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Resolve "Redesign Python interface"

Erik Fransson requested to merge 60-redesign-python-interface into master

Update python API

  • New results class with read, write and get_spherical_average functions.
  • New time-averager class to make @freeriks happy.
  • arrays are now (N, 3)
  • Resulting correlation function arrays should be (N_qpoints, time_window)
  • spherical q-point averager return np.nan for q-bins without any q-points (instead of removing these from output)
  • dsf renamed to dynasor (temporarily renamed cli to dynasor_cli)
  • Removed C-backend
  • Updated setup.py
  • calculation now uses both F_AB and F_BA in calc_corr to get better statistics.
  • Readers now returns ReaderFrame and Trajectory returns TrajectoryFrame which contains positions_by_type dict
  • dynasor-cli now in bin and calls main() from dynasor/cli/main.py

Closes #60 Closes #78 Closes #54 (closed) Closes #50 (closed) Closes #102 (closed)

Edited by Paul Erhart

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