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sunqm (Qiming Sun) · GitHub

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pyscf · GitHub

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GitHub - pyscf/pyscf: Python module for quantum chemistry

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PySCF 2.0 eval_xc segfault · Issue #1183 · pyscf/pyscf · GitHub

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PySCF is incompatible with NumPy 2.0 · Issue #2260 · pyscf/pyscf · GitHub

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Total energy differences among pyscf and other codes · Issue #688 ...

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Issue with cmake during installation of pyscf · Issue #1684 · pyscf ...

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Features requests tracking · Issue #1371 · pyscf/pyscf · GitHub

Conclusion

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