shnitsel-tools documentation¶
Getting started¶
First install,
pip install shnitsel-tools
then import.
import shnitsel as st
import shnitsel.xarray # Activate accessors
from shnitsel.data.tree import tree_to_frames
Reading data from…¶
…trajectories:
# One of the following:
db = st.read('path/to/Singlet_1/', kind='sharc')
db = st.read('path/to/Newton-X/', kind='nx')
db = st.read('path/to/PyRAI2MD/', kind='pyrai2md')
db = st.read('path/to/ase.db')
# And then:
ds = tree_to_frames(db)
…SHNITSEL-style NetCDF4:
ds = st.read('path/to/dataset.nc')
Saving data to…¶
…NetCDF4:
ds.st.write_shnitsel_file('path/to/dataset.nc')
Select…¶
…a variable:
ds['energy'] # ...or:
ds.energy
…a trajectory:
ds.sel(trajid=1)
…a point in time:
ds.sel(time=1)