GitHub - srtlg/symmetrize-xyz: some helpers symmetrizing molecule geometries

srtlg / symmetrize-xyz Public

Notifications You must be signed in to change notification settings
Fork 1
Star 6

some helpers symmetrizing molecule geometries

Notifications

Name		Name	Last commit message	Last commit date
Latest commit History 13 Commits
README		README
elements.py		elements.py
follow_vibdisp.py		follow_vibdisp.py
modify_xyz.py		modify_xyz.py
setup.py		setup.py
symmetrize_xyz.py		symmetrize_xyz.py
symmol.f90		symmol.f90
symmol.pyf		symmol.pyf
tests.py		tests.py
xyz_n.py		xyz_n.py

Repository files navigation

BUILDING

python setup.py build_ext --inplace


USAGE


cat>methylene.xyz<<EOF
 C        0.000  0.000  -0.158
 H       -0.857  0.000   0.57
 H        0.857  0.000   0.56
EOF

python symmetrize_xyz.py methylene.xyz 0.03 C2v

cat methylene-C2h.xyz


python modify_xyz.py methylene.xyz origin 0 rotx 90
6 0.000000 0.000000 0.000000
1 -0.857000 -0.728000 0.000000
1 0.857000 -0.718000 0.000000


python follow_vibdisp.py exc1-freq.out -n 20 -s 0.01 -c > exc1-freq-m0.xyz