Diffusion lammps cbfb07e1a3d1

update lib/qmmm with files from carlo
cbfb07e1a3d1
Actions

Authored by Axel Kohlmeyer <akohlmey@gmail.com> on Jul 8 2016, 18:05.

Description

update lib/qmmm with files from carlo

Details

Committed

Axel Kohlmeyer <akohlmey@gmail.com>

Jul 8 2016, 18:05

Pushed

junge

Oct 6 2016, 16:49

Parents

rLAMMPS10e059196cd1: Merge branch 'lammps-icms' into merge-qe-qmmm

Branches

Unknown

Tags

Unknown

Event Timeline

Axel Kohlmeyer <akohlmey@gmail.com> committed rLAMMPScbfb07e1a3d1: update lib/qmmm with files from carlo (authored by Axel Kohlmeyer <akohlmey@gmail.com>).Jul 8 2016, 18:05

Changes (45)

		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