Diffusion lammps (master) History

History
master2f71245d827769f7d11afc0…

May 4 2017

Removed extra "helper" functions.
2f71245d8277
·DallasTrinkle on May 4 2017, 20:00.
Starting to refactor in preparation to contruct OMP version.
480727815a89
·DallasTrinkle on May 4 2017, 18:27.
Fix system header #include style.
45187a0fc77e
·DallasTrinkle on May 4 2017, 18:05.

May 3 2017

Cleaned up atom->x and atom->f deferences.
7409c6d78132
·DallasTrinkle on May 3 2017, 23:56.
Cleanup: two space indent + no trailing spaces on lines.
11cb0212b7fa
·DallasTrinkle on May 3 2017, 23:49.

May 2 2017

Fix to communication for mpi. Tested, and now working correctly with MPI.
50c7234f2690
·DallasTrinkle on May 2 2017, 16:43.
Fixed neighbor list building that caused error in parallel runs with…
f58fc9488f89
·DallasTrinkle on May 2 2017, 04:56.
Fix for seg fault.
408cc198854c
·DallasTrinkle on May 2 2017, 03:36.
Another fix for seg fault in parallel allocation.
c76d27373ecd
·DallasTrinkle on May 2 2017, 03:33.

May 1 2017

Small error in elements allocation causing seg. fault for parallel runs; fixed.
fb08dc09f3b3
·DallasTrinkle on May 1 2017, 20:38.

Apr 29 2017

Updated version of equations, documentation.
8bddf105bf7a
·DallasTrinkle on Apr 29 2017, 03:22.

Apr 28 2017

Cleanup on equations; JPG to be constructed.
31446e35b9b4
·DallasTrinkle on Apr 28 2017, 22:31.
Updates to pair/meam/spline documentation.
9bdc43bb66ee
·DallasTrinkle on Apr 28 2017, 22:15.
Updates to documentation: equation.
a0b61d17b56a
·DallasTrinkle on Apr 28 2017, 22:08.
Cleanup on pair_meam_spline.cpp
8cc844136709
·DallasTrinkle on Apr 28 2017, 21:53.
Addition of potential, code modifications to incorporate multicomponent spline…
7d9670bc6c48
·DallasTrinkle on Apr 28 2017, 21:48.

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.

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.
remove one more reference to xmovie
2cdcd6d63045
·Axel Kohlmeyer on Mar 23 2017, 21:03.
re-arranged functions to make it easier to compare with non-threaded. port…
47cade2bcff2
·Axel Kohlmeyer on Mar 23 2017, 20:19.
whitespace cleanup
a72efbea3699
·Axel Kohlmeyer on Mar 23 2017, 20:18.
apply airebo/m bugfix also to USER-OMP version
5c9892c083dd
·Axel Kohlmeyer on Mar 23 2017, 19:14.
Merge branch 'fix-airebo-morse' of https://github.com/v0i0/lammps into pull-431
9ecc5c8cf7aa
·Axel Kohlmeyer on Mar 23 2017, 19:12.
And getting it right...
47cebb0d2339
·Markus Hoehnerbach on Mar 23 2017, 17:43.
Fix airebo/morse
f127e428ccca
·Markus Hoehnerbach on Mar 23 2017, 17:37.
include citation for reference paper into pair style momb
568b67eee9cb
·Axel Kohlmeyer on Mar 23 2017, 17:00.
make pair style momb example follow LAMMPS conventions more closely
865b41e2014e
·Axel Kohlmeyer on Mar 23 2017, 16:50.
rename a couple more references to pair style zhou into momb
b88a7496808b
·Axel Kohlmeyer on Mar 23 2017, 16:38.
add example log file generated from 17Nov16 version of lammps, make minimize…
02e65900e6ef
·Tonnam Balankura on Mar 23 2017, 16:03.
change zhou to momb in src/USER-MISC/README
343c9eda82d3
·Tonnam Balankura on Mar 23 2017, 15:24.
rename pair_zhou to pair_momb in src and change class name from PairZhou to…
df8dbec67653
·Tonnam Balankura on Mar 23 2017, 15:22.
rename zhou to momb in examples
1075be7eca96
·Tonnam Balankura on Mar 23 2017, 15:18.
change name zhou to momb in docs, fix grammar
6d395ec511b3
·Tonnam Balankura on Mar 23 2017, 15:08.

Mar 22 2017

edit description and add related commands and default
bf560e78f348
·Tonnam Balankura on Mar 22 2017, 21:56.
Add names Tonnam and Ya to README
daae76c46505
·Tonnam Balankura on Mar 22 2017, 20:59.
Add Tonnam and Ya names
1ea9a14121ca
·Tonnam Balankura on Mar 22 2017, 20:55.
Revert "Cleanup of a few more references to obsoleted and removed tools like…
1db5834b99d0
·Axel Kohlmeyer on Mar 22 2017, 20:12.
Revert "correct inconsistent anchors"
3070b043be1b
·Axel Kohlmeyer on Mar 22 2017, 20:12.

Historymaster2f71245d827769f7d11afc0…

May 4 2017

May 3 2017

May 2 2017

May 1 2017

Apr 29 2017

Apr 28 2017

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Apr 12 2017

Apr 11 2017

Apr 10 2017

Apr 7 2017

Apr 6 2017

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Apr 4 2017

Mar 30 2017

Mar 29 2017

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Mar 22 2017

History
master2f71245d827769f7d11afc0…