it seems that scipy 1.14.0rc1 broke backward compatibility in simps a…

…nd cumtrapz

abipy/core/atom.py

@@ -11,7 +11,10 @@
 from monty.functools import lazy_property
 from monty.string import marquee # is_string, list_strings,
 from scipy.interpolate import UnivariateSpline
-from scipy.integrate import cumtrapz
+try :
+ from scipy.integrate import cumtrapz
+except ImportError:
+ from scipy.integrate import cumulative_trapezoid as cumtrapz
 from abipy.data import nist_database
 from abipy.tools.serialization import pmg_serialize
 

abipy/core/func1d.py

@@ -282,7 +282,11 @@ def integral(self, start=0, stop=None) -> Function1D:
  """
  if stop is None: stop = len(self.values) + 1
  x, y = self.mesh[start:stop], self.values[start:stop]
- from scipy.integrate import cumtrapz
+ try :
+ from scipy.integrate import cumtrapz
+ except ImportError:
+ from scipy.integrate import cumulative_trapezoid as cumtrapz
+
  integ = cumtrapz(y, x=x, initial=0.0)
 
  return self.__class__(x, integ)

abipy/core/skw.py

@@ -217,7 +217,11 @@ def get_edos(self, kmesh, is_shift=None, method="gaussian", step=0.1, width=0.2,
  values[spin] += wtk * gaussian(wmesh, width, center=eigens[spin, ik, band])
 
  # Compute IDOS
- integral = scipy.integrate.cumtrapz(values, x=wmesh, initial=0.0)
+ try :
+ from scipy.integrate import cumtrapz
+ except ImportError:
+ from scipy.integrate import cumulative_trapezoid as cumtrapz
+ integral = cumtrapz(values, x=wmesh, initial=0.0)
 
  else:
  raise ValueError("Method %s is not supported" % method)

abipy/eph/a2f.py

@@ -15,7 +15,14 @@
 import abipy.core.abinit_units as abu
 
 from collections import OrderedDict
-from scipy.integrate import cumtrapz, simps
+try:
+ from scipy.integrate import cumtrapz
+except ImportError:
+ from scipy.integrate import cumulative_trapezoid as cumtrapz
+try:
+ from scipy.integrate import simps
+except ImportError:
+ from scipy.integrate import simpson as simps
 #from typing import Any
 from monty.string import marquee, list_strings
 from monty.functools import lazy_property

abipy/lumi/deltaSCF.py

@@ -11,7 +11,10 @@
 #from mpl_toolkits.mplot3d import Axes3D
 import math
 from mpmath import coth
-from scipy.integrate import simps
+try:
+ from scipy.integrate import simps
+except ImportError:
+ from scipy.integrate import simpson as simps
 #from scipy.special import factorial
 from abipy.tools.plotting import get_ax_fig_plt, add_fig_kwargs,get_axarray_fig_plt
 import abipy.core.abinit_units as abu
@@ -578,8 +581,6 @@ def draw_displacements_vesta(self,in_path, mass_weighted = False,
  print(f"Vesta files created and stored in : \n {os.getcwd()}/{out_path}")
 
  return 
-
-
 
  @add_fig_kwargs
  def displacements_visu(self,a_g=10,**kwargs):

abipy/lumi/lineshape.py

@@ -1,7 +1,10 @@
 import numpy as np
 from numpy import fft
 from scipy import signal
-from scipy.integrate import simps
+try:
+ from scipy.integrate import simps
+except ImportError:
+ from scipy.integrate import simpson as simps
 from pymatgen.io.phonopy import get_pmg_structure
 from abipy.tools.plotting import get_ax_fig_plt,add_fig_kwargs
 from abipy.embedding.utils_ifc import clean_structure

abipy/tools/bessel.py

@@ -8,8 +8,10 @@
 
 from scipy.special import spherical_jn
 from scipy.interpolate import UnivariateSpline
-from scipy.integrate import simps # cumtrapz, quad
-
+try:
+ from scipy.integrate import simps
+except ImportError:
+ from scipy.integrate import simpson as simps
 
 _DEFAULTS = {"numq": 3001, "numr": 3001}
 

abipy/tools/plotting.py

@@ -834,9 +834,9 @@ def plot(self, ax_mat=None, fontsize=8, **kwargs) -> Figure:
  ytol_string = str(ytol)
  #print("ytol_string:", ytol_string, "pre_str:", pre_str, "ytol_string:", ytol_string, "xx:", xx)
  if xx is not None:
- s = "x: %.1f for $\Delta$: %s" % (xx, ytol_string)
+ s = r"x: %.1f for $\Delta$: %s" % (xx, ytol_string)
  else:
- s = "x: ?? for $\Delta$: %s" % (ytol_string)
+ s = r"x: ?? for $\Delta$: %s" % (ytol_string)
  title += pre_str + s
 
  ax2.set_title(title, fontsize=fontsize)