51c6d50268
patch 4May17
2017-05-04 11:46:58 -06:00
6499cfcf52
Merge pull request #458 from stanmoore1/kokkos_sync_bugfix
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Fixing auto_sync logic bug in modify_kokkos
2017-05-04 11:24:11 -06:00
f08e206991
Merge pull request #457 from stanmoore1/kokkos_ubuf
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Adding ubuf union to Kokkos atom_vec styles
2017-05-04 11:23:55 -06:00
fbddfe2729
Merge pull request #455 from stanmoore1/kokkos_update
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Updating Kokkos library to version 2.03.00
2017-05-04 11:23:39 -06:00
dcc5472cba
Merge pull request #452 from akohlmey/small-fixes-and-updates
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Small fixes and updates
2017-05-04 11:23:23 -06:00
addd87c0f7
new Section package and start doc pages and build scripts
2017-05-04 11:22:20 -06:00
7f49ee8fd7
print warning about minimization energy with fix box/relax
2017-05-03 15:33:22 -04:00
f5cf1f1314
Merge pull request #464 from akohlmey/rename-cg-cmm-to-cgsdk
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Rename USER-CG-CMM package to USER-CGSDK
2017-05-03 08:37:20 -06:00
b8cb80b219
rename files in GPU library from cg_cmm to lj_sdk
2017-04-26 19:46:10 -04:00
cd435c0c58
change references from cg_cmm to lj_sdk and from cmm to sdk
2017-04-26 19:44:25 -04:00
548c589f82
update the README for USER-CGSDK
2017-04-26 19:35:54 -04:00
5c7a631988
rename USER-CG-CMM folder to USER-CGSDK
2017-04-26 19:29:39 -04:00
af74874516
rename references to USER-CG-CMM to USER-CGSDK
2017-04-26 19:27:13 -04:00
949d61e01e
rename examples folder for USER-CGSDK package
2017-04-26 19:26:27 -04:00
3e60f79f1d
remove cg/cmm style name aliases
2017-04-26 17:24:25 -04:00
8f9cb3590a
correct units for some improper force constants in docs
2017-04-26 15:34:12 -04:00
0565b1df5f
Fixing auto_sync logic bug in modify_kokkos
2017-04-26 10:49:20 -06:00
d73d70fa1f
Adding ubuf union to Kokkos atom_vec styles
2017-04-26 08:15:42 -06:00
cc6104aeaf
Merge branch 'master' into kokkos_update
2017-04-25 14:11:36 -06:00
8910ec6e59
Updating Kokkos lib to 2.03.00
2017-04-25 13:48:51 -06:00
ddc1e4e86e
detect and refuse to run pair style srp together with fix rigid
2017-04-25 13:27:20 -04:00
0ac22e034c
turn errors from manybody potentials for */tally computes into warnings
2017-04-22 21:50:27 -04:00
197ce4580b
avoid division by zero also for ewald/disp
2017-04-21 17:27:08 -04:00
8f14511831
avoid division by zero by initializing unset (=automatic) g_ewald parameters to some number > 0.
2017-04-21 16:46:27 -04:00
396e0b5423
correct broken link in html bond doc overview
2017-04-21 14:02:17 -04:00
4e411364ff
add support to pair_modify to selectively disable compute/tally callbacks in sub-styles for pair hybrid and hybrid/overlay
2017-04-21 14:01:38 -04:00
f0681f7e12
add support for USER-TALLY to pair styles hybrid and hybrid/overlay
2017-04-20 14:42:01 -04:00
dfa9815246
update for fix gle docs from michele ceriotti
2017-04-18 17:07:28 -04:00
25e8ed63a2
whitespace cleanup in VMD plugin headers
2017-04-18 11:46:19 -04:00
8d390100e0
update .gitignore and Purge.list for recent changes
2017-04-18 11:44:23 -04:00
dee3536144
update VMD molfile plugin headers and move them to lib/molfile (where they belong)
2017-04-18 11:42:31 -04:00
73c210b665
Merge branch 'unstable' of https://github.com/ketankhare/lammps into small-fixes-and-updates
2017-04-18 11:20:23 -04:00
4bad52f30c
fix typos
2017-04-17 17:52:06 -04:00
481927ff16
correct 'thrid' instead of 'third'
2017-04-17 17:49:49 -04:00
dec36e9bfe
fix typos and remove trailing whitespace
2017-04-17 17:40:57 -04:00
dd90c860ee
refactor msi2lmp documentation to emphasize lack of active development
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- put a note into the manual
- reorder contents of the README file
- request for information should be sent to lammps-users
- add list of known missing features
2017-04-17 17:40:21 -04:00
2f32fb7f8b
patch 13Apr17
2017-04-13 11:19:48 -06:00
cb867ea91d
Merge pull request #450 from rbberger/python_destruction_fix
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Prevent segfault if Python was never initialized
2017-04-12 13:58:23 -06:00
961096f9df
Prevent segfault if Python was never initialized
2017-04-12 11:17:15 -04:00
4da8c1c4e2
patch 11Apr17
2017-04-11 09:00:37 -06:00
49dd9449b8
fix gcmc updates from Aidan, trimming of output for replica commands
2017-04-11 08:35:09 -06:00
76fd936972
Merge pull request #443 from Pakketeretet2/user-manifold-fix-every-keyword
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User manifold fix every keyword
2017-04-11 08:27:53 -06:00
06cebb9fb4
Merge pull request #445 from Pakketeretet2/extract_for_bond
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Extract for bond
2017-04-11 08:27:31 -06:00
b9d844ca8d
Merge pull request #444 from ohenrich/user-cgdna
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Minor updates to docu of USER-CGDNA package
2017-04-11 08:25:09 -06:00
ccc9367de7
Merge pull request #442 from akohlmey/small-updates-and-bugfixes
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collected small updates and bugfixes
2017-04-11 08:24:32 -06:00
4c4a3fe5d1
Merge pull request #439 from rbberger/python_mixed_use_support
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Support mixed Python use by honoring Python GIL
2017-04-11 08:24:06 -06:00
84ea8a79e6
correct link for dispersion parameter how-to and reformat
2017-04-10 20:43:24 -04:00
3d3d1061d3
README for updated header files from VMD 1.9.3
2017-04-10 18:41:36 -04:00
b9177fd6dc
Updated to 1.108 from 1.103
2017-04-10 18:40:30 -04:00
8051b12ffc
Updated to 1.33 from 1.32
2017-04-10 18:39:37 -04:00
