Unverified Commit cb293447 authored by Sander Roet's avatar Sander Roet Committed by GitHub
Browse files

resolve scipy 1.8.0 io.netcdf deprecation warning (#3451)

parent 129cece9
...@@ -1433,10 +1433,15 @@ class AmberNetcdfRestart(object): ...@@ -1433,10 +1433,15 @@ class AmberNetcdfRestart(object):
>>> coordinates = f.coordinates >>> coordinates = f.coordinates
""" """
def __init__(self, filename, asNumpy=False): def __init__(self, filename, asNumpy=False):
try:
from scipy.io import NetCDFFile
except ImportError:
# scipy < 1.8.0
try: try:
from scipy.io.netcdf import NetCDFFile from scipy.io.netcdf import NetCDFFile
except ImportError: except ImportError:
raise ImportError('scipy is necessary to parse NetCDF restarts') raise ImportError('scipy is necessary to parse NetCDF '
'restarts')
self.filename = filename self.filename = filename
self.velocities = self.boxVectors = self.time = None self.velocities = self.boxVectors = self.time = None
......
...@@ -5,12 +5,16 @@ from openmm import * ...@@ -5,12 +5,16 @@ from openmm import *
from openmm.unit import * from openmm.unit import *
import openmm.app.element as elem import openmm.app.element as elem
try: try:
from scipy.io import NetCDFFile
SCIPY_IMPORT_FAILED = False
except ImportError:
try:
# scipy < 1.8.0
from scipy.io import netcdf from scipy.io import netcdf
SCIPY_IMPORT_FAILED = False SCIPY_IMPORT_FAILED = False
except: except:
SCIPY_IMPORT_FAILED = True SCIPY_IMPORT_FAILED = True
def compareByElement(array1, array2, cmp): def compareByElement(array1, array2, cmp):
for x, y in zip(array1, array2): for x, y in zip(array1, array2):
cmp(x, y) cmp(x, y)
......
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