Resolve "Redesign Python interface"
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 todynasor
(temporarily renamed cli todynasor_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
andTrajectory
returnsTrajectoryFrame
which containspositions_by_type
dict - dynasor-cli now in
bin
and calls main() fromdynasor/cli/main.py
Closes #60 Closes #78 Closes #54 (closed) Closes #50 (closed) Closes #102 (closed)
Edited by Paul Erhart