New trajectory class with parquet rountrip functionality #1206
+497
−0
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In support of removing ionic step / calcs reversed info from MP's mongo task collection, this adds a
Trajectory
class which interfaces with pyarrow/parquet, pymatgen'sTrajectory
, and ASE'sTrajectory
. Verified that parquet rountrip works perfectly (model-dumped hashes of emmetTrajectory
objects are identical before and after parquet conversion).Since the site still needs energy convergence info, using parquet lets us partially retrieve the energy data from the trajectory
This is a middle-ground solution until the emmet-archival PR is ready