Package upgrades

environment.yml

@@ -12,9 +12,9 @@ dependencies:
   - conda-build
   - conda-verify
   - coverage
-  - numpy >= 1.20.3,< 2.0
-  - scipy >= 1.9.0,< 1.14.0
-  - python
+  - numpy == 1.26.4
+  - scipy == 1.14.1
+  - python >=3.10
   - pyre == 0.8.3
   - mantid
   - matplotlib
@@ -33,5 +33,4 @@ dependencies:
   - ipywidgets # used in one test
   - pip
   - pip:
-    - ipywe == 0.1.3a1
     - git+https://github.com/neutrons/histogram-dev.git@next#egg=histogram-dev

src/multiphonon/sqe/__init__.py

@@ -92,14 +92,14 @@ def get_boundary_indexes(a):
     iqehist.I[mask] = 0
     iqehist.E2[mask] = 0
     Q = iqehist.Q
-    f = interpolate.interp2d(E, Q, iqehist.I, kind="linear")
-    E2f = interpolate.interp2d(E, Q, iqehist.E2, kind="linear")
+    f = interpolate.RectBivariateSpline(E, Q, iqehist.I.T, kx=1, ky=1)
+    E2f = interpolate.RectBivariateSpline(E, Q, iqehist.E2.T, kx=1, ky=1)
     dE = E[1] - E[0]
     Emin = E[0] // dE * dE
     Emax = E[-1] // dE * dE
     # Enew = np.arange(Emin, Emax+dE/2, dE)
-    newS = f(newE, Q)
-    newS_E2 = E2f(newE, Q)
+    newS = f(newE, Q).T
+    newS_E2 = E2f(newE, Q).T
     # create new histogram
     Eaxis = H.axis("E", newE, unit="meV")
     Qaxis = H.axis("Q", Q, unit="1./angstrom")

src/multiphonon/ui/getdos.py → src/multiphonon/ui/getdos_deprecated.py

@@ -1,4 +1,7 @@
 # -*- python -*-
+# This algorithm should be deprecated with the deletion of ipywe. This algorithm is not covered in tests.
+# Just in case users are using old jupyternotebooks that calls this algorithm it's renamed with *_depracated keyword at the moment.
+# For this algorithm to work properly, ipywe needs to be installed.
 #
 import os
 

tests/ui/getdos_TestCase.py

@@ -27,64 +27,6 @@ def test_contextload(self):
             cntxt2.from_yaml(context_filepath)
             return
 
-    def test1(self):
-        """multiphonon.ui.getdos"""
-        from multiphonon.ui import Context, getdos
-
-        with tempfile.TemporaryDirectory() as tmpdirname:
-            context_filepath = os.path.join(tmpdirname, "context.yaml")
-
-            context = Context()
-            context.to_yaml(context_filepath)
-            context2 = Context()
-            context2.from_yaml(context_filepath)
-            s = str(context)
-
-            context.sample_nxs = "sample.nxs"
-            wiz = getdos.NxsWizardStart(context)
-            wiz.show()
-            wiz.sample_nxs = context.sample_nxs
-            wiz.validate()
-            wiz.nextStep()
-
-            wiz = getdos.GetMTNxs(context)
-            wiz.show()
-            wiz.mt_nxs = "mt.nxs"
-            wiz.validate()
-            wiz.nextStep()
-
-        wiz = getdos.GetEiT(context)
-        wiz.show()
-        wiz.validate()
-        wiz.nextStep()
-
-        wiz = getdos.GetEAxis(context)
-        wiz.show()
-        wiz.validate()
-        context.Emin, context.Emax, context.dE = -50.0, 50.0, 1.0
-        wiz.nextStep()
-
-        wiz = getdos.GetQAxis(context)
-        wiz.show()
-        wiz.validate()
-        context.Qmin, context.Qmax, context.dQ = 0.0, 15.0, 0.1
-        # wiz.nextStep()
-
-        context.initdos = "initdos.h5"
-        wiz = getdos.GetInitDOS(context)
-        wiz.show()
-        wiz.initdos = "initdos.h5"
-        wiz.validate()
-        wiz.nextStep()
-
-        wiz = getdos.GetParameters(context)
-        wiz.show()
-        wiz.validate()
-        # wiz.nextStep()
-        return
-
-    pass  # end of TestCase
-
 
 def exec_cmd(cmd):
     if os.system(cmd):