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Diffusion lammps (runner) Graph

lammps/src/USER-QMMM
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CommitAuthorDetailsCommitted
20bb47e06a1fAxel Kohlmeyer
Merge remote branch 'lammps-ro/master' into lammps-icms 
Apr 5 2014
b3fdf339f0f2sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11721 f3b2605a-c512-4ea7… 
Apr 5 2014
f25352e867d2sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11708 f3b2605a-c512-4ea7… 
Apr 4 2014
f1feacdafd31Axel Kohlmeyer
fix some trivial formatting issues flagged by clang++ 
Feb 7 2014
5e9f4c81305fAxel Kohlmeyer
fix compilation of USER-QMMM for 64-bit atom tags 
Jan 24 2014
a786145b9152Axel Kohlmeyer
more accurate memory use estimate 
Oct 19 2013
3114e841d095Axel Kohlmeyer
fix format string 
Oct 11 2013
c46d035229f6Axel Kohlmeyer
add verbosity flag and formalize output 
Oct 10 2013
8ede71730825Axel Kohlmeyer
bugfix when calling quicksort 
Oct 10 2013
9a210081695cAxel Kohlmeyer
more refactoring. move exchange_forces() to a more suitable location. 
Oct 7 2013
ba6891e9e09fAxel Kohlmeyer
flow of control for QM/MM confirmed. cleanups. 
Oct 7 2013
d94cccd40b4cAxel Kohlmeyer
set up basic flow of control and remove excess dead code 
Oct 7 2013
ffe7008c38c4Axel Kohlmeyer
only exchange QM atom info for now 
Oct 6 2013
251a2063eff6Axel Kohlmeyer
use message tags for intra QM/MM messages 
Oct 6 2013
5130f5b6a6fbAxel Kohlmeyer
trigger post update hook 
Oct 3 2013
e8e57d13dd9eAxel Kohlmeyer
small improvement. exchange some coordinates 
Oct 2 2013
1b978aad0f80Axel Kohlmeyer
prepare having two hash tables. fix force conversion. 
Oct 2 2013
20da1eaef276Axel Kohlmeyer
correct bug with unit setting checks 
Oct 2 2013
ae7cdb3cb426Axel Kohlmeyer
add (incomplete) qmmm code as user package 
Oct 2 2013
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