Diffusion lammps (master) History

lammps/src
master5d38cbbce9c6807bfb84099…

May 18 2017

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.
update citations for multi-element edip potential
4b1914aa1f29
·Axel Kohlmeyer on May 18 2017, 07:07.

May 17 2017

move pair gw and gw/zbl to USER-MISC package
278b9f7fba47
·Axel Kohlmeyer on May 17 2017, 20:59.

May 16 2017

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.
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.

May 15 2017

add gao-weber potentials (regular and with ZBL core) with SiC potential files
d9d4ef17c806
·Axel Kohlmeyer on May 15 2017, 23:44.
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.

May 13 2017

corrections to pair style morse/smooth/linear contributed by David R. Heine
6aa0250bc58f
·Axel Kohlmeyer on May 13 2017, 05:40.

May 12 2017

Allow fix python to only execute every N steps
c4d0f0709331
·Richard Berger on May 12 2017, 06:29.
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

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.
Fix segmentation fault in dump vtk
c4ac5773cb0a
·Richard Berger on May 11 2017, 01:51.
Work around VTK 7 API change
cac1bf83ef42
·Richard Berger on May 11 2017, 01:41.

May 10 2017

add support for gzip compressed output to fix reax/bonds, reax/c/bonds and…
abeb1e096ab6
·Axel Kohlmeyer on May 10 2017, 17:19.
correct some more omitted updates
9f7ce39f9fcb
·Axel Kohlmeyer on May 10 2017, 00:14.

May 9 2017

implement overlooked changes from 4may2017 patch
3f4aee1046ab
·Axel Kohlmeyer on May 9 2017, 21:57.
whitespace cleanup
390ceb1475a7
·Axel Kohlmeyer on May 9 2017, 21:49.
performance improvement through avoiding function call and dereference overhead
6c5edf6c709e
·Axel Kohlmeyer on May 9 2017, 21:38.
fix issues with potential file parser
9cd994f57c70
·Axel Kohlmeyer on May 9 2017, 21:35.
neighbor list bugfix to prevent cycle in copy lists
08ec55743e47
·Steve Plimpton on May 9 2017, 16:55.

May 6 2017

Merge remote-tracking branch 'upstream/master' into python_refactoring
f8af7edf927b
·Richard Berger on May 6 2017, 22:00.

May 4 2017

update src/Purge.list with renamed reaxc src files
a73402ad9311
·Steve Plimpton on May 4 2017, 22:53.
jive Kokkos/reaxc file names with new user-reaxc file names
d7dbff0f5441
·Steve Plimpton on May 4 2017, 22:46.
Cleanup of style (removing all tabs, shortened long lines).
42531389df27
·DallasTrinkle on May 4 2017, 22:28.
OpenMP version added.
f7230006fef4
·DallasTrinkle on May 4 2017, 22:08.
Removed unused functions.
754b40cb3100
·DallasTrinkle on May 4 2017, 20:16.
Cleanup.
ffdc8b556d00
·DallasTrinkle on May 4 2017, 20:03.
Cleanup.
5accce976a13
·DallasTrinkle on May 4 2017, 20:02.
Cleanup.
349c1443a1c0
·DallasTrinkle on May 4 2017, 20:01.
Removed extra "helper" functions.
2f71245d8277
·DallasTrinkle on May 4 2017, 20:00.
patch 4May17
51c6d502687b
·Steve Plimpton on May 4 2017, 19:46.
Merge pull request #458 from stanmoore1/kokkos_sync_bugfix
6499cfcf52ae
·sjplimp / GitHub on May 4 2017, 19:24.
Merge pull request #457 from stanmoore1/kokkos_ubuf
f08e2069917d
·sjplimp / GitHub on May 4 2017, 19:23.
Merge pull request #452 from akohlmey/small-fixes-and-updates
dcc5472cba99
·sjplimp / GitHub on May 4 2017, 19:23.
new Section package and start doc pages and build scripts
addd87c0f7a4
·Steve Plimpton on May 4 2017, 19:22.
Starting to refactor in preparation to contruct OMP version.
480727815a89
·DallasTrinkle on May 4 2017, 18:27.
Fix system header #include style.
45187a0fc77e
·DallasTrinkle on May 4 2017, 18:05.

May 3 2017

Cleaned up atom->x and atom->f deferences.
7409c6d78132
·DallasTrinkle on May 3 2017, 23:56.
Cleanup: two space indent + no trailing spaces on lines.
11cb0212b7fa
·DallasTrinkle on May 3 2017, 23:49.
print warning about minimization energy with fix box/relax
7f49ee8fd747
·Axel Kohlmeyer on May 3 2017, 21:33.

May 2 2017

Fix to communication for mpi. Tested, and now working correctly with MPI.
50c7234f2690
·DallasTrinkle on May 2 2017, 16:43.
Fixed neighbor list building that caused error in parallel runs with…
f58fc9488f89
·DallasTrinkle on May 2 2017, 04:56.
Fix for seg fault.
408cc198854c
·DallasTrinkle on May 2 2017, 03:36.
Another fix for seg fault in parallel allocation.
c76d27373ecd
·DallasTrinkle on May 2 2017, 03:33.

May 1 2017

Small error in elements allocation causing seg. fault for parallel runs; fixed.
fb08dc09f3b3
·DallasTrinkle on May 1 2017, 20:38.

Apr 28 2017

Cleanup on pair_meam_spline.cpp
8cc844136709
·DallasTrinkle on Apr 28 2017, 21:53.
Addition of potential, code modifications to incorporate multicomponent spline…
7d9670bc6c48
·DallasTrinkle on Apr 28 2017, 21:48.

Apr 27 2017

change references from cg_cmm to lj_sdk and from cmm to sdk
cd435c0c58fe
·Axel Kohlmeyer on Apr 27 2017, 01:44.
update the README for USER-CGSDK
548c589f82d3
·Axel Kohlmeyer on Apr 27 2017, 01:35.
rename USER-CG-CMM folder to USER-CGSDK
5c7a63198832
·Axel Kohlmeyer on Apr 27 2017, 01:29.

Apr 26 2017

remove cg/cmm style name aliases
3e60f79f1d62
·Axel Kohlmeyer on Apr 26 2017, 23:24.
Fixing auto_sync logic bug in modify_kokkos
0565b1df5f02
·Stan Moore on Apr 26 2017, 18:49.
Adding ubuf union to Kokkos atom_vec styles
d73d70fa1fdd
·Stan Moore on Apr 26 2017, 16:15.

Apr 25 2017

detect and refuse to run pair style srp together with fix rigid
ddc1e4e86ea7
·Axel Kohlmeyer on Apr 25 2017, 19:27.
make Python::init() method public and remove the now redundant Python::request…
2e1f8b4aefb7
·Axel Kohlmeyer on Apr 25 2017, 16:21.
Allow requesting Python interpreter without having to define a function just…
958f05a6f384
·Giacomo Fiorin on Apr 25 2017, 07:09.

Apr 23 2017

turn errors from manybody potentials for */tally computes into warnings
0ac22e034c2a
·Axel Kohlmeyer on Apr 23 2017, 03:50.

Apr 21 2017

avoid division by zero also for ewald/disp
197ce4580b29
·Axel Kohlmeyer on Apr 21 2017, 23:27.
avoid division by zero by initializing unset (=automatic) g_ewald parameters to…
8f1451183198
·Axel Kohlmeyer on Apr 21 2017, 22:46.
add support to pair_modify to selectively disable compute/tally callbacks in…
4e411364ffa4
·Axel Kohlmeyer on Apr 21 2017, 20:01.

Apr 20 2017

add support for USER-TALLY to pair styles hybrid and hybrid/overlay
f0681f7e1278
·Axel Kohlmeyer on Apr 20 2017, 20:42.

Apr 18 2017

update .gitignore and Purge.list for recent changes
8d390100e0c2
·Axel Kohlmeyer on Apr 18 2017, 17:44.
update VMD molfile plugin headers and move them to lib/molfile (where they…
dee353614420
·Axel Kohlmeyer on Apr 18 2017, 17:42.
Merge branch 'unstable' of https://github.com/ketankhare/lammps into small…
73c210b665e6
·Axel Kohlmeyer on Apr 18 2017, 17:20.

Apr 17 2017

fix typos
4bad52f30c8e
·Axel Kohlmeyer on Apr 17 2017, 23:52.
correct 'thrid' instead of 'third'
481927ff16ed
·Axel Kohlmeyer on Apr 17 2017, 23:49.

Apr 14 2017

pass the name of the python interpreter compatible with the python package to…
6c2dd7ebb17c
·Axel Kohlmeyer on Apr 14 2017, 17:44.
restore lost change to PYTHON/Install.sh
d3187b22c431
·Axel Kohlmeyer on Apr 14 2017, 00:11.

Apr 13 2017

patch 13Apr17
2f32fb7f8bda
·Steve Plimpton on Apr 13 2017, 19:19.
Merge remote-tracking branch 'origin/master' into python_refactoring
e6f30ebc9c1a
·Richard Berger on Apr 13 2017, 02:26.

Apr 12 2017

Prevent segfault if Python was never initialized
961096f9df1e
·Richard Berger on Apr 12 2017, 17:17.
Delete python_wrapper.h
3fa9f0a27bda
·Richard Berger on Apr 12 2017, 03:51.
Initialize Python interpreter in PythonImpl constructor
05d7bc556ff5
·Richard Berger on Apr 12 2017, 03:46.
Refactor PYTHON package and wrapper classes
2d8bce78a646
·Richard Berger on Apr 12 2017, 03:22.
Add Python 3 compatibility to PYTHON package
9a027a01daf8
·Richard Berger on Apr 12 2017, 02:24.

Apr 11 2017

patch 11Apr17
4da8c1c4e2be
·Steve Plimpton on Apr 11 2017, 17:00.
fix gcmc updates from Aidan, trimming of output for replica commands
49dd9449b875
·Steve Plimpton on Apr 11 2017, 16:35.
Merge pull request #443 from Pakketeretet2/user-manifold-fix-every-keyword
76fd9369720f
·sjplimp / GitHub on Apr 11 2017, 16:27.
Merge pull request #445 from Pakketeretet2/extract_for_bond
06cebb9fb4b8
·sjplimp / GitHub on Apr 11 2017, 16:27.
Merge pull request #442 from akohlmey/small-updates-and-bugfixes
ccc9367de70f
·sjplimp / GitHub on Apr 11 2017, 16:24.
Merge pull request #439 from rbberger/python_mixed_use_support
4c4a3fe5d12a
·sjplimp / GitHub on Apr 11 2017, 16:24.

lammps/srcmaster5d38cbbce9c6807bfb84099…

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Apr 11 2017

lammps/src
master5d38cbbce9c6807bfb84099…