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binghuang2018 / aqml

Amons-based quantum machine learning for quantum chemistry
MIT License
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'RawMol' object has no attribute 'monomers' #1

Closed chem-william closed 3 years ago

chem-william commented 4 years ago

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?

binghuang2018 commented 3 years ago

Try to change the relevant line in file gen_orca_jobs to

     mols = rawm.fragments #monomers

instead. Or git clone the latest version.

chem-william commented 3 years ago

Perfect! That seemed to fix it. Thank you very much