Running pyemma.thermo.estimate_umbrella_sampling with periodicity in a dimension leads to the error:
~/anaconda3/envs/pytorch/lib/python3.9/site-packages/pyemma/thermo/util/util.py in get_umbrella_sampling_data(us_trajs, us_centers, us_force_constants, md_trajs, kT, width)
271 width = _np.zeros(shape=(umbrella_centers.shape[1],), dtype=_np.float64)
272 else:
--> 273 width = _np.asarray(
274 map(lambda w: w if w is not None and w > 0.0 else 0.0, width),
275 dtype=_np.float64)
TypeError: float() argument must be a string or a number, not 'map'
np.asarray can't construct an array from an iterator anymore, np.fromiter should fix the problem.
[ ] Make sure to include one or more tests for your change
[x] Add yourself to AUTHORS
[x] Add a new entry to the doc/source/CHANGELOG (choose any open position to avoid merge conflicts with other PRs).
Decide whether your change is a fix or a new feature.
Running pyemma.thermo.estimate_umbrella_sampling with periodicity in a dimension leads to the error:
np.asarray can't construct an array from an iterator anymore, np.fromiter should fix the problem.
AUTHORS
doc/source/CHANGELOG
(choose any open position to avoid merge conflicts with other PRs). Decide whether your change is a fix or a new feature.