Diffusion lammps (master) History

History
master7605f72c9a3e484515da9b1…

Jul 17 2017

finish USER-QMMM
7605f72c9a3e
·Christoph Junghans on Jul 17 2017, 06:37.
started on USER-QMMM
22ecd9b8d225
·Christoph Junghans on Jul 17 2017, 06:07.
allow internal lapack
7dd5068740ac
·Christoph Junghans on Jul 17 2017, 05:43.
added USER-QUIP
fa0f8a9e2ad2
·Christoph Junghans on Jul 17 2017, 05:31.
USER_OMP -> USER-OMP
d6f05ea309c8
·Christoph Junghans on Jul 17 2017, 04:19.
add OpenKIM support
b6385d6ce21c
·Christoph Junghans on Jul 17 2017, 04:17.
Added OPT
2978cce8db45
·Richard Berger on Jul 17 2017, 02:52.
added USER-VTK
9991f679ae03
·Richard Berger on Jul 17 2017, 02:41.
more USER packages
fc2e8b3c5ed5
·Christoph Junghans on Jul 17 2017, 01:52.
enable more user packages
bb87bd4ac74d
·Christoph Junghans on Jul 17 2017, 01:01.
add USER-AWPMD
d50b62837b42
·Christoph Junghans on Jul 17 2017, 00:45.
added USER-ATC
c64424754d32
·Christoph Junghans on Jul 17 2017, 00:18.

Jul 16 2017

enable REPLICA RIGID SHOCK SNAP SRD VORONOI
c549a16a85ad
·Christoph Junghans on Jul 16 2017, 19:30.
added support for QEQ
140182fb0bb0
·Christoph Junghans on Jul 16 2017, 19:14.
added support for POEMS
742eee1966c1
·Christoph Junghans on Jul 16 2017, 19:07.
enable PERI
4812d4c659f6
·Christoph Junghans on Jul 16 2017, 18:48.
add support for MSCG
95d9d323075b
·Christoph Junghans on Jul 16 2017, 18:37.
added MPIIO support
f50a757dc6d3
·Christoph Junghans on Jul 16 2017, 16:32.
cmake: clean up
01f5136584b3
·Christoph Junghans on Jul 16 2017, 16:22.
Add support for PYTHON in CMake build
fa1f38596c08
·Richard Berger on Jul 16 2017, 01:29.
enable MISC
23540cfc9414
·Christoph Junghans on Jul 16 2017, 00:54.
Merge branch 'cmake' of github.com:junghans/lammps into cmake
fdb5ccefc702
·Richard Berger on Jul 16 2017, 00:47.
add support for MEAM
629f1129150d
·Christoph Junghans on Jul 16 2017, 00:44.

Jul 15 2017

Add basic KOKKOS support to CMake build
acd315e97a7c
·Richard Berger on Jul 15 2017, 22:33.
Merge branch 'cmake' of github.com:junghans/lammps into cmake
b15f75d37b10
·Richard Berger on Jul 15 2017, 05:08.
Added USER-OMP support to CMake build
5e841bfe1522
·Richard Berger on Jul 15 2017, 05:07.
CreateStyleHeader: use temp file
d079b2f758fe
·Christoph Junghans on Jul 15 2017, 02:37.
cmake: fix install
54f2b02ac813
·Christoph Junghans on Jul 15 2017, 02:33.
added ENABLE_ALL option
0a6e9c8bf676
·Christoph Junghans on Jul 15 2017, 01:41.
Add CMake support for more packages
b85979503ffc
·Richard Berger on Jul 15 2017, 01:19.
Merge branch 'cmake' of github.com:junghans/lammps into cmake
c7e218f31081
·Richard Berger on Jul 15 2017, 01:06.
Added style header generation with CMake
335ef11a7bf5
·Richard Berger on Jul 15 2017, 00:49.

Jul 14 2017

add support for KSPACE
d5dcb3d32930
·Christoph Junghans on Jul 14 2017, 23:55.
add support for LAMMPS_GZIP
c07adac22d57
·Christoph Junghans on Jul 14 2017, 22:49.
fix LAMMPS_PNG
e4e12521522b
·Christoph Junghans on Jul 14 2017, 22:44.
cmake: collect link libs
842dc1b58c4b
·Christoph Junghans on Jul 14 2017, 22:21.
Add LAMMPS_LIB_SOURCE_DIR variable in CMakeLists.txt
a566419ca691
·Richard Berger on Jul 14 2017, 11:36.
Clean up CMakeList.txt by introducing LAMMPS_SOURCE_DIR variable
fdd3d802f06e
·Richard Berger on Jul 14 2017, 11:00.
Add PNG library detection to CMakeList.txt
a86b0d4c1b3e
·Richard Berger on Jul 14 2017, 10:53.
cmake: add support for REAX and hence Fortran
7f1789a0c44c
·Christoph Junghans on Jul 14 2017, 07:30.
cmake: furhter improvments
bfb449cec978
·Christoph Junghans on Jul 14 2017, 06:54.

Jul 13 2017

cmake: initial commit
6b19016deb3e
·Christoph Junghans on Jul 13 2017, 00:23.

Jul 6 2017

patch 6Jul17
433937994877
·Steve Plimpton on Jul 6 2017, 21:58.
Merge pull request #564 from lammps/fix-external
87af3b1fd982
·sjplimp / GitHub on Jul 6 2017, 16:58.
whitespace cleanup
042397120500
·Axel Kohlmeyer on Jul 6 2017, 06:24.
remove code without effect
4ee7c6f5caa8
·Axel Kohlmeyer on Jul 6 2017, 06:23.
correct comment for Fix::ev_setup()
7f63c09667ff
·Axel Kohlmeyer on Jul 6 2017, 04:35.
fix bug reported by richard berger via https://ci.lammps.
a5234d7aeaf5
·Axel Kohlmeyer on Jul 6 2017, 04:34.

Jul 5 2017

Merge pull request #562 from lammps/fix-external
be8360ac4bd8
·sjplimp / GitHub on Jul 5 2017, 22:46.
make old_velocities allocation safer while retaining the test for nlocal
4de9cec1b63b
·Axel Kohlmeyer on Jul 5 2017, 22:22.
remove dead code
09ad29342555
·Axel Kohlmeyer on Jul 5 2017, 21:04.
safer handling of processors w/o local atoms
e625e7917190
·Axel Kohlmeyer on Jul 5 2017, 21:04.
changes requested by @sjplimp
f1088a5003dd
·Axel Kohlmeyer on Jul 5 2017, 21:03.
additional fix external hooks for calling programs
ea4f16bd79df
·Steve Plimpton on Jul 5 2017, 18:01.

Jul 3 2017

Merge pull request #559 from lammps/fortran3
d0a397d6cb2e
·sjplimp / GitHub on Jul 3 2017, 22:50.
3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
f670dba3d019
·Steve Plimpton on Jul 3 2017, 22:24.
Merge pull request #524 from martok/package-meamc
6fc0a94e8783
·sjplimp / GitHub on Jul 3 2017, 20:30.
Merge pull request #558 from lammps/intel
5c0c8bb4cdbc
·sjplimp / GitHub on Jul 3 2017, 20:25.
Merge pull request #544 from akohlmey/tip4p-triclinic
9eeb97b039f7
·sjplimp / GitHub on Jul 3 2017, 20:24.
add authors tag to pull request template
9ca9b5e2ffbd
·Axel Kohlmeyer on Jul 3 2017, 18:06.
correct example inputs for recent changes to create_bonds command
db73eca29f59
·Axel Kohlmeyer on Jul 3 2017, 17:43.
make USER-INTEL compilable again with gcc and without OpenMP active
2d1941ed9b16
·Axel Kohlmeyer on Jul 3 2017, 17:33.
memory allocation bugfix for USER-INTEL pppm from M Brown
e634c5a2dec8
·Steve Plimpton on Jul 3 2017, 16:53.

Jul 2 2017

remove some dead code and prune argument lists accordingly
22f3db472321
·Axel Kohlmeyer on Jul 2 2017, 00:16.

Jul 1 2017

remove unused variables
a1574fc03d87
·Axel Kohlmeyer on Jul 1 2017, 23:55.
avoid repeated computation of deltaik and deltajk, calls to pow()
d68fb1cbb82d
·Axel Kohlmeyer on Jul 1 2017, 23:49.
another speedup by folding dsij() into meam_force()
060e32973ef9
·Axel Kohlmeyer on Jul 1 2017, 23:07.
fold screen() function into getscreen() and avoid some repeated operations
a4a15f24bdc1
·Axel Kohlmeyer on Jul 1 2017, 00:44.

Jun 30 2017

Merge pull request #557 from lammps/create-bonds
883b7aaa0efc
·sjplimp / GitHub on Jun 30 2017, 22:18.
update or create example outputs for meam and meam/c
1fff30af90e7
·Axel Kohlmeyer on Jun 30 2017, 21:30.
add backward compatibility item to pull request template
a490e04d2402
·Axel Kohlmeyer on Jun 30 2017, 21:07.
spell-check new additions to create_bonds doc page
b445f8eadf67
·Axel Kohlmeyer on Jun 30 2017, 20:59.
Merge pull request #554 from jewettaij/master
b79044d4f60f
·sjplimp / GitHub on Jun 30 2017, 19:47.
add single options to create_bonds command
711afe5062ff
·Steve Plimpton on Jun 30 2017, 19:30.
Merge pull request #553 from Pakketeretet2/USER-MANIFOLD-gaussian-bump
3bf2c602765f
·sjplimp / GitHub on Jun 30 2017, 19:08.
Merge pull request #550 from stanmoore1/kokkos_leakfix
d5119b2d753a
·sjplimp / GitHub on Jun 30 2017, 19:08.
Merge pull request #547 from akohlmey/collected-bugfixes
b2b621a2e18b
·sjplimp / GitHub on Jun 30 2017, 19:08.
Merge pull request #545 from akohlmey/issue-and-pull-request-templates
b5250d11f63c
·sjplimp / GitHub on Jun 30 2017, 19:06.
performance improvement through moving inlinable functions to header file
9dad95d10140
·Axel Kohlmeyer on Jun 30 2017, 19:04.
update documentation for nb3/harmonic pair style according to e-mail to lammps…
f6faad335cf5
·Axel Kohlmeyer on Jun 30 2017, 17:37.
Move stateless functions to separate module, improve style
55487047006f
·Sebastian Hütter on Jun 30 2017, 15:37.
Re-Run clang-format
e0939ac79577
·Sebastian Hütter on Jun 30 2017, 12:28.

Jun 29 2017

consolidate and update error message and read_data documentation for the…
d5921e9fb9e8
·Axel Kohlmeyer on Jun 29 2017, 22:30.
change the handling of reading "extra XXX per atom", so that the final choice…
aa3f4b76905b
·Axel Kohlmeyer on Jun 29 2017, 22:09.
new keywords for read_data: extra/X/per/atoms + changes to docs
38075455b674
·Andrew Jewett on Jun 29 2017, 02:55.
Revert "added feature to write_data.cpp to support "extra bonds" (angles…
fa3063546542
·Andrew Jewett on Jun 29 2017, 02:48.

Jun 28 2017

added feature to write_data.cpp to support "extra bonds" (angles,dihedrals…
0c2f7c74be34
·Andrew Jewett on Jun 28 2017, 23:12.
Replaced std::fabs with fabs.
91bce7ccf95e
·Stefan Paquay on Jun 28 2017, 15:48.
consistently check for all per-atom-type masses being set only when per-atom…
d0470799ac8b
·Axel Kohlmeyer on Jun 28 2017, 12:26.

Jun 27 2017

Updated Gaussian bump so that it has a better taper function.
076990c28a67
·Stefan Paquay on Jun 27 2017, 22:48.
remove non-ascii characters and spell check
661e51b6079c
·Axel Kohlmeyer on Jun 27 2017, 06:38.
use itemized list instead of paragraphs for links at the top
d076040471ca
·Axel Kohlmeyer on Jun 27 2017, 06:24.
more formatting issues addressed
2f9c0a3b8efd
·Axel Kohlmeyer on Jun 27 2017, 06:23.
update formatting for contributing ToC
b9d213ee2bfb
·Axel Kohlmeyer on Jun 27 2017, 06:21.
contributing guidelines, issue and pull request template are now feature…
fa3c7727e103
·Axel Kohlmeyer on Jun 27 2017, 06:17.

Jun 26 2017

Remove clean_copy function from pair_vashishta_kokkos
9fec8a0470bd
·Stan Moore on Jun 26 2017, 18:56.
Fixing memory leak in Kokkos neighborlist
b8897765572e
·Stan Moore on Jun 26 2017, 18:51.
Change indexing of remaining variables and locals
8fca667e4b7f
·Sebastian Hütter on Jun 26 2017, 18:09.
Merge branch 'collected-bugfixes' of github.com:akohlmey/lammps into collected…
f7077d96726e
·Axel Kohlmeyer on Jun 26 2017, 17:27.
make USER-INTEL compilable again with gcc and without OpenMP active
f89a7266bfef
·Axel Kohlmeyer on Jun 26 2017, 05:57.

Historymaster7605f72c9a3e484515da9b1…

Jul 17 2017

Jul 16 2017

Jul 15 2017

Jul 14 2017

Jul 13 2017

Jul 6 2017

Jul 5 2017

Jul 3 2017

Jul 2 2017

Jul 1 2017

Jun 30 2017

Jun 29 2017

Jun 28 2017

Jun 27 2017

Jun 26 2017

History
master7605f72c9a3e484515da9b1…