Description
Describe the bug
A clear and concise description of what the bug is.
KeyError Traceback (most recent call last)
/nfs/scistore14//timesoap/SOAPify/Examples/timeSOAP.ipynb Cell 7 line 2
24 slide = 1
26 return nAt, timedSOAP, np.diff(timedSOAP.T, axis=-1)
---> 29 nAtoms, tSOAP, dtSOAP = getTimeSOAP(soapFileName, trajAddress)
/nfs/scistore14//timesoap/SOAPify/Examples/timeSOAP.ipynb Cell 7 line 6
4 print(f)
5 ds = f[f"/SOAP/{trajAddress}"]
----> 6 fillSettings = getSOAPSettings(ds)
7 print(fillSettings)
8 print(ds.shape)
File ~/software/soapify/lib/python3.10/site-packages/SOAPify/utils.py:345, in getSOAPSettings(fitsetData)
328 """Gets the settings of the SOAP calculation
329
330 you can feed directly this output to :func:fillSOAPVectorFromdscribe
(...)
342
343 """
344 print(fitsetData)
--> 345 lmax = fitsetData.attrs["l_max"]
346 nmax = fitsetData.attrs["n_max"]
347 symbols, atomicSlices = getSlicesFromAttrs(fitsetData.attrs)
...
File h5py/_objects.pyx:55, in h5py._objects.with_phil.wrapper()
File h5py/h5a.pyx:80, in h5py.h5a.open()
KeyError: "Can't open attribute (can't locate attribute: 'l_max')"
Additional context
I use "wget https://github.com/GMPavanLab/dynNP/releases/download/V1.0-trajectories/ico309.hdf5" and put the data file in the same directory with "trajAddress = './' .