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ifilot / pyqint

Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations

Home Page:https://pyqint.imc-tue.nl

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pip install pyqint Not Working

emilyrobertskang opened this issue · comments

commented

When I type:

pip install pyqint

In my command line, I get the following error message:

ERROR: Could not find a version that satisfies the requirement pyqint (from versions: none)
ERROR: No matching distribution found for pyqint

In seems to work when I install via conda

I get the message:

Collecting package metadata (current_repodata.json): done
Solving environment: done

# All requested packages already installed.

But then when I try to execute my script I get the message:
from pyqint import PyQInt, Molecule ModuleNotFoundError: No module named 'pyqint'

I'm using Python 3.9.2 on a Windows machine.

commented

I have only tested PyQInt for Python version 3.8, which is the default version shipped with Anaconda. I was under the anticipation that newer versions of Python would be backward compatible to 3.8, but apparently this is not the case.

I'll see if I can upgrade to 3.9.2 on my Windows machine and see if I can reproduce and possible fix the problem.

commented

Apologies for only realizing that I never gave an update on this, but this issue is now fixed (already several versions of the program ago).