srtlg / symmetrize-xyz

some helpers symmetrizing molecule geometries

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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

About

some helpers symmetrizing molecule geometries


Languages

Language:Fortran 90.1%Language:Python 9.9%