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License: MIT License
Amons-based quantum machine learning for quantum chemistry
License: MIT License
When running the following command:
python gen_orca_jobs -loose -t optg -m b3lyp -b vdz -n 1 g7/*.sdf
I get the following output:
** set --maxit 60
** set --mem 1000
** set --calcfc 6
first input file: g7/frag_01_c00001.sdf
Traceback (most recent call last):
File "gen_orca_jobs", line 152, in <module>
mols = rawm.monomers
AttributeError: 'RawMol' object has no attribute 'monomers'
It seems the RawMol class is missing the monomers attribute. Is it possible for the repo to be updated with this? Or am I doing something wrong?
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
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