No module named 'qmflows.packages.cp2k_package' when executing AUTO-FOX

Hello everyone! I pip-installed qmflows after I got the error (title) when executing the following code:

from FOX import MultiMolecule, example_xyz 
import qmflows

mol = MultiMolecule.from_xyz(r'C:\Users\bnzmi\OneDrive - Northeastern University\Lustig Lab\RDF Attempts\')

##   Default weight: np.exp(-r)
rdf = mol.init_rdf(atom_subset=('Al', 'C', 'O'))
adf = mol.init_adf(r_max=8, weight=None, atom_subset=('Al',))
adf_weighted = mol.init_adf(r_max=8, atom_subset=('Al',))

adf_weighted.plot(title='Distance-weighted ADF')

Thank you kindly for your help! Does anyone know what it might be?
When I type:

pip check qmflows

in my CMD prompt, it is all working fine. I also printed the system path in my script, and the folder that qmflows is installed in shows up as well.

Please show the complete error by copying and pasting, starting from the first line you see that says Traceback (most recent call last): all the way to the end, and format it the same way as the code.

Hi @kknechtel, thank you for your response! Here it is:

Traceback (most recent call last):
  File "C:\Users\bnzmi\OneDrive - Northeastern University\Lustig Lab\RDF Attempts\", line 4, in <module>
    from FOX import MultiMolecule, example_xyz
  File "C:\Users\bnzmi\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.12_qbz5n2kfra8p0\LocalCache\local-packages\Python312\site-packages\FOX\", line 34, in <module>
    from . import recipes, properties
  File "C:\Users\bnzmi\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.12_qbz5n2kfra8p0\LocalCache\local-packages\Python312\site-packages\FOX\recipes\", line 4, in <module>
    from .psf import generate_psf, generate_psf2, extract_ligand
  File "C:\Users\bnzmi\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.12_qbz5n2kfra8p0\LocalCache\local-packages\Python312\site-packages\FOX\recipes\", line 112, in <module>
    from FOX.armc.sanitization import _assign_residues
  File "C:\Users\bnzmi\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.12_qbz5n2kfra8p0\LocalCache\local-packages\Python312\site-packages\FOX\armc\", line 8, in <module>
    from .sanitization import dict_to_armc
  File "C:\Users\bnzmi\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.12_qbz5n2kfra8p0\LocalCache\local-packages\Python312\site-packages\FOX\armc\", line 38, in <module>
    from .schemas import (
  File "C:\Users\bnzmi\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.12_qbz5n2kfra8p0\LocalCache\local-packages\Python312\site-packages\FOX\armc\", line 38, in <module>
    from .package_manager import PackageManager, PackageManagerABC
  File "C:\Users\bnzmi\AppData\Local\Packages\PythonSoftwareFoundation.Python.3.12_qbz5n2kfra8p0\LocalCache\local-packages\Python312\site-packages\FOX\armc\", line 38, in <module>
    from qmflows.packages.cp2k_package import CP2K, CP2K_Result
ModuleNotFoundError: No module named 'qmflows.packages.cp2k_package'
1 Like

Please downgrade qmflows to 0.13.0. The interface changed in the 1.0.0 release. Alternately, contact the Auto-FOX maintainers to advise them of the issue (i.e. check for or file an issue on their tracker).

Thank you very much @kknechtel, that seems to have fixed the error!!!