Diffusion lammps (master) History

History
master2686b7f830f8dc4a338eb4c…

Jun 9 2017

simplify compatibility check for fix reax/c/bonds with pair styles
2686b7f830f8
·Axel Kohlmeyer on Jun 9 2017, 20:39.
when identifying molecules/clusters fall back to unfiltered coordinates for…
d3a863e7af1c
·Axel Kohlmeyer on Jun 9 2017, 20:35.
expand error message requiring a reax/c derived pair style
64e8000720ec
·Axel Kohlmeyer on Jun 9 2017, 17:42.
fix reax/c/species/omp doesn't is not needed anymore
c160d0cd5eec
·Axel Kohlmeyer on Jun 9 2017, 17:04.
match reax/c pair style variants against prefix and not full name
9222278fb5fa
·Axel Kohlmeyer on Jun 9 2017, 17:00.

May 31 2017

Merge branch 'master' into add-user-reaxc-omp
302599640791
·Axel Kohlmeyer on May 31 2017, 18:53.
Fixing issue in fix_qeq_reax
d2b65590392e
·Stan Moore on May 31 2017, 18:52.

May 30 2017

Merge pull request #506 from lammps/snap
286d4f2743f8
·sjplimp / GitHub on May 30 2017, 21:32.
Merge pull request #494 from rbberger/small_updates
952b18fc0284
·sjplimp / GitHub on May 30 2017, 18:51.
Merge pull request #499 from akohlmey/add-fix-compute-style-bugfix
816fa934292c
·sjplimp / GitHub on May 30 2017, 18:49.
Merge pull request #495 from akohlmey/doc-fixes
f4f975edd608
·sjplimp / GitHub on May 30 2017, 18:48.
Merge pull request #468 from andeplane/gcmc_fix_nlocal
cff4e4a83744
·sjplimp / GitHub on May 30 2017, 18:45.
Merge pull request #460 from andeplane/gcmc_fix
32db4660bd37
·sjplimp / GitHub on May 30 2017, 18:45.
SNAP changes by Aidan
22fdb1fc1407
·Steve Plimpton on May 30 2017, 18:21.
avoid hang in fix reax/c/species when multiple atoms have the exact same x…
412cb8f089bb
·Axel Kohlmeyer on May 30 2017, 14:15.
no need for special whitespace handling in library interface
092806ad4fe1
·Axel Kohlmeyer on May 30 2017, 13:55.
must not use strtok() in library function as it is not re-entrant and may be…
4ae314731d99
·Axel Kohlmeyer on May 30 2017, 13:42.
triclinic member variable is referenced in destructor and thus must be…
4b8d2e829c24
·Axel Kohlmeyer on May 30 2017, 13:41.

May 29 2017

displace_atom rotate needs to operate on unwrapped coordinates with image flags…
d93938f7e17f
·Axel Kohlmeyer on May 29 2017, 22:57.

May 27 2017

add missing neighbor list class definitions to USER-OMP
c0339120d2a5
·Axel Kohlmeyer on May 27 2017, 03:28.
fix bug in computing mixed EAM potentials introduced by TI modifications
5a23d2d1da75
·Axel Kohlmeyer on May 27 2017, 02:28.
Merge branch 'user-manifold-doc-fix' of https://github.com/Pakketeretet2/lammps…
de446ace2fec
·Axel Kohlmeyer on May 27 2017, 00:44.

May 26 2017

Fixed typo in dox.
2055110e05d0
·Stefan Paquay on May 26 2017, 23:38.
prevent segfault when defining pair_style comb3 without arguments
5b1e582f0377
·Axel Kohlmeyer on May 26 2017, 16:52.
dead code removal and reformatting
f1ec6dc41aa4
·Axel Kohlmeyer on May 26 2017, 00:55.

May 25 2017

augment documentation for newly added multi-threaded reax/c styles
c3f6e27bfe2e
·Axel Kohlmeyer on May 25 2017, 23:00.
remove redundant code from fix qeq/reax and qeq/reax/omp
0a2fe705114c
·Axel Kohlmeyer on May 25 2017, 22:31.
Merge branch 'doc-fixes' of github.com:akohlmey/lammps into doc-fixes
53e7fee5b778
·Axel Kohlmeyer on May 25 2017, 16:11.
fix bug in fix shear/history reported by kevin hanley. see #500
5291f2ed6e8d
·Axel Kohlmeyer on May 25 2017, 16:11.
fix suffix style handling bug for adding fixes and computes
99a68e487f07
·Axel Kohlmeyer on May 25 2017, 08:01.

May 24 2017

clean up code so it can be compiled with and without OpenMP enabled regardless…
271431ab1834
·Axel Kohlmeyer on May 24 2017, 23:25.
remove trailing whitespace
88d4150d2bf8
·Axel Kohlmeyer on May 24 2017, 22:29.
remove trailing whitespace
0e3cfbc007c8
·Axel Kohlmeyer on May 24 2017, 22:29.
merge in the remainder of the USER-REAXC-OMP code. still a lot of work to do.
5345ad2da7bd
·Axel Kohlmeyer on May 24 2017, 22:24.
Merge branch 'pair_morse_soft-doc-fix' of https://github.
ead05f81c09c
·Axel Kohlmeyer on May 24 2017, 19:56.
Cleaned up docs for pair_mores, a missing :pre ruined formatting.
4f9e7cbd161f
·Stefan Paquay on May 24 2017, 19:36.
first chunk of code from USER-REAXC-OMP imported and adapted into USER-REAXC
bb890941ca40
·Axel Kohlmeyer on May 24 2017, 06:19.

May 22 2017

Remove unused code detected by coverity CID 177700
bdfb7c69ea3f
·Richard Berger on May 22 2017, 23:51.
Fixes coverity issue CID 179426
084626e60b43
·Richard Berger on May 22 2017, 23:36.
Fixes coverity issue CID 179439
a7d790a82778
·Richard Berger on May 22 2017, 23:33.
Fixes coverity issue CID 179440
8a630ff4ec8a
·Richard Berger on May 22 2017, 23:32.
Fixes coverity issue CID 179436
617ca4e0c89b
·Richard Berger on May 22 2017, 23:30.
Merge remote-tracking branch 'upstream/master' into small_updates
06a4f47a4c37
·Richard Berger on May 22 2017, 23:14.
use '&&' and '||' instead of 'and' and 'or' operators for consistency
4780d72809c0
·Axel Kohlmeyer on May 22 2017, 20:42.

May 21 2017

small documentation fixes to fix typos and formatting issues
97d3c843c44a
·Axel Kohlmeyer on May 21 2017, 17:13.

May 19 2017

patch 19May17
2225fce94eee
·Steve Plimpton on May 19 2017, 15:35.
Force PDF documentation build to fail on first error
9593e05c9ec5
·Richard Berger on May 19 2017, 01:37.
Merge pull request #493 from akohlmey/doc-and-example-fixes
941b7373192a
·sjplimp / GitHub on May 19 2017, 00:40.
correct input examples affected by the Pair::settings() bugfix
654e09e999b8
·Axel Kohlmeyer on May 19 2017, 00:34.
a few formatting fixes for pair style python
8751850ecaa8
·Axel Kohlmeyer on May 19 2017, 00:34.

May 18 2017

Merge pull request #492 from lammps/pre-patch
0f8834891790
·sjplimp / GitHub on May 18 2017, 21:44.
update docs before patch release
b28ecd44c25d
·Steve Plimpton on May 18 2017, 21:14.
Merge pull request #491 from akohlmey/fix-bigint-thermo-in-variables-bug
9db9fc9de3f8
·sjplimp / GitHub on May 18 2017, 21:08.
Merge pull request #482 from akohlmey/add-pair-python
6ac9b7a1b070
·sjplimp / GitHub on May 18 2017, 19:15.
do not compute properties twice
34dbf6b225ac
·Axel Kohlmeyer on May 18 2017, 18:45.
convert bigint values for bonds/angles/dihedrals/impropers to doubles when…
26d71b66e413
·Axel Kohlmeyer on May 18 2017, 18:41.
Fix compilation warnings in fix_python
65eacb6b9060
·Richard Berger on May 18 2017, 18:20.
Merge pull request #489 from akohlmey/thread-safe-biasing
cb3344a33715
·sjplimp / GitHub on May 18 2017, 17:15.
Merge pull request #487 from akohlmey/pair_edip_multi_element
5d38cbbce9c6
·sjplimp / GitHub on May 18 2017, 17:13.
Merge pull request #485 from akohlmey/pair_settings_cut_bugfix
30babd81570f
·sjplimp / GitHub on May 18 2017, 17:12.
Merge pull request #484 from akohlmey/add-gao-weber-styles
aa09f45b7e1e
·sjplimp / GitHub on May 18 2017, 17:10.
Merge pull request #483 from akohlmey/airebo-spline-bugfix-refactor
4b61cf6f52f3
·sjplimp / GitHub on May 18 2017, 17:01.
Merge pull request #481 from akohlmey/collected-small-changes
683f3d9d2ac3
·sjplimp / GitHub on May 18 2017, 17:01.
Merge pull request #480 from akohlmey/pair_morse_smooth_linear_bugfix
ce18524251fe
·sjplimp / GitHub on May 18 2017, 16:57.
Merge pull request #488 from lammps/neigh_occasional_bugfix
95dae9737b74
·sjplimp / GitHub on May 18 2017, 16:53.
update citations for multi-element edip potential
4b1914aa1f29
·Axel Kohlmeyer on May 18 2017, 07:07.
lock the sphinx command to version 1.5.6, since version 1.6.x seems to break…
bd11479a1688
·Axel Kohlmeyer on May 18 2017, 06:50.
update example outputs
0208fe9996be
·Axel Kohlmeyer on May 18 2017, 06:46.
small formatting corrections to pair python style
24654ad28f37
·Axel Kohlmeyer on May 18 2017, 06:38.
add readme file to discuss various python pair style usage examples
8d46aa605606
·Axel Kohlmeyer on May 18 2017, 06:31.
new long-rance example with using hybrid/overlay and table only for lj part
09f3b687f7d7
·Axel Kohlmeyer on May 18 2017, 06:31.
make hybrid example use half the atoms with python, half with lj/cut
436d3fd76188
·Axel Kohlmeyer on May 18 2017, 06:30.
change coulomb example to use cutoff coulomb
9833f38499a0
·Axel Kohlmeyer on May 18 2017, 06:30.
update pair style python docs
9725708b90b9
·Axel Kohlmeyer on May 18 2017, 06:29.
a bunch refactoring changes in the python pair style and the examples
67962b15fc07
·Axel Kohlmeyer on May 18 2017, 02:55.
add partial documentation for pair style python
1d48f287f00a
·Axel Kohlmeyer on May 18 2017, 01:05.

May 17 2017

adding Pair::single() support to python pair style and examples
43efe9e417ee
·Axel Kohlmeyer on May 17 2017, 23:20.
move pair gw and gw/zbl to USER-MISC package
278b9f7fba47
·Axel Kohlmeyer on May 17 2017, 20:59.
fix typo in docs
085f3afdfb08
·Axel Kohlmeyer on May 17 2017, 15:59.
correct author attributions
45becfb235d7
·Axel Kohlmeyer on May 17 2017, 15:59.
update log files in python pair style example
a34c935e207b
·Axel Kohlmeyer on May 17 2017, 14:00.
update log files for pair style python examples
13e16dc3f14a
·Axel Kohlmeyer on May 17 2017, 13:52.
simplify class names in pair style python examples. add SPC/E water example
96f0a82aa5ad
·Axel Kohlmeyer on May 17 2017, 13:48.
Change how a Python pair style is loaded
7caf6cf459d3
·Richard Berger on May 17 2017, 05:29.
add contributed SiC.edip potential file
8936b99e9f89
·Axel Kohlmeyer on May 17 2017, 00:15.
port thread-safe temperature biasing from LAMMPS-ICMS
d2810f9f8372
·Axel Kohlmeyer on May 17 2017, 00:15.

May 16 2017

fix duplicate reference
597f95fb1b29
·Axel Kohlmeyer on May 16 2017, 23:53.
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
7f9a331c7355
·Steve Plimpton on May 16 2017, 23:51.
import multi-element compatible pair style edip as edip/multi
35e92733e9da
·Axel Kohlmeyer on May 16 2017, 23:40.
implement second bugfix suggestion from @CF17 on issue #59
c11e87618bc8
·Axel Kohlmeyer on May 16 2017, 20:18.
improved version of AIREBO splines based on a suggestion by markus hoehnerbach
ca87e571294f
·Axel Kohlmeyer on May 16 2017, 17:58.
fix typo in rerun docs. closes #486
66084ad1f41a
·Axel Kohlmeyer on May 16 2017, 10:27.
whitespace cleanup
d807ba1974d5
·Axel Kohlmeyer on May 16 2017, 06:26.
correct the inner loop range for resetting cutoffs when redefining a pair style
51fc386e7224
·Axel Kohlmeyer on May 16 2017, 06:26.
Merge branch 'add-pair-python' of github.com:akohlmey/lammps into add-pair…
a6f0d700f101
·Richard Berger on May 16 2017, 00:44.
Minor coefficient lookup improvement
14f3deed6b83
·Richard Berger on May 16 2017, 00:43.
avoid preprocessor warnings, by placing Python.h include file on the top, as…
d66a696a845b
·Axel Kohlmeyer on May 16 2017, 00:02.

May 15 2017

Extract common wrappers to Python compatibility header
69ccbd156252
·Richard Berger on May 15 2017, 23:46.
add gao-weber potentials (regular and with ZBL core) with SiC potential files
d9d4ef17c806
·Axel Kohlmeyer on May 15 2017, 23:44.
Use in syntax for key lookup for Python 3 compatibility
93cc6f4a5def
·Richard Berger on May 15 2017, 23:34.

Historymaster2686b7f830f8dc4a338eb4c…

Jun 9 2017

May 31 2017

May 30 2017

May 29 2017

May 27 2017

May 26 2017

May 25 2017

May 24 2017

May 22 2017

May 21 2017

May 19 2017

May 18 2017

May 17 2017

May 16 2017

May 15 2017

History
master2686b7f830f8dc4a338eb4c…