Diffusion lammps (master) History

lammps/src
master030df745bc57c829a6f0679…

Oct 5 2016

Merge pull request #193 from akohlmey/eam-bugfix
030df745bc57
·sjplimp / GitHub on Oct 5 2016, 18:54.
changes to imbalance weight factors
c46be7db625e
·Steve Plimpton on Oct 5 2016, 18:33.

Oct 4 2016

correct the bug discovered by stan due to uninitialized scale factors for…
4381db846bcb
·Axel Kohlmeyer on Oct 4 2016, 20:33.
Merge branch 'restrict-weights-and-weight-factors' of https://github.
11c2892e54cf
·Steve Plimpton on Oct 4 2016, 17:49.
Merge pull request #190 from akohlmey/small-bufixes-and-enhancements
e07936277635
·sjplimp / GitHub on Oct 4 2016, 01:58.
added XOR operator to variable command
c3ff8812b34d
·Steve Plimpton on Oct 4 2016, 01:57.

Oct 1 2016

permission cleanup
a3e05a2bac7d
·Axel Kohlmeyer on Oct 1 2016, 12:34.
correct logic bug in bufix for fix tmd
035279de8762
·Axel Kohlmeyer on Oct 1 2016, 12:26.

Sep 30 2016

Merge pull request #186 from akohlmey/small-bugfixes
91edee25302a
·sjplimp / GitHub on Sep 30 2016, 17:20.
change purge target in Makefile, also fixed one issue with Make.py
b9d0f96a1923
·Steve Plimpton on Sep 30 2016, 17:17.
restrict choice of weight factors and guarantee that weights are >= 0.001
d45e333f7c47
·Axel Kohlmeyer on Sep 30 2016, 17:11.
remove unused variable
5bb85b482d71
·Axel Kohlmeyer on Sep 30 2016, 15:38.
enable dynamic groups for fix dt/reset
d4b074d85b68
·Axel Kohlmeyer on Sep 30 2016, 15:09.
flag header as C++ to emacs
cb7bd2799e7e
·Axel Kohlmeyer on Sep 30 2016, 13:39.
whitespace cleanup, fix bug in looking for empty strings, improve read…
0eeb24073051
·Axel Kohlmeyer on Sep 30 2016, 13:22.
make reader for target geometry file more resilient
c88acc961340
·Axel Kohlmeyer on Sep 30 2016, 04:59.

Sep 29 2016

remove dead code
a315dcda9b84
·Axel Kohlmeyer on Sep 29 2016, 21:13.
support dynamic groups with run style respa
f6c77c3aba63
·Axel Kohlmeyer on Sep 29 2016, 21:13.
Merge pull request #45 from akohlmey/small-bugfixes
596b260f5d48
·sjplimp / GitHub on Sep 29 2016, 00:36.
patch for allowing prd command to work with sorted atoms
446e7e736936
·Steve Plimpton on Sep 29 2016, 00:33.

Sep 28 2016

correct typo in Make.py
8c1d0031c999
·Axel Kohlmeyer on Sep 28 2016, 00:20.

Sep 27 2016

correct bug and synchronize fix addforce respa level init with other fixes
1adf3858a9bf
·Axel Kohlmeyer on Sep 27 2016, 23:36.
enable multi-processor NEB replicas
35705217f4bb
·Steve Plimpton on Sep 27 2016, 23:34.
sync with SVN
9a2f7386731e
·Steve Plimpton on Sep 27 2016, 23:32.
need to ignore new fix cmap sources
f9c204972474
·Axel Kohlmeyer on Sep 27 2016, 23:12.
correctly handle exceptions raised from subprocess module
e1c6b6b7d153
·Axel Kohlmeyer on Sep 27 2016, 23:01.
released version of weighted balancing
f9677e6d7b71
·Steve Plimpton on Sep 27 2016, 18:52.
correct issue from merge
2af5c75f4269
·Axel Kohlmeyer on Sep 27 2016, 00:32.
Merge branch 'balance2' into weighted-balancing
158599fca211
·Axel Kohlmeyer on Sep 27 2016, 00:25.

Sep 26 2016

Merge branch 'integration' into weighted-balancing
c31b026797cf
·Axel Kohlmeyer on Sep 26 2016, 21:20.
Merge branch 'integration' into balance2
47b52ed2ddf4
·Axel Kohlmeyer on Sep 26 2016, 21:19.
new fix cmap command
b97b9dd66188
·Steve Plimpton on Sep 26 2016, 16:40.

Sep 23 2016

Merge pull request #42 from akohlmey/redo-fix-ti-spring-fixes
86d17a578411
·sjplimp / GitHub on Sep 23 2016, 23:12.
Merge pull request #41 from akohlmey/doc-fixes
c00cd6192d9c
·sjplimp / GitHub on Sep 23 2016, 22:57.
Merge pull request #40 from akohlmey/eam-fixes-for-scale
fc031c34bddd
·sjplimp / GitHub on Sep 23 2016, 22:56.
Merge pull request #37 from rbberger/library_interface_abort
d730cda2480f
·sjplimp / GitHub on Sep 23 2016, 22:54.
sync with SVN
6f4b7268ded6
·Steve Plimpton on Sep 23 2016, 22:52.
new verion of balance weighting
08f0bf90253e
·Steve Plimpton on Sep 23 2016, 22:37.

Sep 22 2016

Merge branch 'integration' into doc-fixes
c10aa55fc15d
·Axel Kohlmeyer on Sep 22 2016, 15:19.
fix bug in fix_modify respa reported by steven early strong on lammps-users
2bf6688388f9
·Axel Kohlmeyer on Sep 22 2016, 12:03.
doc page sync with SVN
b3217218d67b
·Steve Plimpton on Sep 22 2016, 04:54.

Sep 21 2016

need to add removed fix ti/rs to purge list
68d6f105d018
·Axel Kohlmeyer on Sep 21 2016, 13:28.
restore bugfixes and updates that were lost. flag time dependet. correct use of…
b27179bbef55
·Axel Kohlmeyer on Sep 21 2016, 13:27.
Ensure all library functions capture exceptions
90ff54c44fa3
·Richard Berger on Sep 21 2016, 01:19.

Sep 20 2016

whitespace cleanup
259177630a79
·Axel Kohlmeyer on Sep 20 2016, 22:47.
port support for scale[] factor with fix adapt to OPT and USER-OMP
10034ce336d0
·Axel Kohlmeyer on Sep 20 2016, 22:46.
we should scale energies as well as forces
281ace327fb1
·Axel Kohlmeyer on Sep 20 2016, 22:46.
allow to override PairEAM::extract()
c6ee5065ed20
·Axel Kohlmeyer on Sep 20 2016, 22:45.
Merge remote-tracking branch 'akohlmey/integration' into library_interface_abort
04eadb634194
·Richard Berger on Sep 20 2016, 22:41.
Fix typo
b4e28767760e
·Richard Berger on Sep 20 2016, 22:13.
disable use of fix adapt with EAM for GPU+KOKKOS and CDEAM
3a73a1476e2b
·Axel Kohlmeyer on Sep 20 2016, 21:06.
fix ti/spring for eam/allow and eam/fs
5c37fccf49c2
·Steve Plimpton on Sep 20 2016, 20:10.
new fix ti/spring command, remove fix ti/rs
b9b044e180df
·Steve Plimpton on Sep 20 2016, 18:44.
remove debug code
7bb880f0a843
·Axel Kohlmeyer on Sep 20 2016, 15:06.
demote OMP_NUM_THREAD "warning" to "message" in the hope to be less confusing…
849ff25d9206
·Axel Kohlmeyer on Sep 20 2016, 14:57.
fix argument indexing bug in fix ave/atom
faa0b401aa91
·Axel Kohlmeyer on Sep 20 2016, 05:24.

Sep 17 2016

Make exceptions control flow and functions optional
719d7c65b6a0
·Richard Berger on Sep 17 2016, 00:57.
Merge remote-tracking branch 'akohlmey/integration' into library_interface_abort
8db7ef436481
·Richard Berger on Sep 17 2016, 00:46.

Sep 16 2016

Merge pull request #36 from akohlmey/small_bugfixes_and_cleanups
d17421eb7c2e
·sjplimp / GitHub on Sep 16 2016, 21:19.
Merge pull request #35 from akohlmey/lj_sf_dipole_sf_correction
60dfdbc06302
·sjplimp / GitHub on Sep 16 2016, 21:19.
Merge pull request #34 from rbberger/make_py_fixes
e4bd63759b96
·sjplimp / GitHub on Sep 16 2016, 21:19.
comm tiled bug fix
abf05eed6171
·Steve Plimpton on Sep 16 2016, 18:31.
Allow detection of MPI_Abort condition in library call
76d876f86165
·Richard Berger on Sep 16 2016, 04:11.

Sep 15 2016

reduce global name space pollution in pair style meam
4149413057ec
·Axel Kohlmeyer on Sep 15 2016, 22:32.
make certain, that -log() doesn't overflow and assign a suitable maximum number…
400ef87c0537
·Axel Kohlmeyer on Sep 15 2016, 20:55.
corrections for pair style lj/sf/dipole/sf and its /omp variant
e9e9790d6e4a
·Axel Kohlmeyer on Sep 15 2016, 15:30.
Add exceptions setting to help message of Make.py
319b1607525d
·Richard Berger on Sep 15 2016, 01:26.
Added exceptions flag to Make.py
cddc1dbb11fd
·Richard Berger on Sep 15 2016, 01:21.
Fix bug introduced into Make.py by latest changes
62bf307d3cc6
·Richard Berger on Sep 15 2016, 00:15.

Sep 14 2016

Merge branch 'integration' into weighted-balancing
90e22a79097d
·Axel Kohlmeyer on Sep 14 2016, 20:04.
Merge branch 'integration' of github.com:akohlmey/lammps into integration
10b4411d5b8f
·Steve Plimpton on Sep 14 2016, 01:22.
doc updates
c744b23c4c04
·Steve Plimpton on Sep 14 2016, 01:15.
Merge pull request #27 from akohlmey/small-bugfixes
a69e059be324
·sjplimp / GitHub on Sep 14 2016, 01:11.
Merge pull request #26 from rbberger/is_available_feature
dbc548dd8810
·sjplimp / GitHub on Sep 14 2016, 01:10.
added options to compute bond/local
25e518a4f40b
·Steve Plimpton on Sep 14 2016, 01:03.

Sep 13 2016

pair vashishta/table
ed52f9ea5e39
·Steve Plimpton on Sep 13 2016, 22:54.
flag 'allocated' must be initialized in constructor
80c5b01bfcd6
·Axel Kohlmeyer on Sep 13 2016, 20:33.
Merge branch 'small-bugfixes' of github.com:akohlmey/lammps into small-bugfixes
51e4a568c9b1
·Axel Kohlmeyer on Sep 13 2016, 20:32.
fix qeq Kokkos bug fix by Stan
a8081d450728
·Steve Plimpton on Sep 13 2016, 18:54.

Sep 9 2016

restore c++ marker in header comment
37833b537b9b
·Axel Kohlmeyer on Sep 9 2016, 15:43.
simplify phonon code some more
5fcbfa824820
·Axel Kohlmeyer on Sep 9 2016, 15:40.
simplify code
c437195928a0
·Axel Kohlmeyer on Sep 9 2016, 15:40.
import updated pair lj/sf/dipole/sf files from sam genheden
8b1ef1c686cb
·Axel Kohlmeyer on Sep 9 2016, 15:37.
fix typo in comments
c3e8cb2f30c5
·Axel Kohlmeyer on Sep 9 2016, 15:34.
update error message to be consistent with other styles
365707704cf8
·Axel Kohlmeyer on Sep 9 2016, 15:19.
require an atom map for compute voronoi/atom occupation
16323ba391ea
·Axel Kohlmeyer on Sep 9 2016, 13:39.
Add feature category to is_available function
4b22443b25d2
·Richard Berger on Sep 9 2016, 11:09.

Sep 8 2016

Merge remote-tracking branch 'lammps-rw/integration' into vashishta-tabulation
5c927ca8398e
·Axel Kohlmeyer on Sep 8 2016, 23:22.
implement vashishta/table/omp in USER-OMP
4bb42be3cc09
·Axel Kohlmeyer on Sep 8 2016, 23:22.
Merge branch 'small-bugfixes' of https://github.com/akohlmey/lammps into small
2524c5b52654
·Steve Plimpton on Sep 8 2016, 22:31.
Merge remote-tracking branch 'lammps-rw/integration' into vashishta-tabulation
fe581e8ced13
·Axel Kohlmeyer on Sep 8 2016, 22:21.
Merge pull request #24 from rbberger/info_command_styles
b866e0663b9f
·sjplimp / GitHub on Sep 8 2016, 22:16.
Merge pull request #23 from akohlmey/doc-corrections-and-updates
5d0da95a0b6d
·sjplimp / GitHub on Sep 8 2016, 22:15.
Merge pull request #22 from akohlmey/colvars-update
07e55ef61e7d
·sjplimp / GitHub on Sep 8 2016, 22:14.
Kokkos lib update
236ebf7fabbb
·Steve Plimpton on Sep 8 2016, 21:56.
ignore all variants of the vashishta pair styles in src/
a6df1e53b43f
·Axel Kohlmeyer on Sep 8 2016, 20:46.
remove executable permissions on non-executables and non-scripts
9b2d5ff3e72d
·Axel Kohlmeyer on Sep 8 2016, 20:45.
delete duplicate fclose() in fix ttm/mod constructor
c33e1049d8dd
·Axel Kohlmeyer on Sep 8 2016, 17:51.
Change info command styles syntax
2dcfb51d1807
·Richard Berger on Sep 8 2016, 15:38.
Use factory for region style creation
ba2b523bf4b7
·Richard Berger on Sep 8 2016, 15:38.

lammps/srcmaster030df745bc57c829a6f0679…

Oct 5 2016

Oct 4 2016

Oct 1 2016

Sep 30 2016

Sep 29 2016

Sep 28 2016

Sep 27 2016

Sep 26 2016

Sep 23 2016

Sep 22 2016

Sep 21 2016

Sep 20 2016

Sep 17 2016

Sep 16 2016

Sep 15 2016

Sep 14 2016

Sep 13 2016

Sep 9 2016

Sep 8 2016

lammps/src
master030df745bc57c829a6f0679…