Implementation of ase's parser (instead of pymatgen's one)

bjmorgan / kinisi

A Python package for estimating diffusion properties from molecular dynamics simulations.

https://kinisi.readthedocs.io

MIT License

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Implementation of ase's parser (instead of pymatgen's one) #22

Closed dembart closed 1 year ago

dembart commented 1 year ago

Hello,

I highly recommend switching to ase.io.read method for reading trajectories instead of pymatgen's Xdatcar. It is an order of magnitude faster for relatively long trajectories (~100,000 ionic steps) in comparison to pymatgen.

bjmorgan commented 1 year ago

Ideally both I guess, to cover both workflow ecosystems.

arm61 commented 1 year ago

Yeah, this is something that we plan to add in the future. Thanks for bringing attention to it!