GEMDAT-repos / GEMDAT

Python toolkit for molecular dynamics analysis
https://gemdat.readthedocs.io
Apache License 2.0
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Streamline Orientations api #296

Closed stefsmeets closed 2 months ago

stefsmeets commented 3 months ago

Some ideas to streamline the api:

Also take note of #301

stefsmeets commented 3 months ago

Also consider changing the initializer:

Orientations.from_trajectory(...)

Returns:

@dataclass
class Orientations:
    vectors: np.ndarray