Diffusion lammps (efficient_neuronet) History

lammps/tools
efficient_neuroneta46098c899828a1bd380ff5…

Aug 28 2016

Needed to add some ugly hack in order to handle non-ASCII characters in both…
6a199236de91
·Axel Kohlmeyer on Aug 28 2016, 22:49.
add more comments, use correct PR submitter, some cleanup
afd94e2d3bcb
·Axel Kohlmeyer on Aug 28 2016, 12:43.
apply utf-8 encoding to json data received from github. some comments.
9a05bdd795b2
·Axel Kohlmeyer on Aug 28 2016, 05:30.
made the detection of pull request assignees more robust
6bc46748788f
·Axel Kohlmeyer on Aug 28 2016, 05:11.

Aug 27 2016

change default to verbose for pending-pulls.py script
de3e324f7e40
·Axel Kohlmeyer on Aug 27 2016, 23:09.
add python script allowing steve to poll and process pending pull requests from…
485a86b4bb46
·Axel Kohlmeyer on Aug 27 2016, 07:45.

Jun 13 2016

update ch2lmp README for recent changes and strip trailing whitespace
fa23218aa8dd
·Axel Kohlmeyer on Jun 13 2016, 21:25.
Fix off-by-one bug reported on lammps-users
111777c6f68b
·Axel Kohlmeyer on Jun 13 2016, 20:31.

Jun 1 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
7b8a96ee8cef
·Axel Kohlmeyer on Jun 1 2016, 12:35.

May 31 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15068 f3b2605a-c512-4ea7…
d7c50255302f
·sjplimp on May 31 2016, 15:58.

May 12 2016

do not try to extract removed folders
95e2ada933bd
·Axel Kohlmeyer on May 12 2016, 00:38.

May 11 2016

update scripts for precompiled packages for new doc structure
e8653342d8b2
·Axel Kohlmeyer on May 11 2016, 23:20.

Apr 27 2016

redo suppressions for valgrind
f3e746d501d6
·Axel Kohlmeyer on Apr 27 2016, 21:12.

Apr 13 2016

disable building delta rpms
2a8c1add904a
·Axel Kohlmeyer on Apr 13 2016, 16:57.

Mar 11 2016

remove obsolete code
739b14fae00f
·Axel Kohlmeyer on Mar 11 2016, 21:43.
remove duplicate copy of fastdep tool.
bce9b641f44e
·Axel Kohlmeyer on Mar 11 2016, 12:45.

Mar 8 2016

remove bogus include and fix path separator bug
ec96d05bc174
·Axel Kohlmeyer on Mar 8 2016, 13:34.
rewrite fastdep in C, some optimizations added and windows compatibility(?)
f5d7fdd19a73
·Axel Kohlmeyer on Mar 8 2016, 13:18.

Mar 6 2016

use the new fastdep tool for dependencies
749ac0560f7e
·Axel Kohlmeyer on Mar 6 2016, 16:55.

Feb 27 2016

adapt mkdep.c for building LAMMPS
41d65eedf498
·Axel Kohlmeyer on Feb 27 2016, 15:58.
import mkdep.c from the linux 2.4 kernel source
ee999707937c
·Axel Kohlmeyer on Feb 27 2016, 15:09.

Feb 6 2016

fix typo in excluding user-vtk
5a53d7be5167
·Axel Kohlmeyer on Feb 6 2016, 15:36.
exclude user-vtk from package builds
fb6fbe8c8372
·Axel Kohlmeyer on Feb 6 2016, 15:23.

Jan 15 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14448 f3b2605a-c512-4ea7…
bfa988207ef5
·sjplimp on Jan 15 2016, 16:39.
add message about changes
7e1972ef8bd1
·Axel Kohlmeyer on Jan 15 2016, 04:41.
add a warning, if parameters for nonbonded are missing.
a1e6d7d24fd9
·Axel Kohlmeyer on Jan 15 2016, 04:33.
support marker IMPROPERS in addition to IMPROPER
dc4012974610
·Axel Kohlmeyer on Jan 15 2016, 01:20.

Jan 3 2016

added new (fast/small) test example for PCFF with ignore flag set
f5cf3008dd79
·Axel Kohlmeyer on Jan 3 2016, 22:21.

Dec 16 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1aeecfb0cfcf
·Axel Kohlmeyer on Dec 16 2015, 13:31.

Dec 15 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14367 f3b2605a-c512-4ea7…
074d5962c8c6
·sjplimp on Dec 15 2015, 16:59.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14366 f3b2605a-c512-4ea7…
5f802f86b54f
·sjplimp on Dec 15 2015, 16:59.

Nov 23 2015

update webpages for recent changes and newly supported distributions
b1df2f770556
·Axel Kohlmeyer on Nov 23 2015, 22:35.

Nov 20 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
d7e8881d1577
·Axel Kohlmeyer on Nov 20 2015, 12:52.

Nov 19 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14269 f3b2605a-c512-4ea7…
b857237fef0f
·sjplimp on Nov 19 2015, 16:34.

Nov 3 2015

Determine vendor and release more reliably for newer Fedora releases
d30955e5b329
·Axel Kohlmeyer on Nov 3 2015, 23:31.

Oct 31 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1e9a4cc4b808
·Axel Kohlmeyer on Oct 31 2015, 15:54.

Oct 30 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14219 f3b2605a-c512-4ea7…
0aa77408f808
·sjplimp on Oct 30 2015, 20:46.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14218 f3b2605a-c512-4ea7…
01e0beda67a0
·sjplimp on Oct 30 2015, 20:44.

Oct 27 2015

correct bug in cleanup script and update permissions accordingly
3bbba19e854a
·Axel Kohlmeyer on Oct 27 2015, 12:07.
remove executable flag from makefiles
f634a5e14053
·Axel Kohlmeyer on Oct 27 2015, 03:41.

Oct 24 2015

rephrase msi2lmp force field error message
86948924ca6c
·Axel Kohlmeyer on Oct 24 2015, 07:20.
update reference data for current version of msi2lmp and LAMMPS
97cd8b401e07
·Axel Kohlmeyer on Oct 24 2015, 07:15.
add opls-aa test with decane molecules
adfaeadf6376
·Axel Kohlmeyer on Oct 24 2015, 06:55.
step version number and document changes
104d5890b2e1
·Axel Kohlmeyer on Oct 24 2015, 06:53.
add CT-CT-CT-CT torsion parameter to the OPLS/AA force field file
94618089ad2c
·Axel Kohlmeyer on Oct 24 2015, 05:31.

Oct 16 2015

update RPM build instructions and spec file for Fedora 23
f19a7fa99ca5
·Axel Kohlmeyer on Oct 16 2015, 21:27.

Sep 25 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
8ccb8bfd6668
·Axel Kohlmeyer on Sep 25 2015, 15:52.

Sep 24 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14057 f3b2605a-c512-4ea7…
2ed7d366a693
·sjplimp on Sep 24 2015, 22:16.

Aug 28 2015

do not build pre-compiled packages with hdf5 support for now
37ed9409a7c2
·Axel Kohlmeyer on Aug 28 2015, 20:50.

Aug 20 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
e5f316ecf1f8
·Axel Kohlmeyer on Aug 20 2015, 13:42.

Aug 19 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13902 f3b2605a-c512-4ea7…
16eed7a05366
·sjplimp on Aug 19 2015, 16:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13900 f3b2605a-c512-4ea7…
7be9bc38a26c
·sjplimp on Aug 19 2015, 16:33.

Aug 15 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
650bc50f5ce9
·Axel Kohlmeyer on Aug 15 2015, 12:53.

Aug 14 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13881 f3b2605a-c512-4ea7…
24bf97204bbf
·sjplimp on Aug 14 2015, 16:56.

Aug 6 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
51072805199b
·Axel Kohlmeyer on Aug 6 2015, 06:51.

Aug 4 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13833 f3b2605a-c512-4ea7…
d7e358c35978
·sjplimp on Aug 4 2015, 22:56.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13826 f3b2605a-c512-4ea7…
b0dec93ffb44
·sjplimp on Aug 4 2015, 20:54.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13825 f3b2605a-c512-4ea7…
57ed47000346
·sjplimp on Aug 4 2015, 20:48.

Jul 28 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
6c8830b82800
·Axel Kohlmeyer on Jul 28 2015, 19:26.

Jul 27 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13730 f3b2605a-c512-4ea7…
d58afbcc48fa
·sjplimp on Jul 27 2015, 16:58.

Jul 16 2015

tweaks for memory info on windws and cross compilation
6cb173f5db99
·Axel Kohlmeyer on Jul 16 2015, 23:20.

Jun 27 2015

update handling of PATH environment to no longer kill it if too long
b0f70de6f5bf
·Axel Kohlmeyer on Jun 27 2015, 21:22.

Jun 16 2015

where did the intel package examples go?
cfdc159e3920
·Axel Kohlmeyer on Jun 16 2015, 22:25.
there are no intel examples anymore which breaks cross-compilation
4e8b188ad073
·Axel Kohlmeyer on Jun 16 2015, 21:19.

Apr 16 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
927ba9de2a5d
·Axel Kohlmeyer on Apr 16 2015, 03:51.

Apr 14 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13410 f3b2605a-c512-4ea7…
dce226f16403
·sjplimp on Apr 14 2015, 16:18.

Apr 9 2015

without kokkos we do not need hwloc
4741a42cfe15
·Axel Kohlmeyer on Apr 9 2015, 00:01.

Apr 8 2015

revert handling of the kokkos package completely
fe18b8739dbf
·Axel Kohlmeyer on Apr 8 2015, 23:19.
new attempt to fully disable kokkos for now
33e8964da417
·Axel Kohlmeyer on Apr 8 2015, 22:59.
KOKKOS is still considered too experimental for production builds
cbfba847b41c
·Axel Kohlmeyer on Apr 8 2015, 00:19.

Apr 7 2015

RPM specfile macro magic to select when we can try to include KOKKOS
574c6f01376a
·Axel Kohlmeyer on Apr 7 2015, 22:22.
compile KOKKOS package into lammps for windows.
45b258605c79
·Axel Kohlmeyer on Apr 7 2015, 21:30.
include high-precision timers for KOKKOS
9b6d8caf4329
·Axel Kohlmeyer on Apr 7 2015, 11:25.
allow including the OpenMP version of the KOKKOS package
09469dd93435
·Axel Kohlmeyer on Apr 7 2015, 03:42.

Mar 18 2015

update scripts and information for building pre-compiled packages
69aacfb4515c
·Axel Kohlmeyer on Mar 18 2015, 20:14.

Mar 13 2015

adjust spec file for building rpms to handle new master makefile
96b60c7aea9d
·Axel Kohlmeyer on Mar 13 2015, 19:36.

Feb 25 2015

exclude new USER-QUIP package from build process due to external lib
0c8505ac3b4c
·Axel Kohlmeyer on Feb 25 2015, 23:22.

Feb 4 2015

update for OpenSuSE 13.2
31b8f8606c4f
·Axel Kohlmeyer on Feb 4 2015, 21:04.

Jan 15 2015

more support for static compilation with cross-compiler.
e1ae2b2e65c9
·Axel Kohlmeyer on Jan 15 2015, 22:27.
update of windows installer webpage
c8b38c5d45b6
·Axel Kohlmeyer on Jan 15 2015, 19:39.

Jan 14 2015

attempt to link even more libraries statically
af85b837036b
·Axel Kohlmeyer on Jan 14 2015, 23:06.
link jpeg, png and zlib statically into windows binaries
cdbb71e1aaaf
·Axel Kohlmeyer on Jan 14 2015, 22:45.

Jan 12 2015

update for recent OS versions and LAMMPS versions
c35a10dfb765
·Axel Kohlmeyer on Jan 12 2015, 23:24.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
fc6be0ef348a
·Axel Kohlmeyer on Jan 12 2015, 16:02.

Jan 9 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12924 f3b2605a-c512-4ea7…
d510bb54ef32
·sjplimp on Jan 9 2015, 18:04.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12922 f3b2605a-c512-4ea7…
b92650b91805
·sjplimp on Jan 9 2015, 17:58.

Dec 23 2014

mention that USER-INTEL is excluded as it requires a new intel compiler
279c39fb4619
·Axel Kohlmeyer on Dec 23 2014, 16:03.
have to disable user-intel from RPM builds since requires intel compiler
11533ea7590e
·Axel Kohlmeyer on Dec 23 2014, 14:30.

Nov 26 2014

update status message
e0aab3f64fb3
·Axel Kohlmeyer on Nov 26 2014, 21:33.

Nov 25 2014

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
475aa20270a7
·Axel Kohlmeyer on Nov 25 2014, 21:01.

Nov 24 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12771 f3b2605a-c512-4ea7…
b2e008ee04e4
·sjplimp on Nov 24 2014, 18:12.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12769 f3b2605a-c512-4ea7…
997f7a8845a2
·sjplimp on Nov 24 2014, 18:02.

Nov 21 2014

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
72bf576c1a67
·Axel Kohlmeyer on Nov 21 2014, 16:05.

Nov 20 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12750 f3b2605a-c512-4ea7…
3a10de35be68
·sjplimp on Nov 20 2014, 17:08.

Oct 29 2014

fix file handle leak
1c8a91295701
·Axel Kohlmeyer on Oct 29 2014, 21:15.
safer parsing of force field data
e5aebaf21269
·Axel Kohlmeyer on Oct 29 2014, 21:15.

Sep 26 2014

update build scripts for steve's make system updates
838ca5f5d3f2
·Axel Kohlmeyer on Sep 26 2014, 22:01.
adjusted rpm building README for CentOS 7
63314dc5bf34
·Axel Kohlmeyer on Sep 26 2014, 19:38.

Sep 12 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12504 f3b2605a-c512-4ea7…
89c7a5df328b
·sjplimp on Sep 12 2014, 16:13.
add test case for larger system names
60d5b70bdd0b
·Axel Kohlmeyer on Sep 12 2014, 09:30.

lammps/toolsefficient_neuroneta46098c899828a1bd380ff5…

Aug 28 2016

Aug 27 2016

Jun 13 2016

Jun 1 2016

May 31 2016

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Apr 27 2016

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Dec 16 2015

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Jul 28 2015

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Jan 12 2015

Jan 9 2015

Dec 23 2014

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Nov 24 2014

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Sep 26 2014

Sep 12 2014

lammps/tools
efficient_neuroneta46098c899828a1bd380ff5…