Diffusion lammps (lammm-devel) History

History
lammm-devela71f5a0c20f7e23c3d5cfe2…

May 22 2017

rename nall class member to numall to avoid confusion with the common…
f73fd0625d53
·Axel Kohlmeyer on May 22 2017, 23:14.
Merge remote-tracking branch 'upstream/master' into small_updates
06a4f47a4c37
·Richard Berger on May 22 2017, 23:14.
NEBLongRange was incorrectly set to false by default. revert to true.
7185db98b4c7
·Axel Kohlmeyer on May 22 2017, 23:13.
use '&&' and '||' instead of 'and' and 'or' operators for consistency
4780d72809c0
·Axel Kohlmeyer on May 22 2017, 20:42.
avoid use '&&' and '||' instead of 'and' and 'or' for consistency
3fd91a239ff0
·Axel Kohlmeyer on May 22 2017, 20:41.
change example inputs to be backward compatible
8bc829c7f19e
·Axel Kohlmeyer on May 22 2017, 20:40.

May 21 2017

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

May 19 2017

plug some memory leaks
546aed7ccde8
·Axel Kohlmeyer on May 19 2017, 22:14.
silence several compiler warnings
6ef79d371541
·Axel Kohlmeyer on May 19 2017, 21:13.
formatting cleanup. combine 8 MPI_Allreduce() calls into 1
c2bf3269acf4
·Axel Kohlmeyer on May 19 2017, 21:02.
restore spelling fix and semantic fix from upstream
aca16745e4cc
·Axel Kohlmeyer on May 19 2017, 18:17.
correct a bunch of documentation formatting issues for updated neb and fix neb…
a5110d81ea61
·Axel Kohlmeyer on May 19 2017, 18:13.
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.
changed doc links
d4ee03c778df
·Emile Maras on May 18 2017, 21:31.
small formating changes
069f3e746b46
·Emile Maras on May 18 2017, 21:23.
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.
some small formating change but does not work anymore
8daba0115142
·Emile Maras on May 18 2017, 16:48.
added several features to the NEB
640edbc1d40e
·Emile Maras on May 18 2017, 11:08.
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.
whitespace cleanup
0a40a7af7bef
·Axel Kohlmeyer on May 15 2017, 23:00.
dead code removal
eb6f6a77e5cc
·Axel Kohlmeyer on May 15 2017, 22:16.
replace pow(x,-0.5) with 1.0/sqrt(x)
fb7164a8110b
·Axel Kohlmeyer on May 15 2017, 22:16.
address spline out-of-bounds bug reported in issue #59 and refactor high-level…
64cf52d3b557
·Axel Kohlmeyer on May 15 2017, 21:55.
provide reference output for python pair style inputs
6a1f7e61f2af
·Axel Kohlmeyer on May 15 2017, 06:25.
whitspace cleanup and gitignore update
d662f5d42969
·Axel Kohlmeyer on May 15 2017, 06:22.
some example input file tweaks
df55a90ef666
·Axel Kohlmeyer on May 15 2017, 06:22.
basic feature complete version of lj melt example with python interaction…
6e113c1eaf59
·Axel Kohlmeyer on May 15 2017, 06:15.
completed lj parameter set and compute functions for melt example
f484ab6dfb9c
·Axel Kohlmeyer on May 15 2017, 06:14.
make melt input consistent with melt example again
86283c6309ad
·Axel Kohlmeyer on May 15 2017, 06:13.
first few pieces of pair style python
34cc3946b8d9
·Axel Kohlmeyer on May 15 2017, 00:29.

May 13 2017

corrections to pair style morse/smooth/linear contributed by David R. Heine
6aa0250bc58f
·Axel Kohlmeyer on May 13 2017, 05:40.
two small doc corrections from Andrew Jewett for pair style gauss and dihedral…
c5db3ff40126
·Axel Kohlmeyer on May 13 2017, 05:27.

May 12 2017

Merge pull request #478 from akohlmey/add-python-source-cmd
06c151421c4f
·sjplimp / GitHub on May 12 2017, 21:28.
Merge pull request #477 from lammps/renamings
0008b6fc2d18
·sjplimp / GitHub on May 12 2017, 16:54.
fixup docs after last change
b6a70ec6fd74
·Richard Berger on May 12 2017, 06:34.
Allow fix python to only execute every N steps
c4d0f0709331
·Richard Berger on May 12 2017, 06:29.
Add documentation about fix python
93f603306126
·Richard Berger on May 12 2017, 05:50.
Implement fix python mentioned in issue #454
110bb79b14cc
·Richard Berger on May 12 2017, 05:50.
implement functions to execute arbitrary python code from strings or files and…
d84f8898b7b0
·Axel Kohlmeyer on May 12 2017, 04:39.
implement a `python source` command as suggested in issue #454
27a6371f9b52
·Axel Kohlmeyer on May 12 2017, 01:18.

May 11 2017

rename some USER/misc dirs
7c3b8e014c7b
·Steve Plimpton on May 11 2017, 18:15.
Merge pull request #476 from akohlmey/dump_custom_bugfix
a069d21621b0
·sjplimp / GitHub on May 11 2017, 17:27.
Merge pull request #474 from rbberger/dump_vtk_fixes
d7f54464c628
·sjplimp / GitHub on May 11 2017, 17:25.
Merge pull request #473 from akohlmey/compress-for-reaxc-fixes
998eb44e836f
·sjplimp / GitHub on May 11 2017, 17:25.
Merge pull request #471 from akohlmey/fix-4may2017-issues
96d1de857539
·sjplimp / GitHub on May 11 2017, 17:24.
Merge pull request #466 from DallasTrinkle/meam-spline-multicomponent
deff6ffaac3b
·sjplimp / GitHub on May 11 2017, 17:22.
fix mixed memory alloc bug in dump custom. this closes #475
328ef873d838
·Axel Kohlmeyer on May 11 2017, 04:41.
Added two examples of using the VTK dump style
4ecf876a6453
·Richard Berger on May 11 2017, 01:52.

Historylammm-devela71f5a0c20f7e23c3d5cfe2…

May 22 2017

May 21 2017

May 19 2017

May 18 2017

May 17 2017

May 16 2017

May 15 2017

May 13 2017

May 12 2017

May 11 2017

History
lammm-devela71f5a0c20f7e23c3d5cfe2…