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fix SciPy DeprecationWarning #551

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Merged
wanghan-iapcm merged 1 commit into from
Oct 15, 2023
Merged

fix SciPy DeprecationWarning #551

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6 changes: 3 additions & 3 deletions dpdata/amber/md.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@
import re

import numpy as np
from scipy.io import netcdf
from scipy.io import netcdf_file

from dpdata.amber.mask import pick_by_amber_mask
from dpdata.unit import EnergyConversion
Expand Down Expand Up @@ -77,7 +77,7 @@ def read_amber_traj(
for ii in use_element_symbols:
amber_types[ii] = symbols[atomic_number[ii]]

with netcdf.netcdf_file(nc_file, "r") as f:
with netcdf_file(nc_file, "r") as f:
coords = np.array(f.variables["coordinates"][:])
cell_lengths = np.array(f.variables["cell_lengths"][:])
cell_angles = np.array(f.variables["cell_angles"][:])
Expand All @@ -92,7 +92,7 @@ def read_amber_traj(
raise RuntimeError("Unsupported cells")

if labeled:
with netcdf.netcdf_file(mdfrc_file, "r") as f:
with netcdf_file(mdfrc_file, "r") as f:
forces = np.array(f.variables["forces"][:])

# load energy from mden_file or mdout_file
Expand Down