QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.

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6 Open Issues Need Help Last updated: Sep 9, 2025

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good first issue maintenance

QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.

Python
good first issue low priority maintenance

QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.

Python

AI Summary: The GitHub issue highlights a potential bug in the `quemb` library's `orca_interface.py` where it strictly checks the unit of a `pyscf.gto.Mole` object. PySCF's documentation states that any unit string not starting with 'B' or 'AU' is treated as 'Angstrom'. The current strict equality check (`mol.unit != "Angstrom"`) might lead to false positive exceptions if the unit is semantically Angstrom but not an exact string match.

Complexity: 2/5
bug good first issue low priority

QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.

Python
documentation good first issue

QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.

Python
enhancement good first issue

QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.

Python

AI Summary: Change the default solver in the QuEmb Python package from its current setting to CCSD, as recommended in the software's accompanying research paper. This involves modifying the code to set 'CCSD' as the default value for the solver parameter.

Complexity: 2/5
good first issue help wanted

QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.

Python