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

@@ -3,10 +3,24 @@
 # Jiao Lin
 
 
+import importlib.machinery
+import importlib.util
+
 import histogram as H
 import numpy as np
 
 
+def load_source(modname, filename):
+    loader = importlib.machinery.SourceFileLoader(modname, filename)
+    spec = importlib.util.spec_from_file_location(modname, filename, loader=loader)
+    module = importlib.util.module_from_spec(spec)
+    # The module is always executed and not cached in sys.modules.
+    # Uncomment the following line to cache the module.
+    # sys.modules[module.__name__] = module
+    loader.exec_module(module)
+    return module
+
+
 def _conv_unit_label(un):
     """Helper function for plotting"""
     unstr = str(un)
@@ -92,14 +106,14 @@ 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 +1,8 @@
 # -*- 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/getdos_TestCase.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 #
 
-import imp
+
 import os
 import tempfile
 import unittest
@@ -10,6 +10,7 @@
 import numpy as np
 import pytest
 from multiphonon.getdos import getDOS
+from multiphonon.sqe import load_source
 
 # pytestmark = pytest.mark.skipif(False, reason="only run mannually")
 pytestmark = pytest.mark.needs_mantid
@@ -18,7 +19,8 @@
 
 here = os.path.dirname(__file__)
 datadir = os.path.join(here, "data")
-dataurls = imp.load_source("dataurls", os.path.join(datadir, "dataurls.py"))
+
+dataurls = load_source("dataurls", os.path.join(datadir, "dataurls.py"))
 
 
 class TestCase(unittest.TestCase):

tests/getdos_TestCase2.py

@@ -1,22 +1,24 @@
 #!/usr/bin/env python
 #
 
-import imp
 import os
 import tempfile
 import unittest
 import warnings
 
 import pytest
 from multiphonon.getdos import getDOS
+from multiphonon.sqe import load_source
 
 # pytestmark = pytest.mark.skipif(False, reason="only run mannually")
 pytestmark = pytest.mark.needs_mantid
 
 interactive = False
 
 datadir = os.path.join(os.path.dirname(__file__), "data")
-dataurls = imp.load_source("dataurls", os.path.join(datadir, "dataurls.py"))
+
+
+dataurls = load_source("dataurls", os.path.join(datadir, "dataurls.py"))
 
 
 class TestCase(unittest.TestCase):

tests/redutils_TestCase.py

@@ -1,12 +1,12 @@
 #!/usr/bin/env python
 #
 
-import imp
 import os
 import tempfile
 import unittest
 
 import pytest
+from multiphonon.sqe import load_source
 
 # pytestmark = pytest.mark.skipif(False, reason="only run mannually")
 pytestmark = pytest.mark.needs_mantid
@@ -16,7 +16,7 @@
 here = os.path.dirname(__file__)
 datadir = os.path.join(here, "data")
 
-dataurls = imp.load_source("dataurls", os.path.join(datadir, "dataurls.py"))
+dataurls = load_source("dataurls", os.path.join(datadir, "dataurls.py"))
 
 
 class TestCase(unittest.TestCase):

tests/ui/batch_TestCase.py

@@ -1,14 +1,14 @@
 #!/usr/bin/env python
 #
 
-import imp
 import os
 import tempfile
 import unittest
 
 import histogram.hdf as hh
 import numpy as np
 import pytest
+from multiphonon.sqe import load_source
 from multiphonon.ui import batch
 
 # pytestmark = pytest.mark.skipif(False, reason="only run mannually")
@@ -19,7 +19,7 @@
 here = os.path.abspath(os.path.dirname(__file__))
 datadir = os.path.join(here, "..", "data")
 
-dataurls = imp.load_source("dataurls", os.path.join(datadir, "dataurls.py"))
+dataurls = load_source("dataurls", os.path.join(datadir, "dataurls.py"))
 
 
 class TestCase(unittest.TestCase):

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):