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Diffusion lammps (efficient_neuronet) Graph

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efficient_neuronet

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CommitAuthorDetailsCommitted
85d7e571e310Richard Berger
Add bonds, angles, dihedrals and impropers information to Python wrapper 
Jul 14 2016
ae2194afb0b5Axel Kohlmeyer
allow floating point numbers for compute_modify extra 
Jul 14 2016
81879899299dRichard Berger
Merge remote-tracking branch 'upstream/lammps-icms' into… 
Jul 14 2016
422062a34006Axel Kohlmeyer
fix typo 
Jul 14 2016
cca89b7cb2ddAxel Kohlmeyer
make fix wall/gran/omp compile again 
Jul 14 2016
8213a5d6e8e5Axel Kohlmeyer
port changes to fix wall/gran to fix wall/gran/omp 
Jul 14 2016
5d0a755ef7a0Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 14 2016
202057838606sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15307 f3b2605a-c512-4ea7… 
Jul 14 2016
35bc617478edsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15306 f3b2605a-c512-4ea7… 
Jul 14 2016
53fbe4558aaeAxel Kohlmeyer
add proper bugfix for uninitialized data issue 
Jul 14 2016
4b186656067asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15305 f3b2605a-c512-4ea7… 
Jul 14 2016
5881c6da6f6csjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15304 f3b2605a-c512-4ea7… 
Jul 14 2016
320a6214f511Axel Kohlmeyer
whitespace cleanup 
Jul 14 2016
f538bd5fc85aAxel Kohlmeyer
fix serious bug in molecule command, where flags were used uninitialized 
Jul 14 2016
c1fb6c967e3dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15303 f3b2605a-c512-4ea7… 
Jul 14 2016
6367c3700bd4sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15302 f3b2605a-c512-4ea7… 
Jul 14 2016
d7032bd8e992Axel Kohlmeyer
Merge branch 'merge-pull-115' into lammps-icms 
Jul 13 2016
6171c774aa49sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15301 f3b2605a-c512-4ea7… 
Jul 13 2016
b3aeb43a93c4sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15300 f3b2605a-c512-4ea7… 
Jul 13 2016
020484f2547bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15299 f3b2605a-c512-4ea7… 
Jul 13 2016
71fe537ebcdfTim Mattox
USER-DPD: move SSA data structures from Neighbor class to NeighList class This… 
Jul 13 2016
1e59f6f1182dAxel Kohlmeyer
update README file for QM/MM library 
Jul 13 2016
f3047583bf19Axel Kohlmeyer
include QM/MM lib folder makefile for intel compilers and MPI 
Jul 13 2016
92e5aae7bb0esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15298 f3b2605a-c512-4ea7… 
Jul 13 2016
53ebd8cfeb5aAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 13 2016
e58791e29d4bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15296 f3b2605a-c512-4ea7… 
Jul 13 2016
e3e7d0280d06sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15295 f3b2605a-c512-4ea7… 
Jul 13 2016
f9047919e8f2sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15294 f3b2605a-c512-4ea7… 
Jul 13 2016
070ca2614844sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15293 f3b2605a-c512-4ea7… 
Jul 13 2016
5783c78f4462sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15292 f3b2605a-c512-4ea7… 
Jul 13 2016
eec4d961c0c9sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15291 f3b2605a-c512-4ea7… 
Jul 13 2016
6ec2346ca0f0sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15290 f3b2605a-c512-4ea7… 
Jul 13 2016
c5aece5b435fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15289 f3b2605a-c512-4ea7… 
Jul 13 2016
0ff512a6da4esjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15288 f3b2605a-c512-4ea7… 
Jul 13 2016
568c530bfe28sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15287 f3b2605a-c512-4ea7… 
Jul 13 2016
3f802d97c9a2sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15286 f3b2605a-c512-4ea7… 
Jul 13 2016
1df9db5091dasjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15285 f3b2605a-c512-4ea7… 
Jul 13 2016
c7e4cf7d332bAxel Kohlmeyer
Merge branch 'merge-qe-qmmm' into lammps-icms 
Jul 12 2016
8067fedbdf95Axel Kohlmeyer
update figures for dihedral spherical and general dihedrals. move the latter to… 
Jul 12 2016
bbb642bfb724Axel Kohlmeyer
more cleanup and bugifxes for fix qmmm. use proper indexing by atom tag. 
Jul 12 2016
69194a748d14Axel Kohlmeyer
fix bug in assigning covalent radii for qm/mm. cleanups. more message tags 
Jul 12 2016
bf9e82105508sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15284 f3b2605a-c512-4ea7… 
Jul 12 2016
afe07ccca651Axel Kohlmeyer
Merge branch 'merge-dihedral-spherical' into lammps-icms 
Jul 12 2016
9998d7f66dc8Axel Kohlmeyer
integrate dihedral style spherical provided by andrew jewett 
Jul 12 2016
dfbecf047fddsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15283 f3b2605a-c512-4ea7… 
Jul 12 2016
cd2fe6f99765Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 12 2016
2812b100322bsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15282 f3b2605a-c512-4ea7… 
Jul 11 2016
c4529dc00a4dAxel Kohlmeyer
Merge branch 'lammps-icms' into merge-qe-qmmm 
Jul 10 2016
8363441a2804Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 10 2016
5ea854de2eaesjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15280 f3b2605a-c512-4ea7… 
Jul 9 2016
4484686077fasjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15279 f3b2605a-c512-4ea7… 
Jul 9 2016
a33753ae6f46sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15278 f3b2605a-c512-4ea7… 
Jul 9 2016
80b6719d686fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15277 f3b2605a-c512-4ea7… 
Jul 9 2016
ee6f9b96211asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15276 f3b2605a-c512-4ea7… 
Jul 9 2016
28faf109808asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15275 f3b2605a-c512-4ea7… 
Jul 9 2016
6bc507cd6aedsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15274 f3b2605a-c512-4ea7… 
Jul 9 2016
18b0426c99cesjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15273 f3b2605a-c512-4ea7… 
Jul 9 2016
cbfb07e1a3d1Axel Kohlmeyer
update lib/qmmm with files from carlo 
Jul 8 2016
10e059196cd1Axel Kohlmeyer
Merge branch 'lammps-icms' into merge-qe-qmmm 
Jul 8 2016
7b1ace6890c9Axel Kohlmeyer
significantly simplify and clean up EC support code in fix qmmm. reduce memory… 
Jul 8 2016
381c13020544Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 8 2016
511c8f202148Axel Kohlmeyer
first pass of refactoring for fix qmmm. 
Jul 8 2016
f18138ccacddAxel Kohlmeyer
import code for fix qmmm as provided by carlo & co. 
Jul 8 2016
cdc9712261c2sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15270 f3b2605a-c512-4ea7… 
Jul 7 2016
3abac37ec9adAxel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 7 2016
5284d2d7df33Axel Kohlmeyer
adjust shear history based /omp pair styles for support of newton pair on 
Jul 7 2016
d5beeb18db3bAxel Kohlmeyer
update colvars library to version 2016-07-05 
Jul 7 2016
526f95e05046sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15269 f3b2605a-c512-4ea7… 
Jul 7 2016
65c1e1640108sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15268 f3b2605a-c512-4ea7… 
Jul 7 2016
fd27214f7d38sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15267 f3b2605a-c512-4ea7… 
Jul 7 2016
10c19a9530b5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15266 f3b2605a-c512-4ea7… 
Jul 7 2016
060d566f7c0cAxel Kohlmeyer
remove some dead code 
Jul 6 2016
9da26677c5b8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15265 f3b2605a-c512-4ea7… 
Jul 6 2016
85cb6786e09asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15264 f3b2605a-c512-4ea7… 
Jul 6 2016
33ae48afa570sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15263 f3b2605a-c512-4ea7… 
Jul 6 2016
6ff366b2fa97Axel Kohlmeyer
Merge branch 'do_ssaAIR_for' of https://github.com/timattox/lammps_USER-DPD… 
Jul 6 2016
e4991d0829f5Axel Kohlmeyer
recover change necessary for lammps-icms that accidentally slipped into upstream 
Jul 6 2016
c82deb679787Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 6 2016
f31a2c940049sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15262 f3b2605a-c512-4ea7… 
Jul 5 2016
34f829c5acc3sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15261 f3b2605a-c512-4ea7… 
Jul 5 2016
742ad5ac508dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15260 f3b2605a-c512-4ea7… 
Jul 5 2016
0c6ca4a0a805Tim Mattox
Move SSA processing for a set of particle pairs into do_ssaAIR_for() Will make… 
Jul 4 2016
83c687ba94acTim Mattox
Cleanup fix shardlow: move some loop invariants out of loops 
Jul 4 2016
2ceea950c5bcTim Mattox
Minor tweaks to fix_shardlow to clarify things for upcoming changes. 
Jul 4 2016
d10914dfd760Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 3 2016
547dd3edc89fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15259 f3b2605a-c512-4ea7… 
Jul 2 2016
e644cfa2aedfAxel Kohlmeyer
Merge branch 'merge-pull-110' into lammps-icms 
Jul 2 2016
b1bea249f194ndtrung
Fixed bugs with three-body gpu styles when the neighbor list's inum is zero (i. 
Jul 2 2016
076464e41187Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Jul 2 2016
0c0691e433ffAxel Kohlmeyer
anticipate change in upstream to avoid conflict with local change 
Jul 2 2016
71f3c4556f54sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15256 f3b2605a-c512-4ea7… 
Jul 2 2016
b8ad2ecd7a97sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15255 f3b2605a-c512-4ea7… 
Jul 2 2016
1a6f8965b309sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15254 f3b2605a-c512-4ea7… 
Jul 2 2016
a329a724b2a5sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15253 f3b2605a-c512-4ea7… 
Jul 2 2016
2a1b47172d47sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15252 f3b2605a-c512-4ea7… 
Jul 2 2016
6f3ac03a0894sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15251 f3b2605a-c512-4ea7… 
Jul 2 2016
88812c44fba8sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15250 f3b2605a-c512-4ea7… 
Jul 2 2016
a99c922a14c6sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15249 f3b2605a-c512-4ea7… 
Jul 2 2016
9656958169dfsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15248 f3b2605a-c512-4ea7… 
Jul 2 2016
8366b354597dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15247 f3b2605a-c512-4ea7… 
Jul 2 2016
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