Diffusion lammps c7e4cf7d332b

Merge branch 'merge-qe-qmmm' into lammps-icms
c7e4cf7d332b
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Authored by Axel Kohlmeyer <akohlmey@gmail.com> on Jul 12 2016, 23:57.

Description

Merge branch 'merge-qe-qmmm' into lammps-icms

This closes #112

Details

Committed

Axel Kohlmeyer <akohlmey@gmail.com>

Jul 12 2016, 23:57

Pushed

junge

Oct 6 2016, 16:49

Parents

rLAMMPSbbb642bfb724: more cleanup and bugifxes for fix qmmm. use proper indexing by atom tag.
rLAMMPS8067fedbdf95: update figures for dihedral spherical and general dihedrals. move the latter to…

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Axel Kohlmeyer <akohlmey@gmail.com> committed rLAMMPSc7e4cf7d332b: Merge branch 'merge-qe-qmmm' into lammps-icms (authored by Axel Kohlmeyer <akohlmey@gmail.com>).Jul 12 2016, 23:57

Merged Changes

Commit	Author	Details	Committed
bbb642bfb724	Axel Kohlmeyer	more cleanup and bugifxes for fix qmmm. use proper indexing by atom tag.	Jul 12 2016
69194a748d14	Axel Kohlmeyer	fix bug in assigning covalent radii for qm/mm. cleanups. more message tags	Jul 12 2016
c4529dc00a4d	Axel Kohlmeyer	Merge branch 'lammps-icms' into merge-qe-qmmm	Jul 10 2016
cbfb07e1a3d1	Axel Kohlmeyer	update lib/qmmm with files from carlo	Jul 8 2016
10e059196cd1	Axel Kohlmeyer	Merge branch 'lammps-icms' into merge-qe-qmmm	Jul 8 2016
7b1ace6890c9	Axel Kohlmeyer	significantly simplify and clean up EC support code in fix qmmm. reduce memory…	Jul 8 2016
511c8f202148	Axel Kohlmeyer	first pass of refactoring for fix qmmm.	Jul 8 2016
f18138ccacdd	Axel Kohlmeyer	import code for fix qmmm as provided by carlo & co.	Jul 8 2016

Changes (47)

		Path
M		lib/qmmm/README
A	(dir)	lib/qmmm/example-ec/
A		lib/qmmm/example-ec/README
A	(dir)	lib/qmmm/example-ec/mm-master/
P		lib/qmmm/example-ec/mm-master/data.water Copied from lib/qmmm/example1/mm-master/data.water
P		lib/qmmm/example-ec/mm-master/water.in Copied from lib/qmmm/example1/mm-master/water.in
A	(dir)	lib/qmmm/example-ec/mm-slave/
A		lib/qmmm/example-ec/mm-slave/data.single_water
P		lib/qmmm/example-ec/mm-slave/water_single.in Copied from lib/qmmm/example1/mm-slave/water_single.in
A	(dir)	lib/qmmm/example-ec/qm-pw/
A	(dir)	lib/qmmm/example-ec/qm-pw/pseudo/
A		lib/qmmm/example-ec/qm-pw/pseudo/H.blyp-vbc.UPF
P		lib/qmmm/example-ec/qm-pw/pseudo/H.pbe-van_ak.UPF Copied from lib/qmmm/example1/qm-pw/pseudo/H.pbe-van_ak.UPF
A		lib/qmmm/example-ec/qm-pw/pseudo/O.blyp-mt.UPF
P		lib/qmmm/example-ec/qm-pw/pseudo/O.pbe-van_bm.UPF Copied from lib/qmmm/example1/qm-pw/pseudo/O.pbe-van_bm.UPF
P		lib/qmmm/example-ec/qm-pw/water.in Copied from lib/qmmm/example1/qm-pw/water.in
P		lib/qmmm/example-ec/qmmm.inp Copied from lib/qmmm/example1/qmmm.inp
A	(dir)	lib/qmmm/example-mc/
A		lib/qmmm/example-mc/README
V	(dir)	lib/qmmm/{example-mc/mm-master/ ← example1/mm-master}
V		lib/qmmm/{example-mc ← example1}/mm-master/data.water
V		lib/qmmm/{example-mc ← example1}/mm-master/water.in
V	(dir)	lib/qmmm/{example-mc/mm-slave/ ← example1/mm-slave}
V		lib/qmmm/{example-mc ← example1}/mm-slave/data.single_water
V		lib/qmmm/{example-mc ← example1}/mm-slave/water_single.in
V	(dir)	lib/qmmm/{example-mc/qm-pw/ ← example1/qm-pw}
V	(dir)	lib/qmmm/{example-mc/qm-pw/pseudo/ ← example1/qm-pw/pseudo}
V		lib/qmmm/{example-mc ← example1}/qm-pw/pseudo/H.pbe-van_ak.UPF
V		lib/qmmm/{example-mc ← example1}/qm-pw/pseudo/O.pbe-van_bm.UPF
V		lib/qmmm/{example-mc ← example1}/qm-pw/water.in
V		lib/qmmm/{example-mc ← example1}/qmmm.inp
D		lib/qmmm/example1
V	(dir)	lib/qmmm/{example1/mm-master/ → example-mc/mm-master}
P		lib/qmmm/example1/mm-master/data.water Deleted after being copied to multiple locations: lib/qmmm/example-ec/mm-master/data.water lib/qmmm/example-mc/mm-master/data.water
P		lib/qmmm/example1/mm-master/water.in Deleted after being copied to multiple locations: lib/qmmm/example-ec/mm-master/water.in lib/qmmm/example-mc/mm-master/water.in
V	(dir)	lib/qmmm/{example1/mm-slave/ → example-mc/mm-slave}
V		lib/qmmm/{example1 → example-mc}/mm-slave/data.single_water
P		lib/qmmm/example1/mm-slave/water_single.in Deleted after being copied to multiple locations: lib/qmmm/example-ec/mm-slave/water_single.in lib/qmmm/example-mc/mm-slave/water_single.in
V	(dir)	lib/qmmm/{example1/qm-pw/ → example-mc/qm-pw}
V	(dir)	lib/qmmm/{example1/qm-pw/pseudo/ → example-mc/qm-pw/pseudo}
P		lib/qmmm/example1/qm-pw/pseudo/H.pbe-van_ak.UPF Deleted after being copied to multiple locations: lib/qmmm/example-ec/qm-pw/pseudo/H.pbe-van_ak.UPF lib/qmmm/example-mc/qm-pw/pseudo/H.pbe-van_ak.UPF
P		lib/qmmm/example1/qm-pw/pseudo/O.pbe-van_bm.UPF Deleted after being copied to multiple locations: lib/qmmm/example-ec/qm-pw/pseudo/O.pbe-van_bm.UPF lib/qmmm/example-mc/qm-pw/pseudo/O.pbe-van_bm.UPF
P		lib/qmmm/example1/qm-pw/water.in Deleted after being copied to multiple locations: lib/qmmm/example-ec/qm-pw/water.in lib/qmmm/example-mc/qm-pw/water.in
P		lib/qmmm/example1/qmmm.inp Deleted after being copied to multiple locations: lib/qmmm/example-ec/qmmm.inp lib/qmmm/example-mc/qmmm.inp
M		lib/qmmm/pwqmmm.c
M		src/USER-QMMM/fix_qmmm.cpp
M		src/USER-QMMM/fix_qmmm.h