Diffusion lammps (master) History

lammps/src
master030df745bc57c829a6f0679…

Sep 8 2016

Use factory for dump style creation
fd2b88642278
·Richard Berger on Sep 8 2016, 15:38.
Use factory for minimize style creation
9952d8a210fc
·Richard Berger on Sep 8 2016, 15:38.
Use factory for integrate style creation
85c132943ed5
·Richard Berger on Sep 8 2016, 15:38.
Add missing delete in destructor
55260ad53e5b
·Richard Berger on Sep 8 2016, 15:32.
Use factory for AtomVec style creation
a1e5fc0fca8f
·Richard Berger on Sep 8 2016, 15:32.
Cleanup force.h after refactoring
88e10b401d5e
·Richard Berger on Sep 8 2016, 15:32.
Use factory for kspace style creation
1d03913aa307
·Richard Berger on Sep 8 2016, 15:32.
Use factory for improper style creation
0745a9f33f41
·Richard Berger on Sep 8 2016, 15:32.
Use factory for dihedral style creation
906c50223af6
·Richard Berger on Sep 8 2016, 15:32.
Use factory for angle style creation
35bdeb63e266
·Richard Berger on Sep 8 2016, 15:32.
Use factory for bond style creation
69c58ef0d5df
·Richard Berger on Sep 8 2016, 15:32.
Use pair_map to list pair styles
95ee6440add0
·Richard Berger on Sep 8 2016, 15:32.
Use compute_map and fix_map to list compute and fix styles
00b08bb5e1fe
·Richard Berger on Sep 8 2016, 15:32.
Use command_map to list command styles
e483cb9ef977
·Richard Berger on Sep 8 2016, 15:32.
Add styles output to info command
06e3a11c2dd5
·Richard Berger on Sep 8 2016, 15:32.

Sep 7 2016

undo changes to vashishita/omp
7e8440cbab58
·Steve Plimpton on Sep 7 2016, 20:02.
created vashishta/table variant
43b05a60c70e
·Steve Plimpton on Sep 7 2016, 19:56.
replace backquote with regular quote and `` + '' with double quote.
44ce6fac4b91
·Axel Kohlmeyer on Sep 7 2016, 14:29.
update colvars to version 2016-08-10
3b476d914f5e
·Axel Kohlmeyer on Sep 7 2016, 03:27.
update with correct error description. sync with manual.
f56c41eec047
·Axel Kohlmeyer on Sep 7 2016, 03:21.
Merge branch 'integration' into small-bugfixes
91381525638c
·Axel Kohlmeyer on Sep 7 2016, 02:17.
sync with 7Sep16 patch
0252347d43c5
·Steve Plimpton on Sep 7 2016, 01:00.

Sep 6 2016

harden fix shear/history against use-after-delete and from incorrect use of…
4314299be910
·Axel Kohlmeyer on Sep 6 2016, 20:50.
add pppm/kk and fix reax/c issues
3bb3c1a45c81
·Steve Plimpton on Sep 6 2016, 18:46.

Sep 1 2016

Merge branch 'integration' into weighted-balancing
0f7873c0b8d2
·Axel Kohlmeyer on Sep 1 2016, 14:26.
Merge branch 'integration' into vashishta-tabulation
b12ad2cecf64
·Axel Kohlmeyer on Sep 1 2016, 14:25.
Merge branch 'core/cpp_exceptions' of https://github.com/rbberger/lammps into…
639ab0fd3e37
·Steve Plimpton on Sep 1 2016, 00:11.

Aug 31 2016

sync with SVN
7c01ef57eeb0
·Steve Plimpton on Aug 31 2016, 23:17.
Merge pull request #3 from akohlmey/fix-flow-gauss
0316bb579be8
·sjplimp / GitHub on Aug 31 2016, 23:03.
Merge remote-tracking branch 'lammps-rw/integration' into weighted-balancing
eac721772089
·Axel Kohlmeyer on Aug 31 2016, 22:34.
reintroduce pointer nullification for fix balance
93401a83c6e0
·Axel Kohlmeyer on Aug 31 2016, 21:58.
Merge branch 'small' into integration
4051aedf2c78
·Steve Plimpton on Aug 31 2016, 21:58.
Merge branch 'integration' into weighted-balancing
82859c4e2573
·Axel Kohlmeyer on Aug 31 2016, 21:57.
sync with SVN
ec8b9e21dbb4
·Steve Plimpton on Aug 31 2016, 21:28.
Merge branch 'integration' into weighted-balancing
10edfa297bbc
·Axel Kohlmeyer on Aug 31 2016, 12:42.

Aug 30 2016

remove vector/array class members shadowing the base class
a2ea263652c6
·Axel Kohlmeyer on Aug 30 2016, 13:04.
null-ing of pointers and a couple select integers for fix ave/chunk
021ade199a31
·Axel Kohlmeyer on Aug 30 2016, 12:41.
individual computes do not need to set vector/array to NULL. reordering fixes…
b7749ab21285
·Axel Kohlmeyer on Aug 30 2016, 12:41.
Use MPI_Allreduce values instead of each processor's values
554ac7dd12b6
·Efrem Braun / Axel Kohlmeyer on Aug 30 2016, 12:38.
Merge branch 'integration' into small-bugfixes
ef86d1172963
·Axel Kohlmeyer on Aug 30 2016, 12:29.

Aug 29 2016

use correct order when initializing arrays
1c1c9c310146
·Axel Kohlmeyer on Aug 29 2016, 04:23.
Fixed initialization of arrays in computes/fixes in MC package
48ba812f0ada
·Anders Hafreager / Axel Kohlmeyer on Aug 29 2016, 04:23.
Fixed initialization of arrays in computes/fixes in MANYBODY package
f9a21ae65496
·Anders Hafreager / Axel Kohlmeyer on Aug 29 2016, 04:23.
Fixed initialization of arrays in fixes
d6b9d0b9b6cd
·Anders Hafreager / Axel Kohlmeyer on Aug 29 2016, 04:23.
Fixed initialization of arrays in fixes
36e085e393eb
·Anders Hafreager / Axel Kohlmeyer on Aug 29 2016, 04:23.
Fixed initialization of arrays in fixes
425142ba2e73
·Anders Hafreager / Axel Kohlmeyer on Aug 29 2016, 04:23.
Fixed initialization of arrays in fixes
07eb1d443b27
·Anders Hafreager / Axel Kohlmeyer on Aug 29 2016, 04:23.
Fixed initialization of arrays in fixes
265cc14125e4
·Anders Hafreager / Axel Kohlmeyer on Aug 29 2016, 04:23.
Fixed initialization of arrays in fixes
fd05a1325ee1
·Anders Hafreager / Axel Kohlmeyer on Aug 29 2016, 04:23.
Fixed initialization of arrays in fixes
b5a562788bfa
·Anders Hafreager / Axel Kohlmeyer on Aug 29 2016, 04:23.
Fixed initialization of arrays in fixes
2c7241bfe282
·Anders Hafreager / Axel Kohlmeyer on Aug 29 2016, 04:23.
Fixed initialization of arrays in fixes
ee2f6ded2990
·Anders Hafreager / Axel Kohlmeyer on Aug 29 2016, 04:23.
Fixed initialization of arrays in fixes
db077ef186c2
·Anders Hafreager / Axel Kohlmeyer on Aug 29 2016, 04:23.

Aug 28 2016

fix off-by one bug when looking for bonds.
fc5db8a737be
·Axel Kohlmeyer on Aug 28 2016, 20:20.
Merge branch 'integration' into small-bugfixes
f8d6b979ec1a
·Axel Kohlmeyer on Aug 28 2016, 20:16.
Merge branch 'integration' into fix-flow-gauss
4e03df2d197b
·Axel Kohlmeyer on Aug 28 2016, 12:55.
incorporate bugfix and cleanup from lammps-icms and upstream
e1045851c035
·Axel Kohlmeyer on Aug 28 2016, 12:52.
optimize twobody term by passing a const reference instead of a pointer
490b3402a786
·Axel Kohlmeyer on Aug 28 2016, 05:05.
updated and slightly refactored tabulation for vashishta pair style
ebce76c7f063
·Axel Kohlmeyer on Aug 28 2016, 05:05.
Added curly brackets and spaces for better code readability
bf59c976f853
·Anders Hafreager / Axel Kohlmeyer on Aug 28 2016, 05:05.
Fixed so tabulated pair_vashishta uses same pair_modify command style as other…
06cc38e16cfd
·Anders Hafreager / Axel Kohlmeyer on Aug 28 2016, 05:05.
Remembering to clean up memory with new arrays in vashishta.
10ec14f0fddf
·Anders Hafreager / Axel Kohlmeyer on Aug 28 2016, 05:05.
Added 3-body neighbor list building for faster short range 3 body forces.
82d9f5f5e635
·Anders Hafreager / Axel Kohlmeyer on Aug 28 2016, 05:05.
Added tabulated version of vashishta potential
944ebdcf44e9
·Anders Hafreager / Axel Kohlmeyer on Aug 28 2016, 05:05.
Merge pull request #5 from akohlmey/initialize-pointers
0192d2e35969
·sjplimp / GitHub on Aug 28 2016, 01:14.
sync with SVN
3a1397dc7c36
·Steve Plimpton on Aug 28 2016, 01:11.
Merge pull request #11 from akohlmey/python3-for-make-py
ef69bf8695f3
·sjplimp / GitHub on Aug 28 2016, 01:01.
Merge pull request #12 from akohlmey/shell-script-paranoia
6a4633af0a1e
·sjplimp / GitHub on Aug 28 2016, 00:59.
new fix flow/gauss command
c80dad002883
·Steve Plimpton on Aug 28 2016, 00:25.

Aug 27 2016

enforce C or POSIX locale in all shell scripts and turn of enforced global grep…
c570bf26e0d8
·Axel Kohlmeyer on Aug 27 2016, 07:57.

Aug 26 2016

need to ignore src/Make.py.last as well
742c853775bb
·Axel Kohlmeyer on Aug 26 2016, 23:48.
Merge branch 'integration' into python3-for-make-py
9932b7322702
·Axel Kohlmeyer on Aug 26 2016, 23:48.
some more tweaks needed to improve python2/3 compatibility
90272f6c711d
·Axel Kohlmeyer on Aug 26 2016, 23:46.
correct for futurize not being able to fully convert functionality of the…
8dd42789f8b9
·Axel Kohlmeyer on Aug 26 2016, 23:15.
improved .gitignore files to show only changes in relevant folders and files
9be235d87258
·Axel Kohlmeyer on Aug 26 2016, 20:34.
removal of doc/html/_sources and minor sync with SVN
2beecd1e7351
·Steve Plimpton on Aug 26 2016, 19:34.

Aug 25 2016

port Make.py so it is compatible with python 2.7 *and* python 3.x
74516b571edf
·Axel Kohlmeyer on Aug 25 2016, 12:30.
find functions in atom.cpp checks for id/name being NULL
b06fa5670ab7
·Anders Hafreager / Axel Kohlmeyer on Aug 25 2016, 12:00.
Fixed so we test for compute,fix and variable id's being NULL in find_ functions
a635c70a26b8
·Anders Hafreager / Axel Kohlmeyer on Aug 25 2016, 12:00.
fix memory leak in compute omega/chunk
849cec34007f
·Axel Kohlmeyer on Aug 25 2016, 05:15.
fix bug in reserving sufficient space for special atoms
a692398b6c3b
·Axel Kohlmeyer on Aug 25 2016, 05:08.

Aug 24 2016

Fixed initialization of arrays in computes
7d43f349e6d8
·Anders Hafreager / Axel Kohlmeyer on Aug 24 2016, 23:26.
Fixed initialization of arrays in computes
5e811f16e87d
·Anders Hafreager / Axel Kohlmeyer on Aug 24 2016, 23:26.
Fixed initialization of arrays in computes
fcd54f02e6b7
·Anders Hafreager / Axel Kohlmeyer on Aug 24 2016, 23:26.
Fixed initialization of arrays in computes
1f3ef8e0ee5e
·Anders Hafreager / Axel Kohlmeyer on Aug 24 2016, 23:26.
Fixed initialization of arrays in computes
3e793d6eb748
·Anders Hafreager / Axel Kohlmeyer on Aug 24 2016, 23:26.
Fixed initialization of arrays in computes
95dde5c04128
·Anders Hafreager / Axel Kohlmeyer on Aug 24 2016, 23:26.
Fixed initialization of arrays in computes
d09a85733bce
·Anders Hafreager / Axel Kohlmeyer on Aug 24 2016, 23:26.
Fixed initialization of arrays in computes
0e7ce194eb7a
·Anders Hafreager / Axel Kohlmeyer on Aug 24 2016, 23:26.
Implemented optional C++ exceptions in Error class
e5c37bc7cb8e
·Richard Berger on Aug 24 2016, 21:31.

Aug 23 2016

changed dump.cpp back to the way it was
8750515cc44d
·Steve Plimpton on Aug 23 2016, 23:38.
Merge branch 'integration' into small-bugfixes
270b07b03537
·Steve Plimpton on Aug 23 2016, 23:35.
gpu lib sync
abc5a32c8a4b
·Steve Plimpton on Aug 23 2016, 23:30.
test
0a3464eb30ee
·Steve Plimpton on Aug 23 2016, 23:27.

Aug 22 2016

address uninitialized variable issues pointed out by valgrind/coverity
50a82bb345d3
·Axel Kohlmeyer on Aug 22 2016, 21:49.
undo changes that belong to a different branch or are redundant
74b1caf2e651
·Axel Kohlmeyer on Aug 22 2016, 21:46.
undo obsoleted changes to group command by iain bethune
243137d5526c
·Axel Kohlmeyer on Aug 22 2016, 21:23.
silence warnings about cases, that cannot happen
40fd97bd4c92
·Axel Kohlmeyer on Aug 22 2016, 21:12.
fix bug found by coverity scan
8492212c4bd5
·Axel Kohlmeyer on Aug 22 2016, 21:12.
improve the weight assignment algorithm for compute time based balancing
1976314f4041
·Axel Kohlmeyer on Aug 22 2016, 21:12.

lammps/srcmaster030df745bc57c829a6f0679…

Sep 8 2016

Sep 7 2016

Sep 6 2016

Sep 1 2016

Aug 31 2016

Aug 30 2016

Aug 29 2016

Aug 28 2016

Aug 27 2016

Aug 26 2016

Aug 25 2016

Aug 24 2016

Aug 23 2016

Aug 22 2016

lammps/src
master030df745bc57c829a6f0679…