pwtools.crys.Structure.compress

Structure.compress(forget=['forces', 'stress', 'coords', 'cryst_const'], dtype=<class 'numpy.float32'>)[source]

Compress Trajectory by deleting unused or redundant attrs (see forget). Cast float arrays to dtype. float32 is usually quite OK for MD data.

Parameters:

  • forget (list) – Names of attributes to delete. They will be set to None.

  • dtype (numpy dtype) –