Diffusion lammps (master) History

History
masterf08e2069917d8807a7a78b5…

May 4 2017

Merge pull request #457 from stanmoore1/kokkos_ubuf
f08e2069917d
·sjplimp / GitHub on May 4 2017, 19:23.
Merge pull request #455 from stanmoore1/kokkos_update
fbddfe2729a2
·sjplimp / GitHub on May 4 2017, 19:23.
Merge pull request #452 from akohlmey/small-fixes-and-updates
dcc5472cba99
·sjplimp / GitHub on May 4 2017, 19:23.
new Section package and start doc pages and build scripts
addd87c0f7a4
·Steve Plimpton on May 4 2017, 19:22.

May 3 2017

print warning about minimization energy with fix box/relax
7f49ee8fd747
·Axel Kohlmeyer on May 3 2017, 21:33.
Merge pull request #464 from akohlmey/rename-cg-cmm-to-cgsdk
f5cf1f1314b0
·sjplimp / GitHub on May 3 2017, 16:37.

Apr 27 2017

rename files in GPU library from cg_cmm to lj_sdk
b8cb80b219b8
·Axel Kohlmeyer on Apr 27 2017, 01:46.
change references from cg_cmm to lj_sdk and from cmm to sdk
cd435c0c58fe
·Axel Kohlmeyer on Apr 27 2017, 01:44.
update the README for USER-CGSDK
548c589f82d3
·Axel Kohlmeyer on Apr 27 2017, 01:35.
rename USER-CG-CMM folder to USER-CGSDK
5c7a63198832
·Axel Kohlmeyer on Apr 27 2017, 01:29.
rename references to USER-CG-CMM to USER-CGSDK
af748745162c
·Axel Kohlmeyer on Apr 27 2017, 01:27.
rename examples folder for USER-CGSDK package
949d61e01eda
·Axel Kohlmeyer on Apr 27 2017, 01:26.

Apr 26 2017

remove cg/cmm style name aliases
3e60f79f1d62
·Axel Kohlmeyer on Apr 26 2017, 23:24.
correct units for some improper force constants in docs
8f9cb3590a32
·Axel Kohlmeyer on Apr 26 2017, 21:34.
Adding ubuf union to Kokkos atom_vec styles
d73d70fa1fdd
·Stan Moore on Apr 26 2017, 16:15.

Apr 25 2017

Merge branch 'master' into kokkos_update
cc6104aeaf32
·Stan Moore on Apr 25 2017, 22:11.
Updating Kokkos lib to 2.03.00
8910ec6e594c
·Stan Moore on Apr 25 2017, 21:48.
detect and refuse to run pair style srp together with fix rigid
ddc1e4e86ea7
·Axel Kohlmeyer on Apr 25 2017, 19:27.

Apr 23 2017

turn errors from manybody potentials for */tally computes into warnings
0ac22e034c2a
·Axel Kohlmeyer on Apr 23 2017, 03:50.

Apr 21 2017

avoid division by zero also for ewald/disp
197ce4580b29
·Axel Kohlmeyer on Apr 21 2017, 23:27.
avoid division by zero by initializing unset (=automatic) g_ewald parameters to…
8f1451183198
·Axel Kohlmeyer on Apr 21 2017, 22:46.
correct broken link in html bond doc overview
396e0b54234d
·Axel Kohlmeyer on Apr 21 2017, 20:02.
add support to pair_modify to selectively disable compute/tally callbacks in…
4e411364ffa4
·Axel Kohlmeyer on Apr 21 2017, 20:01.

Apr 20 2017

add support for USER-TALLY to pair styles hybrid and hybrid/overlay
f0681f7e1278
·Axel Kohlmeyer on Apr 20 2017, 20:42.

Apr 18 2017

update for fix gle docs from michele ceriotti
dfa9815246c3
·Axel Kohlmeyer on Apr 18 2017, 23:07.
whitespace cleanup in VMD plugin headers
25e8ed63a236
·Axel Kohlmeyer on Apr 18 2017, 17:46.
update .gitignore and Purge.list for recent changes
8d390100e0c2
·Axel Kohlmeyer on Apr 18 2017, 17:44.
update VMD molfile plugin headers and move them to lib/molfile (where they…
dee353614420
·Axel Kohlmeyer on Apr 18 2017, 17:42.
Merge branch 'unstable' of https://github.com/ketankhare/lammps into small…
73c210b665e6
·Axel Kohlmeyer on Apr 18 2017, 17:20.

Apr 17 2017

fix typos
4bad52f30c8e
·Axel Kohlmeyer on Apr 17 2017, 23:52.
correct 'thrid' instead of 'third'
481927ff16ed
·Axel Kohlmeyer on Apr 17 2017, 23:49.
fix typos and remove trailing whitespace
dec36e9bfe88
·Axel Kohlmeyer on Apr 17 2017, 23:40.
refactor msi2lmp documentation to emphasize lack of active development
dd90c860ee62
·Axel Kohlmeyer on Apr 17 2017, 23:40.

Apr 13 2017

patch 13Apr17
2f32fb7f8bda
·Steve Plimpton on Apr 13 2017, 19:19.

Apr 12 2017

Merge pull request #450 from rbberger/python_destruction_fix
cb867ea91d24
·sjplimp / GitHub on Apr 12 2017, 21:58.
Prevent segfault if Python was never initialized
961096f9df1e
·Richard Berger on Apr 12 2017, 17:17.

Apr 11 2017

patch 11Apr17
4da8c1c4e2be
·Steve Plimpton on Apr 11 2017, 17:00.
fix gcmc updates from Aidan, trimming of output for replica commands
49dd9449b875
·Steve Plimpton on Apr 11 2017, 16:35.
Merge pull request #443 from Pakketeretet2/user-manifold-fix-every-keyword
76fd9369720f
·sjplimp / GitHub on Apr 11 2017, 16:27.
Merge pull request #445 from Pakketeretet2/extract_for_bond
06cebb9fb4b8
·sjplimp / GitHub on Apr 11 2017, 16:27.
Merge pull request #444 from ohenrich/user-cgdna
b9d844ca8dcb
·sjplimp / GitHub on Apr 11 2017, 16:25.
Merge pull request #442 from akohlmey/small-updates-and-bugfixes
ccc9367de70f
·sjplimp / GitHub on Apr 11 2017, 16:24.
Merge pull request #439 from rbberger/python_mixed_use_support
4c4a3fe5d12a
·sjplimp / GitHub on Apr 11 2017, 16:24.
correct link for dispersion parameter how-to and reformat
84ea8a79e6b2
·Axel Kohlmeyer on Apr 11 2017, 02:43.
README for updated header files from VMD 1.9.3
3d3d1061d330
·ketankhare / GitHub on Apr 11 2017, 00:41.
Updated to 1.108 from 1.103
b9177fd6dccf
·ketankhare / GitHub on Apr 11 2017, 00:40.
Updated to 1.33 from 1.32
8051b12ffc8c
·ketankhare / GitHub on Apr 11 2017, 00:39.

Apr 10 2017

Removed changed bond_harmonic from wrong position.
f19f5582209c
·Stefan Paquay on Apr 10 2017, 16:06.
Added forgotten #include string to bond_harmonic.cpp
1ad7d856feee
·Stefan Paquay on Apr 10 2017, 15:57.

Apr 7 2017

propagate global package installation bugfix to explicit package scripts
d6357420ae18
·Axel Kohlmeyer on Apr 7 2017, 21:29.
when computing only rotational temperature, we must not subtract the default n…
62b9fa22b8ef
·Axel Kohlmeyer on Apr 7 2017, 21:11.

Apr 6 2017

address issue where uninstalling an empty package will erase all code in src
1725832b6c8a
·Axel Kohlmeyer on Apr 6 2017, 17:08.

Apr 5 2017

Made fix adapt support bond harmonic.
874944f2ecf4
·Stefan Paquay on Apr 5 2017, 01:37.

Apr 4 2017

Merge branch 'master' into user-cgdna
497a5d88af88
·Oliver Henrich on Apr 4 2017, 21:03.
Minor update to docu
8993daaa31db
·Oliver Henrich on Apr 4 2017, 20:54.
remove debug printf
e190eb15f541
·Axel Kohlmeyer / GitHub on Apr 4 2017, 19:54.
Merge branch 'user_manifold_fix' into user-manifold-fix-every-keyword
b6bc33bac63b
·Stefan Paquay on Apr 4 2017, 19:31.
Made every keyword for user-manifold work as advertised.
03a6f5237f9a
·Stefan Paquay on Apr 4 2017, 19:30.
Made fix adapt work with bond_harmonic.
28e86917a05e
·Stefan Paquay on Apr 4 2017, 18:35.
protect fix ave/histo from segfaulting on non-existing computes, fixes or…
6f1bbd3cece0
·Axel Kohlmeyer on Apr 4 2017, 00:08.

Mar 30 2017

patch 31Mar17 for stable release
ae56b9ad8915
·Steve Plimpton on Mar 30 2017, 18:07.
Merge pull request #440 from ohenrich/user-cgdna
4466d9fb4a47
·sjplimp / GitHub on Mar 30 2017, 17:34.

Mar 29 2017

Updated README
ac1aa9edea39
·Oliver Henrich on Mar 29 2017, 12:18.
Updated lammps.book and install script
c733204a700c
·Oliver Henrich on Mar 29 2017, 09:28.
Support mixed Python use by honoring Python GIL
1544b51dcbfa
·Richard Berger on Mar 29 2017, 07:49.

Mar 28 2017

sync with SVN
4b9d0a956632
·Steve Plimpton on Mar 28 2017, 21:26.
patch 28Mar17
0637f2387518
·Steve Plimpton on Mar 28 2017, 21:12.
Merge pull request #437 from ohenrich/user-cgdna
9f6e126a2f2e
·sjplimp / GitHub on Mar 28 2017, 20:52.
Merge pull request #436 from Pakketeretet2/better_incorrect_input_handling_nh
645f56cf7021
·sjplimp / GitHub on Mar 28 2017, 20:51.
Merge pull request #434 from akohlmey/imgflags-in-library
80e5111dcabc
·sjplimp / GitHub on Mar 28 2017, 20:50.
Merge pull request #433 from akohlmey/fixes-for-stable
7e9f05b617ad
·sjplimp / GitHub on Mar 28 2017, 20:49.
Merge branch 'master' into fixes-for-stable
1d8f0c762d2c
·Axel Kohlmeyer on Mar 28 2017, 20:37.
remove executable permissions for potential files
ef6070cbdeb5
·Axel Kohlmeyer on Mar 28 2017, 20:35.
Merge branch 'master' of github.com:lammps/lammps
61f3ff1d2be2
·Steve Plimpton on Mar 28 2017, 20:35.
fix gcmc units change for chemical potential
111d350a223f
·Steve Plimpton on Mar 28 2017, 20:34.
Merge pull request #432 from Pakketeretet2/user_manifold_fix
1dfd61f532a6
·sjplimp / GitHub on Mar 28 2017, 20:33.
Removed contribution line from header files
5c1f5462e792
·Oliver Henrich on Mar 28 2017, 20:08.
Resolved merge conflict
66a6375405b6
·Oliver Henrich on Mar 28 2017, 19:58.
Update to oxDNA2
604afebf6fef
·Oliver Henrich on Mar 28 2017, 19:22.
Upgrade to oxDNA2
8afed61db1c8
·Oliver Henrich on Mar 28 2017, 19:16.
Changed the check on initial and final temperature to <= 0 for both.
ee55a981032f
·Stefan Paquay on Mar 28 2017, 17:22.
synchronize dump custom/vtk documentation with that of dump custom
f8da9a866a73
·Axel Kohlmeyer on Mar 28 2017, 17:00.
avoid segfault when calling PPPM*::memory_usage() before grid communication is…
28bdebd3c045
·Axel Kohlmeyer on Mar 28 2017, 13:50.
add some docs for the special treatment of image flags
fc51c38abb2b
·Axel Kohlmeyer on Mar 28 2017, 08:22.
add image flag packing/unpacking to library/python interface
443ea13effa4
·Axel Kohlmeyer on Mar 28 2017, 08:05.

Mar 27 2017

one more line of dead code removed
5feeb79c13f2
·Axel Kohlmeyer on Mar 27 2017, 21:16.
fix problems with references
a241b2d0f7c8
·Axel Kohlmeyer on Mar 27 2017, 21:01.
remove references to xmovie, streamline dump and viz descriptions
61e7595a94bf
·Axel Kohlmeyer on Mar 27 2017, 20:59.
update .gitignore for newly added files
da9096750e55
·Axel Kohlmeyer on Mar 27 2017, 20:30.
bugfix for library interface
87ea9ba66162
·Axel Kohlmeyer on Mar 27 2017, 20:29.
remove dead code and reduce trivial compiler warnings (clang++)
c041727e4fed
·Axel Kohlmeyer on Mar 27 2017, 20:28.
Removed diagnostics.
3feffbe1de32
·Stefan Paquay on Mar 27 2017, 19:49.
Fixed a bug with equal-style variables as manifold params.
04fd038d350b
·Stefan Paquay on Mar 27 2017, 19:46.

Mar 24 2017

24Mar17 patch sync with SVN
3dfe4505ddcb
·Steve Plimpton on Mar 24 2017, 22:17.
new CHARMM pair styles with force swithing/shifting
394e9b42b06a
·Steve Plimpton on Mar 24 2017, 20:53.
Merge pull request #431 from v0i0/fix-airebo-morse
e6fcaefe95d3
·sjplimp / GitHub on Mar 24 2017, 17:03.
Merge pull request #429 from akohlmey/updates-for-stable
f5a85d68add0
·sjplimp / GitHub on Mar 24 2017, 17:01.
Merge pull request #417 from tonnamb/add-pair-zhou
277b93cb8956
·sjplimp / GitHub on Mar 24 2017, 16:41.

Mar 23 2017

Merge branch 'master' into updates-for-stable
8820315ff96a
·Axel Kohlmeyer on Mar 23 2017, 22:57.
fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
44841f689127
·Steve Plimpton on Mar 23 2017, 22:31.

Historymasterf08e2069917d8807a7a78b5…

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History
masterf08e2069917d8807a7a78b5…