Diffusion lammps (lammps-icms) History

History
lammps-icms3b8ecd5c0634816337fc948…

Jul 22 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15349 f3b2605a-c512-4ea7…
f9a4b697a49e
·sjplimp on Jul 22 2016, 23:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15348 f3b2605a-c512-4ea7…
0f71c66b6fe5
·sjplimp on Jul 22 2016, 23:19.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15347 f3b2605a-c512-4ea7…
f7c2fdf33543
·sjplimp on Jul 22 2016, 21:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15346 f3b2605a-c512-4ea7…
137f19ba9fbb
·sjplimp on Jul 22 2016, 21:41.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2a030dea7509
·Axel Kohlmeyer on Jul 22 2016, 13:21.
give access to (current) simulation time minus offset via lammps_extract_global…
8586d1b92df9
·Axel Kohlmeyer on Jul 22 2016, 01:44.
add new API to library interface lammps_get_thermo(). include support in python…
182425df1593
·Axel Kohlmeyer on Jul 22 2016, 01:43.
give access to nbonds, nangles, ndihedral, nimpropers in Atom via…
ae7af38eacfa
·Axel Kohlmeyer on Jul 22 2016, 01:41.
correct typo
955c7862472b
·Axel Kohlmeyer on Jul 22 2016, 01:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15345 f3b2605a-c512-4ea7…
efa508d90521
·sjplimp on Jul 22 2016, 01:18.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15344 f3b2605a-c512-4ea7…
3ceaf974f8e7
·sjplimp on Jul 22 2016, 01:18.

Jul 21 2016

Fixed typo
667983a09d98
·athomps on Jul 21 2016, 23:35.
avoid memory leak in case of incorrect input
17a8bd811d09
·Axel Kohlmeyer on Jul 21 2016, 23:16.
correct test for input value
d7fa3ba7185f
·Axel Kohlmeyer on Jul 21 2016, 15:50.
guarantee initialization of local variables
4473577ae00c
·Axel Kohlmeyer on Jul 21 2016, 15:36.
make sure to provide return values in functions requiring it.
34bb34893c27
·Axel Kohlmeyer on Jul 21 2016, 15:35.
silence compiler warnings for USER-DPD "rx" code
7437674097c0
·Axel Kohlmeyer on Jul 21 2016, 03:19.

Jul 20 2016

Merge branch 'includegroup_nlocal_bugfix' of https://github.
ebc59d582d18
·Axel Kohlmeyer on Jul 20 2016, 22:26.
address issues/bugs reported by coverity scan
29c56f42254f
·Axel Kohlmeyer on Jul 20 2016, 22:26.
Fix latent half_bin_newton_ssa() bug: "includegroup && !binatomflag"
2facd47e3706
·Tim Mattox on Jul 20 2016, 19:55.
shorten >80 char comment lines
a569a871c1e0
·Axel Kohlmeyer on Jul 20 2016, 05:06.
make sure class members used in tests are always initialized
86d106600e78
·Axel Kohlmeyer on Jul 20 2016, 04:25.
big doc whitespace cleanup replace tabs with spaces and remove trailing spaces
70c4fe700473
·Axel Kohlmeyer on Jul 20 2016, 04:25.
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
0365e1eef244
·Axel Kohlmeyer on Jul 20 2016, 01:43.
some python3 porting of pizza.py code
2b8a3a076ad9
·Axel Kohlmeyer on Jul 20 2016, 00:06.

Jul 19 2016

start porting some LAMMPS python module examples to python3 with compatibility…
21ea3ccfb76d
·Axel Kohlmeyer on Jul 19 2016, 22:59.
make python library tests python3 compatible
ec9c9a235a2b
·Axel Kohlmeyer on Jul 19 2016, 17:35.
silence unused variable warnings
b785f85c75bd
·Axel Kohlmeyer on Jul 19 2016, 12:38.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
93497b4cd535
·Axel Kohlmeyer on Jul 19 2016, 12:26.
make destructor and close() function in PyLammps() class safe against…
fe5554735b3d
·Axel Kohlmeyer on Jul 19 2016, 05:16.
make IPyLammps() class compatible with lammps() and PyLammps() arguments
9a76df95c3da
·Axel Kohlmeyer on Jul 19 2016, 05:15.
accept PyLammps() and lammps() objects for ptr argument and initialize as needed
899c5401ab42
·Axel Kohlmeyer on Jul 19 2016, 05:14.
add type checking to 'ptr' argument for lammps() class constructor. raise…
0aebb2eabea6
·Axel Kohlmeyer on Jul 19 2016, 05:12.
support destructor and close(), version(), command() and file() methods from…
4ac8af8bea5c
·Axel Kohlmeyer on Jul 19 2016, 03:17.
make PyLammps() constructor take the same arguments as lammps() and forward…
fcd4d7ceb709
·Axel Kohlmeyer on Jul 19 2016, 03:15.
derive class lammps from object to follow the usual python conventions
052de8440f4a
·Axel Kohlmeyer on Jul 19 2016, 03:13.
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
3bc129644654
·Axel Kohlmeyer on Jul 19 2016, 01:01.
allow to specify a custom python interpreter with make PYTHON=<python…
b83f51fce5ff
·Axel Kohlmeyer on Jul 19 2016, 00:48.
Merge branch 'improved_python_interface' of https://github.com/rbberger/lammps…
b83e4c82ec36
·Axel Kohlmeyer on Jul 19 2016, 00:25.
Updated iPython notebooks (Py2 and Py3 compatible)
763f72fa3937
·Richard Berger on Jul 19 2016, 00:23.
Better Python 2 support and simpler construction
abad5dfe3cbc
·Richard Berger on Jul 19 2016, 00:21.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15342 f3b2605a-c512-4ea7…
64516e43146b
·sjplimp on Jul 19 2016, 00:08.

Jul 18 2016

Merge branch 'improved_python_interface' of https://github.com/rbberger/lammps…
f33447dad502
·Axel Kohlmeyer on Jul 18 2016, 22:08.
Updated README in python folder
a394d1b4362e
·Richard Berger on Jul 18 2016, 22:03.
fully restore steve's python formatting style
ffab7ebba579
·Axel Kohlmeyer on Jul 18 2016, 20:32.
Merge branch 'improved_python_interface' of https://github.com/rbberger/lammps…
1dcf6eb192f2
·Axel Kohlmeyer on Jul 18 2016, 20:21.
Merge remote-tracking branch 'upstream/lammps-icms' into…
10d27f75e375
·Richard Berger on Jul 18 2016, 20:00.
Revert to 2 spaces for Steve
45204726d881
·Richard Berger on Jul 18 2016, 19:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15341 f3b2605a-c512-4ea7…
1e3b96c48650
·sjplimp on Jul 18 2016, 19:02.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15340 f3b2605a-c512-4ea7…
6e2a74eaf974
·sjplimp on Jul 18 2016, 18:59.

Jul 17 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
5519b38bd9ba
·Axel Kohlmeyer on Jul 17 2016, 12:20.
explain workaround for replicate restrictions with fixes
a360b605f087
·Axel Kohlmeyer on Jul 17 2016, 02:12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15339 f3b2605a-c512-4ea7…
0ec028d9f26f
·sjplimp on Jul 17 2016, 00:35.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15338 f3b2605a-c512-4ea7…
778ae37e6e53
·sjplimp on Jul 17 2016, 00:27.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15337 f3b2605a-c512-4ea7…
1111c8ba93c9
·sjplimp on Jul 17 2016, 00:19.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15336 f3b2605a-c512-4ea7…
a6f62209af65
·sjplimp on Jul 17 2016, 00:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15335 f3b2605a-c512-4ea7…
89b839056c0e
·sjplimp on Jul 17 2016, 00:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15334 f3b2605a-c512-4ea7…
596d6840a5eb
·sjplimp on Jul 17 2016, 00:14.

Jul 16 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15333 f3b2605a-c512-4ea7…
a5b6dbea786f
·sjplimp on Jul 16 2016, 22:00.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1c084bc4e517
·Axel Kohlmeyer on Jul 16 2016, 13:08.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15331 f3b2605a-c512-4ea7…
d53616b6c837
·sjplimp on Jul 16 2016, 01:18.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15330 f3b2605a-c512-4ea7…
4bf96ac144ec
·sjplimp on Jul 16 2016, 01:17.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15329 f3b2605a-c512-4ea7…
ea3984356441
·sjplimp on Jul 16 2016, 01:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15328 f3b2605a-c512-4ea7…
472fe29a8997
·sjplimp on Jul 16 2016, 01:12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15327 f3b2605a-c512-4ea7…
e6dc896b4979
·sjplimp on Jul 16 2016, 01:02.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15326 f3b2605a-c512-4ea7…
80fce623ec65
·sjplimp on Jul 16 2016, 00:59.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15325 f3b2605a-c512-4ea7…
a47e457ab0c1
·sjplimp on Jul 16 2016, 00:49.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15324 f3b2605a-c512-4ea7…
a2782baa64a7
·sjplimp on Jul 16 2016, 00:47.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15323 f3b2605a-c512-4ea7…
2705ddcaab9c
·sjplimp on Jul 16 2016, 00:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15322 f3b2605a-c512-4ea7…
638b0db5359e
·sjplimp on Jul 16 2016, 00:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15321 f3b2605a-c512-4ea7…
8a4dc62d2c15
·sjplimp on Jul 16 2016, 00:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15320 f3b2605a-c512-4ea7…
c79a24c7ef7a
·sjplimp on Jul 16 2016, 00:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15319 f3b2605a-c512-4ea7…
12f3178e868d
·sjplimp on Jul 16 2016, 00:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15318 f3b2605a-c512-4ea7…
eb78022b5a1a
·sjplimp on Jul 16 2016, 00:35.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15317 f3b2605a-c512-4ea7…
10bbb289435b
·sjplimp on Jul 16 2016, 00:33.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15316 f3b2605a-c512-4ea7…
1587bdf2f1b2
·sjplimp on Jul 16 2016, 00:26.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15315 f3b2605a-c512-4ea7…
05398a68637a
·sjplimp on Jul 16 2016, 00:25.

Jul 15 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15314 f3b2605a-c512-4ea7…
d32f1ea4c0df
·sjplimp on Jul 15 2016, 18:37.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
e85587d25eca
·Axel Kohlmeyer on Jul 15 2016, 12:17.
Merge branch 'lammps-icms' of bitbucket.org:akohlmey/lammps-icms into lammps…
6925bfb2d4c9
·Axel Kohlmeyer on Jul 15 2016, 01:39.

Jul 14 2016

Merge branch 'improved_python_interface' of https://github.com/rbberger/lammps…
3e5474d91374
·Axel Kohlmeyer on Jul 14 2016, 23:55.
Updated ipython examples
7bc6d1cfd253
·Richard Berger on Jul 14 2016, 23:50.
Rename wrappers to PyLammps and IPyLammps
b232cc29dff7
·Richard Berger on Jul 14 2016, 23:49.
Add import for Py2 and Py3 compatibility
ed555b86ddf0
·Richard Berger on Jul 14 2016, 23:49.
Merge branch 'pure_locals_plus_ndxAIR_ssa' of https://github.
85599812c491
·Axel Kohlmeyer on Jul 14 2016, 23:03.
USER-DPD: Process each AIR in the SSA without scanning the NeighList. Sorts…
fbf361e478ce
·Tim Mattox on Jul 14 2016, 22:50.
Save build time since only non-pure locals can have ghost neighbors.
691cb955068b
·Tim Mattox on Jul 14 2016, 22:50.
USER-DPD: Track pure locals as AIR #0, and non-pure locals as AIR #1 Non-pure…
f17037c61079
·Tim Mattox on Jul 14 2016, 22:50.
change python module formatting according to python guidelines and fix a couple…
ced05989ca34
·Axel Kohlmeyer on Jul 14 2016, 22:42.
adapt info output for easier parsing
b59911779f14
·Axel Kohlmeyer on Jul 14 2016, 22:17.
Merge branch 'improved_python_interface' of https://github.com/rbberger/lammps…
e761d1281157
·Axel Kohlmeyer on Jul 14 2016, 22:09.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15313 f3b2605a-c512-4ea7…
d326e8a767d6
·sjplimp on Jul 14 2016, 21:44.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15312 f3b2605a-c512-4ea7…
b399e2e496d4
·sjplimp on Jul 14 2016, 21:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15311 f3b2605a-c512-4ea7…
7d2809dd09b5
·sjplimp on Jul 14 2016, 21:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15310 f3b2605a-c512-4ea7…
4e76c2da5338
·sjplimp on Jul 14 2016, 21:42.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15309 f3b2605a-c512-4ea7…
2f09c2755ae1
·sjplimp on Jul 14 2016, 21:42.
add support for gaussian distributed particle insertion
2f04cd2bc5d6
·Axel Kohlmeyer on Jul 14 2016, 21:16.
Add bonds, angles, dihedrals and impropers information to Python wrapper
85d7e571e310
·Richard Berger on Jul 14 2016, 20:57.
allow floating point numbers for compute_modify extra
ae2194afb0b5
·Axel Kohlmeyer on Jul 14 2016, 20:39.
Merge remote-tracking branch 'upstream/lammps-icms' into…
81879899299d
·Richard Berger on Jul 14 2016, 17:58.