Diffusion lammps (master) History

lammps/src
masterb45a95107d95e11808fd291…

Jun 12 2017

remove ambiguous access conflict to fm_exp() in pair style agni/omp after…
b45a95107d95
·Axel Kohlmeyer on Jun 12 2017, 00:45.

Jun 11 2017

Improve C++-ness, eliminate some macros
9f852f5f5863
·Sebastian Hütter on Jun 11 2017, 16:55.
ensure that allocatable_double_2d types are initialized
fea28d802823
·Axel Kohlmeyer on Jun 11 2017, 13:29.
make changes to pass compilation test
afed8bb97807
·Axel Kohlmeyer on Jun 11 2017, 13:18.
Convert to C++, allow multiple instances
03c93b31d61a
·Sebastian Hütter on Jun 11 2017, 11:29.
Reformat code with clang-format (Mozilla style guide)
d3f31547f945
·Sebastian Hütter on Jun 11 2017, 11:29.
Change c->cpp for better integration with makefile
7c7468ffc218
·Sebastian Hütter on Jun 11 2017, 11:29.
Create package USER-MEAMC
bab292b551ba
·Sebastian Hütter on Jun 11 2017, 11:29.

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.

May 26 2017

prevent segfault when defining pair_style comb3 without arguments
5b1e582f0377
·Axel Kohlmeyer on May 26 2017, 16:52.

May 25 2017

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

remove trailing whitespace
88d4150d2bf8
·Axel Kohlmeyer on May 24 2017, 22:29.

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.
use '&&' and '||' instead of 'and' and 'or' operators for consistency
4780d72809c0
·Axel Kohlmeyer on May 22 2017, 20:42.

May 19 2017

patch 19May17
2225fce94eee
·Steve Plimpton on May 19 2017, 15:35.

May 18 2017

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.
update citations for multi-element edip potential
4b1914aa1f29
·Axel Kohlmeyer on May 18 2017, 07:07.
a bunch refactoring changes in the python pair style and the examples
67962b15fc07
·Axel Kohlmeyer on May 18 2017, 02:55.

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.
correct author attributions
45becfb235d7
·Axel Kohlmeyer on May 17 2017, 15:59.
Change how a Python pair style is loaded
7caf6cf459d3
·Richard Berger on May 17 2017, 05:29.
port thread-safe temperature biasing from LAMMPS-ICMS
d2810f9f8372
·Axel Kohlmeyer on May 17 2017, 00:15.

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.
Merge branch 'add-pair-python' of github.com:akohlmey/lammps into add-pair…
a6f0d700f101
·Richard Berger on May 16 2017, 00:44.
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.
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.
whitspace cleanup and gitignore update
d662f5d42969
·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.
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.

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.

lammps/srcmasterb45a95107d95e11808fd291…

Jun 12 2017

Jun 11 2017

May 30 2017

May 29 2017

May 27 2017

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May 24 2017

May 22 2017

May 19 2017

May 18 2017

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May 16 2017

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May 13 2017

May 12 2017

May 11 2017

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May 4 2017

lammps/src
masterb45a95107d95e11808fd291…