diff --git a/examples/pi-metad/pi-metad.py b/examples/pi-metad/pi-metad.py index 7d942c44..889e204a 100644 --- a/examples/pi-metad/pi-metad.py +++ b/examples/pi-metad/pi-metad.py @@ -31,6 +31,7 @@ # %% +import bz2 import os import subprocess import time @@ -699,8 +700,6 @@ def moving_average(arr, window_size): # the :math:`\mathrm{H_3O^+ + H_2O} \rightarrow \mathrm{H_2O + H_3O^+}` # transition. -import bz2 - with bz2.open("data/FES-md_hiq.bz2", "rt") as f: data = np.loadtxt(f, comments="#")[:, :3] xyz_md_hiq = np.array([10, 1, 0.01036427])[:, np.newaxis, np.newaxis] * data.T.reshape(