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GQCG / GQCP

The Ghent Quantum Chemistry Package for electronic structure calculations
https://gqcg.github.io/GQCP/
GNU Lesser General Public License v3.0
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Unknown exception errors when calculating integrals through Python bindings #549

Closed guacke closed 4 years ago

guacke commented 4 years ago

Describe the bug Installation on Google Colab leads to 'unknown exception' errors when calculating integrals through the Python bindings.

To Reproduce


import gqcpy
import numpy as np
import matplotlib.pyplot as plt

def gqcp_hydrogen_chain(num_hydrogens, distance):
    nuclei = []
    for index in range(num_hydrogens):
        nuclei.append(gqcpy.Nucleus(1, 0.0, 0.0, index*distance))
    molecule = gqcpy.Molecule(nuclei)
    return molecule

molecule = gqcp_hydrogen_chain(4, 4)
spinor_basis = gqcpy.RSpinorBasis(molecule = molecule, basisset_name="sto-3g")

Proposed solution This exception can occur because the Python bindings are currently tested for import; not for functionality. A Python test that checks if integrals can be calculated will allow us to resolve this problem upstream.

lelemmen commented 4 years ago

@guacke I think your example is incomplete. I don't see any integrals being calculated.

lelemmen commented 4 years ago

@guacke Is this bug still live?