Diffusion lammps (master) History

lammps/src
mastere2c7acabac53e3034c9e591…

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.
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.
Use factory for dump style creation
fd2b88642278
·Richard Berger on Sep 8 2016, 15:38.
Use factory for minimize style creation
9952d8a210fc
·Richard Berger on Sep 8 2016, 15:38.
Use factory for integrate style creation
85c132943ed5
·Richard Berger on Sep 8 2016, 15:38.
Add missing delete in destructor
55260ad53e5b
·Richard Berger on Sep 8 2016, 15:32.
Use factory for AtomVec style creation
a1e5fc0fca8f
·Richard Berger on Sep 8 2016, 15:32.
Cleanup force.h after refactoring
88e10b401d5e
·Richard Berger on Sep 8 2016, 15:32.
Use factory for kspace style creation
1d03913aa307
·Richard Berger on Sep 8 2016, 15:32.
Use factory for improper style creation
0745a9f33f41
·Richard Berger on Sep 8 2016, 15:32.
Use factory for dihedral style creation
906c50223af6
·Richard Berger on Sep 8 2016, 15:32.

lammps/srcmastere2c7acabac53e3034c9e591…

Sep 30 2016

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Sep 22 2016

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Sep 20 2016

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Sep 13 2016

Sep 9 2016

Sep 8 2016

lammps/src
mastere2c7acabac53e3034c9e591…