Adds local version of Enum for Orbital and Spin

zhubonan / castepxbin

Reading binary files generated by CASTEP in Python

MIT License

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Adds local version of Enum for Orbital and Spin #5

Closed zhubonan closed 3 years ago

zhubonan commented 3 years ago

The pymatgen's Orbital Enum (e.g. for VASP) do not really fit the internal naming in CASTEP. Also, the order of f states is not really clear. This PR adds internal Enum types that are fallbacks when pymatgen is not installed, or explicitly bypassed.