DPD: a variety of small but important bugfixes
2017-03-07 09:46:40 -07:00
4af6557568
Merge pull request #394 from jaapkroe/kolmogorov-crespi
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Added Kolmogorov-Crespi potential
2017-03-07 09:46:08 -07:00
0798885bdb
Merge pull request #389 from akohlmey/update-agni-potential
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update AGNI potential for Al, reference runs and output and citation
2017-03-07 09:35:31 -07:00
020e75e7ef
Merge pull request #386 from akohlmey/doc-consistentcy
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improve consistency of manual
2017-03-07 09:33:14 -07:00
d6866f1cfd
Merge pull request #376 from v0i0/airebo-bondorderLJ-fixes
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Fixes for PairAIREBO::bondorderLJ
2017-03-07 09:32:30 -07:00
