Diffusion lammps (master) History

History
master10034ce336d057363b3bac4…

Sep 20 2016

port support for scale[] factor with fix adapt to OPT and USER-OMP
10034ce336d0
·Axel Kohlmeyer on Sep 20 2016, 22:46.
we should scale energies as well as forces
281ace327fb1
·Axel Kohlmeyer on Sep 20 2016, 22:46.
allow to override PairEAM::extract()
c6ee5065ed20
·Axel Kohlmeyer on Sep 20 2016, 22:45.
disable use of fix adapt with EAM for GPU+KOKKOS and CDEAM
3a73a1476e2b
·Axel Kohlmeyer on Sep 20 2016, 21:06.
fix ti/spring for eam/allow and eam/fs
5c37fccf49c2
·Steve Plimpton on Sep 20 2016, 20:10.
new fix ti/spring command, remove fix ti/rs
b9b044e180df
·Steve Plimpton on Sep 20 2016, 18:44.
Merge pull request #39 from akohlmey/small-bugfixes
7dc8746f9ec2
·sjplimp / GitHub on Sep 20 2016, 16:51.
Merge pull request #38 from akohlmey/consolidate-pycache
5d89493a1012
·sjplimp / GitHub on Sep 20 2016, 16:49.
remove debug code
7bb880f0a843
·Axel Kohlmeyer on Sep 20 2016, 15:06.
demote OMP_NUM_THREAD "warning" to "message" in the hope to be less confusing…
849ff25d9206
·Axel Kohlmeyer on Sep 20 2016, 14:57.
fix argument indexing bug in fix ave/atom
faa0b401aa91
·Axel Kohlmeyer on Sep 20 2016, 05:24.

Sep 17 2016

consolidate ignoring python bytecompiled cache files
aa9fe38c5c97
·Axel Kohlmeyer on Sep 17 2016, 15:50.

Sep 16 2016

Merge pull request #36 from akohlmey/small_bugfixes_and_cleanups
d17421eb7c2e
·sjplimp / GitHub on Sep 16 2016, 21:19.
Merge pull request #35 from akohlmey/lj_sf_dipole_sf_correction
60dfdbc06302
·sjplimp / GitHub on Sep 16 2016, 21:19.
Merge pull request #34 from rbberger/make_py_fixes
e4bd63759b96
·sjplimp / GitHub on Sep 16 2016, 21:19.
Merge pull request #33 from rbberger/pylammps_additions
ca558f6712fe
·sjplimp / GitHub on Sep 16 2016, 21:18.
comm tiled bug fix
abf05eed6171
·Steve Plimpton on Sep 16 2016, 18:31.
Merge pull request #31 from akohlmey/doc-cleanups-and-updates
72ce8ff89f56
·sjplimp / GitHub on Sep 16 2016, 18:05.
colvars bugfix. updates colvars library to version 2016-09-14
9637a5b5306f
·Axel Kohlmeyer on Sep 16 2016, 01:44.

Sep 15 2016

reduce global name space pollution in pair style meam
4149413057ec
·Axel Kohlmeyer on Sep 15 2016, 22:32.
make certain, that -log() doesn't overflow and assign a suitable maximum number…
400ef87c0537
·Axel Kohlmeyer on Sep 15 2016, 20:55.
corrections for pair style lj/sf/dipole/sf and its /omp variant
e9e9790d6e4a
·Axel Kohlmeyer on Sep 15 2016, 15:30.
Add exceptions setting to help message of Make.py
319b1607525d
·Richard Berger on Sep 15 2016, 01:26.
Added exceptions flag to Make.py
cddc1dbb11fd
·Richard Berger on Sep 15 2016, 01:21.
Merge branch 'integration' into doc-cleanups-and-updates
2831f50790cc
·Axel Kohlmeyer on Sep 15 2016, 01:02.
Fix bug introduced into Make.py by latest changes
62bf307d3cc6
·Richard Berger on Sep 15 2016, 00:15.

Sep 14 2016

Update ipython example to show interface usage
5cdc48dd0c24
·Richard Berger on Sep 14 2016, 22:26.
Make thermo output accessable through PyLammps
0ec8fa02e09e
·Richard Berger on Sep 14 2016, 22:14.
Merge branch 'doc' into integration
2fb666dc6999
·Steve Plimpton on Sep 14 2016, 21:32.
Allow writing input script from Python session
6e3705f3809d
·Richard Berger on Sep 14 2016, 20:24.
resolved conflicts
2f298951cff2
·Steve Plimpton on Sep 14 2016, 18:22.
HTML update
717e719b8300
·Steve Plimpton on Sep 14 2016, 17:35.
regenerate html files one more time
523c70e0bedc
·Axel Kohlmeyer on Sep 14 2016, 16:01.
fix an inconsistency and a typo
77e0a848774b
·Axel Kohlmeyer on Sep 14 2016, 15:59.
regenerate html files from scratch after merging from upstream and including…
9779911cea34
·Axel Kohlmeyer on Sep 14 2016, 15:54.
Merge branch 'integration' into doc-cleanups-and-updates
1ad15b8711a4
·Axel Kohlmeyer on Sep 14 2016, 15:48.
Merge pull request #32 from rbberger/doc-cleanups-and-updates
7025a3f5d179
·Axel Kohlmeyer / GitHub on Sep 14 2016, 15:46.
Updated HTML after latest tool changes and corrections
df304f8ca196
·Richard Berger on Sep 14 2016, 02:22.
Fix bug introduced in latest changes
3c88fa1436ff
·Richard Berger on Sep 14 2016, 02:18.
Fix error in Manual.txt
b7ddc860c7f5
·Richard Berger on Sep 14 2016, 02:00.
Raise exception and output error if ulb,ule and olb,ole are unbalanced
c61d5a1a2959
·Richard Berger on Sep 14 2016, 01:53.
Merge branch 'integration' of github.com:akohlmey/lammps into integration
10b4411d5b8f
·Steve Plimpton on Sep 14 2016, 01:22.
doc updates
c744b23c4c04
·Steve Plimpton on Sep 14 2016, 01:15.
Merge pull request #27 from akohlmey/small-bugfixes
a69e059be324
·sjplimp / GitHub on Sep 14 2016, 01:11.
Merge pull request #26 from rbberger/is_available_feature
dbc548dd8810
·sjplimp / GitHub on Sep 14 2016, 01:10.
Update unit tests to reflect new behavior
1dc19eceb2d7
·Richard Berger on Sep 14 2016, 01:03.
Add indentation to multi-paragraph entries
ae6b540d3cca
·Richard Berger on Sep 14 2016, 01:03.
added options to compute bond/local
25e518a4f40b
·Steve Plimpton on Sep 14 2016, 01:03.

Sep 13 2016

clean-up of example files
fe2fca4e9b3b
·Steve Plimpton on Sep 13 2016, 22:58.
pair vashishta/table
ed52f9ea5e39
·Steve Plimpton on Sep 13 2016, 22:54.
final version of pair vashishta/table
944289b018a7
·Steve Plimpton on Sep 13 2016, 22:45.
flag 'allocated' must be initialized in constructor
80c5b01bfcd6
·Axel Kohlmeyer on Sep 13 2016, 20:33.
Merge branch 'small-bugfixes' of github.com:akohlmey/lammps into small-bugfixes
51e4a568c9b1
·Axel Kohlmeyer on Sep 13 2016, 20:32.
Remove references to former empty file
300d1ef52e23
·Richard Berger on Sep 13 2016, 20:17.
remove empty file
633840c87672
·Richard Berger on Sep 13 2016, 19:46.
Created more complete TOC and indices
c44228b0ccec
·Richard Berger on Sep 13 2016, 19:40.
Filter out more header numbers
90f6395ddc58
·Richard Berger on Sep 13 2016, 19:31.
fix qeq Kokkos bug fix by Stan
a8081d450728
·Steve Plimpton on Sep 13 2016, 18:54.
ignore Makefile.lammps in lib tree
14bed44743d6
·Axel Kohlmeyer on Sep 13 2016, 15:36.
ignore *.mod generated by fortran compilers
18cacb8e1dab
·Axel Kohlmeyer on Sep 13 2016, 15:36.
Escape pipe characters
546582ea0251
·Richard Berger on Sep 13 2016, 05:18.
making a few more in-page links unique. some more small corrections and clenups
b76a42d3e0a6
·Axel Kohlmeyer on Sep 13 2016, 01:57.

Sep 12 2016

more doc formatting issues triggering errors/warnings in sphinx
54d5a14fe3d6
·Axel Kohlmeyer on Sep 12 2016, 20:48.
some more smaller doc file cleanups. almost there...
f6efde373083
·Axel Kohlmeyer on Sep 12 2016, 19:37.
more typesetting corrections in docs indicated by sphinx warnings
4c399fc55339
·Axel Kohlmeyer on Sep 12 2016, 18:23.
correct various formatting issues flagged by sphinx
328b7abeaa49
·Axel Kohlmeyer on Sep 12 2016, 05:24.
correct references to Howto subsections
c3de3c142f95
·Axel Kohlmeyer on Sep 12 2016, 05:01.
avoid bad typesetting of include images
80f94c7d0253
·Axel Kohlmeyer on Sep 12 2016, 02:09.
updates in "Getting Started" for running on Windows.
e11bfcf11706
·Axel Kohlmeyer on Sep 12 2016, 02:09.
update html files with recent changes
be1cf40f2be5
·Axel Kohlmeyer on Sep 12 2016, 01:34.
correct and improve typesetting for various sub-sub-subsections in "Getting…
555a02786ddd
·Axel Kohlmeyer on Sep 12 2016, 01:28.
update description of Windows support in "Getting started" Section
cf6f504977cb
·Axel Kohlmeyer on Sep 12 2016, 01:07.
correct and improve links to PyMol and MATLAB
b698f389bc6f
·Axel Kohlmeyer on Sep 12 2016, 00:46.

Sep 11 2016

update html file updated boundary.txt file
e53862ca4a23
·Axel Kohlmeyer on Sep 11 2016, 20:55.
document how using shrink-wrap boundaries can cause lost atoms in parallel
a64eb330e3a2
·Axel Kohlmeyer on Sep 11 2016, 20:48.
regenerate html pages with the updated content from the corrections
e96a8a46772c
·Axel Kohlmeyer on Sep 11 2016, 03:15.
correct section link descriptions
f8d5488409e3
·Axel Kohlmeyer on Sep 11 2016, 03:03.
Give credit to Richard for being the lammps.org and senior jenkins wrangler
4d298ccf2fff
·Axel Kohlmeyer on Sep 11 2016, 02:18.
place ellipses in square brackets to avoid sphinx choking on them
cb3044091ca7
·Axel Kohlmeyer on Sep 11 2016, 02:05.

Sep 9 2016

update docs for lj/sf/dipole/sf
d70e051ecd7f
·Axel Kohlmeyer on Sep 9 2016, 16:00.
restore c++ marker in header comment
37833b537b9b
·Axel Kohlmeyer on Sep 9 2016, 15:43.
simplify phonon code some more
5fcbfa824820
·Axel Kohlmeyer on Sep 9 2016, 15:40.
simplify code
c437195928a0
·Axel Kohlmeyer on Sep 9 2016, 15:40.
import updated pair lj/sf/dipole/sf files from sam genheden
8b1ef1c686cb
·Axel Kohlmeyer on Sep 9 2016, 15:37.
fix typo in comments
c3e8cb2f30c5
·Axel Kohlmeyer on Sep 9 2016, 15:34.
update error message to be consistent with other styles
365707704cf8
·Axel Kohlmeyer on Sep 9 2016, 15:19.
require an atom map for compute voronoi/atom occupation
16323ba391ea
·Axel Kohlmeyer on Sep 9 2016, 13:39.
Add updated HTML documentation about new is_available feature category
e27869daf684
·Richard Berger on Sep 9 2016, 11:56.
Add documentation about new is_available feature category
dc0c0ab214d3
·Richard Berger on Sep 9 2016, 11:55.
Add feature category to is_available function
4b22443b25d2
·Richard Berger on Sep 9 2016, 11:09.

Sep 8 2016

update html file
956af8cebb2c
·Axel Kohlmeyer on Sep 8 2016, 23:41.
Merge remote-tracking branch 'lammps-rw/integration' into vashishta-tabulation
5c927ca8398e
·Axel Kohlmeyer on Sep 8 2016, 23:22.
implement vashishta/table/omp in USER-OMP
4bb42be3cc09
·Axel Kohlmeyer on Sep 8 2016, 23:22.
update vashishta pair style example
7de51430504e
·Axel Kohlmeyer on Sep 8 2016, 23:21.
update documentation for vashishta pair style
71eed1d612ab
·Axel Kohlmeyer on Sep 8 2016, 23:20.
Merge branch 'small' into integration
dd34feb2bdc6
·Steve Plimpton on Sep 8 2016, 22:35.
Merge branch 'small-bugfixes' of https://github.com/akohlmey/lammps into small
2524c5b52654
·Steve Plimpton on Sep 8 2016, 22:31.
Merge remote-tracking branch 'lammps-rw/integration' into vashishta-tabulation
fe581e8ced13
·Axel Kohlmeyer on Sep 8 2016, 22:21.
Merge pull request #24 from rbberger/info_command_styles
b866e0663b9f
·sjplimp / GitHub on Sep 8 2016, 22:16.
Merge pull request #23 from akohlmey/doc-corrections-and-updates
5d0da95a0b6d
·sjplimp / GitHub on Sep 8 2016, 22:15.

Historymaster10034ce336d057363b3bac4…

Sep 20 2016

Sep 17 2016

Sep 16 2016

Sep 15 2016

Sep 14 2016

Sep 13 2016

Sep 12 2016

Sep 11 2016

Sep 9 2016

Sep 8 2016

History
master10034ce336d057363b3bac4…