Hi,
I've been trying to run the demo example from AQML, and the generation of amons works without any problems. However, when I run the train command it faces a problem with reading the xyz files from the demo. I am using the files that were provided with the tutorial, and I double checked their contents so everything should be fine. The error is below:
Running
aqml -train g7 -test target -p b3lypvdz
gives
Traceback (most recent call last):
File "/home/rafal/bin/anaconda3/lib/python3.9/site-packages/aqml/bin/aqml", line 190, in <module>
obj.run()
File "/home/rafal/bin/anaconda3/lib/python3.9/site-packages/cml/algo/aqml.py", line 582, in run
obj = cc.molecules(fsk, [ag.p], unit=unit, isimple=isimple)
File "/home/rafal/bin/anaconda3/lib/python3.9/site-packages/aqml/cheminfo/core.py", line 176, in __init__
_nas, _zs, _coords, _nsheav, _props = obj2m(objs, property_names=property_names, idx=idx, isimple=isimple, unit=unit)
File "/home/rafal/bin/anaconda3/lib/python3.9/site-packages/aqml/cheminfo/core.py", line 44, in obj2m
_nas, _zs, _coords, _nsheav, _props = func(_obj, property_names=property_names, idx=idx)
File "/home/rafal/bin/anaconda3/lib/python3.9/site-packages/aqml/cheminfo/rw/xyz.py", line 97, in read_xyz
for i,mi in enumerate(rx.read_xyz(fileobj, index=index, properties_parser=rx.key_val_str_to_dict_regex)):
File "/home/rafal/bin/anaconda3/lib/python3.9/site-packages/ase/io/extxyz.py", line 732, in read_xyz
fileobj.seek(0)
ValueError: I/O operation on closed file.I installed all the prerequisites and I'm using python 3.9. I would really appreciate your help and any ideas about the problem. Could it be python version incompatibility?
Best wishes,
Rafal
Hi,
I've been trying to run the demo example from AQML, and the generation of amons works without any problems. However, when I run the train command it faces a problem with reading the xyz files from the demo. I am using the files that were provided with the tutorial, and I double checked their contents so everything should be fine. The error is below:
Running
gives
I installed all the prerequisites and I'm using python 3.9. I would really appreciate your help and any ideas about the problem. Could it be python version incompatibility?
Best wishes,
Rafal