Comments (2)
poke 2
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poke 3
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Related Issues (20)
- Conversion from bohr to angstrom does not work with CODATA2018 HOT 1
- Molecule.to_file() should support file-like objects HOT 1
- Molecule masses from symbol issue HOT 8
- Adding Common Thermochemistry Functions HOT 3
- Additional tensorial properties: polarizabilities, property tensors
- Element 118 is missing from the data tables HOT 2
- pytest requires certifi HOT 5
- Reconstructing the wavefunction density from orbitals HOT 1
- Allow generation of Fortran include or module file from NIST codata HOT 3
- CI workflow only enabled for master branch? HOT 2
- Mass validation & mtol HOT 4
- [DISCUSSION] Reduce redundancy in model specifications HOT 9
- Unsuccessful atom mapping attempts HOT 4
- Add a citation file? HOT 3
- Tests don't find py3Dmol HOT 4
- Accesing qc.models.Molecule.show() HOT 7
- Setup qcel.models.Molecule with non-contiguous fragments HOT 5
- Make basis set optional in WavefunctionProperties
- Molecule declares extras dictionary as Dict[str, Any] but value can be None
- PubChem test fails HOT 1
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