Merge pull request mantidproject#35822 from ajjackson/euphonic-1-comp…

…atibility

Preparation for Euphonic version bump: make compatible with both 0.6 and 1.*

Framework/PythonInterface/plugins/algorithms/WorkflowAlgorithms/SimulatedDensityOfStates.py

@@ -18,7 +18,7 @@
 import mantid.simpleapi as s_api
 
 from dos.load_castep import parse_castep_file
-from dos.load_euphonic import euphonic_available, get_data_with_euphonic
+from dos.load_euphonic import get_data_with_euphonic
 from dos.load_phonon import parse_phonon_file
 
 
@@ -135,14 +135,6 @@ def validateInputs(self):
         ions = self.getProperty("Ions").value
         calc_partial = len(ions) > 0
 
-        if euphonic_filename and not euphonic_available():
-            issues["ForceConstantsFile"] = (
-                "Cannot import the Euphonic library for force constants import. "
-                "This will be included in a future version of Mantid. "
-                "Until then, it can be installed using users/AdamJackson/install_euphonic.py "
-                "from the Script Repository."
-            )
-
         if spec_type == "IonTable" and not pdos_available:
             issues["SpectrumType"] = "Cannot produce ion table when only .castep file is provided"
 
@@ -271,13 +263,9 @@ def _read_file(self):
         elif castep_filename:
             return self._read_data_from_file(castep_filename)
         elif euphonic_filename:
-            if euphonic_available():
-                file_data, self._element_isotope = get_data_with_euphonic(
-                    euphonic_filename, cutoff=float(self.getPropertyValue("ForceConstantsSampling")), acoustic_sum_rule=None
-                )
-            else:
-                raise ValueError("Could not load file using Euphonic: you may need to install this library.")
-
+            file_data, self._element_isotope = get_data_with_euphonic(
+                euphonic_filename, cutoff=float(self.getPropertyValue("ForceConstantsSampling")), acoustic_sum_rule=None
+            )
             self._num_ions = file_data["num_ions"]
             return file_data
 

Testing/SystemTests/tests/framework/SimulatedDensityOfStatesTest.py

@@ -0,0 +1,27 @@
+from abins.test_helpers import find_file
+from mantid.simpleapi import SimulatedDensityOfStates
+from systemtesting import MantidSystemTest
+
+
+class SimulatedDensityOfStatesTest(MantidSystemTest):
+    """Make sure normal case will run regardless of Euphonic status"""
+
+    def runTest(self):
+        SimulatedDensityOfStates(
+            CASTEPFile=find_file("Na2SiF6_CASTEP.phonon"), Function="Gaussian", SpectrumType="DOS", OutputWorkspace="Na2SiF6_DOS"
+        )
+
+    def validate(self):
+        return ("Na2SiF6_DOS", "Na2SiF6_DOS.nxs")
+
+
+class SimulatedDensityOfStatesEuphonicTest(MantidSystemTest):
+    """ "Install Euphonic library to temporary prefix and check results"""
+
+    def runTest(self):
+        SimulatedDensityOfStates(
+            ForceConstantsFile=find_file("phonopy-Al.yaml"), Function="Gaussian", SpectrumType="DOS", OutputWorkspace="phonopy-Al_DOS"
+        )
+
+    def validate(self):
+        return ("phonopy-Al_DOS", "phonopy-Al_DOS.nxs")

scripts/Inelastic/dos/load_euphonic.py

@@ -4,52 +4,61 @@
 #   NScD Oak Ridge National Laboratory, European Spallation Source,
 #   Institut Laue - Langevin & CSNS, Institute of High Energy Physics, CAS
 # SPDX - License - Identifier: GPL - 3.0 +
-from typing import Optional
+
+from os import PathLike
+from typing import Optional, Union
+
+from euphonic import ForceConstants, QpointPhononModes
+from euphonic.cli.utils import load_data_from_file
 
 import numpy as np
 
 from mantid.kernel import logger
 
 
-def euphonic_available():
-    """Find out if Euphonic modules can be imported, without raising an error
-
-    This allows the Simulation Interface to query the availability of these
-    formats without complex error-handling.
+def force_constants_from_file(filename: Union[str, PathLike]) -> ForceConstants:
     """
-    try:
-        from euphonic.cli.utils import force_constants_from_file  # noqa: F401
-        from euphonic.util import mp_grid  # noqa: F401
-    except ImportError:
-        return False
-    return True
+    Read force constants file with Euphonic
 
+    Imitates a function from Euphonic versions < 1.0 for compatibility purposes
 
-def euphonic_calculate_modes(filename: str, cutoff: float = 20.0, gamma: bool = True, acoustic_sum_rule: Optional[str] = "reciprocal"):
+    Args:
+        filename: Force constant data file (phonopy.yaml, .castep_bin or
+            Euphonic JSON)
     """
-    Read force constants file with Euphonic and sample frequencies/modes
+    data = load_data_from_file(filename)
+    if not isinstance(data, ForceConstants):
+        raise ValueError(f"File {filename} does not contain force constants")
+    return data
 
-    :param filename: Input data
-    :param cutoff:
-        Sampling density of Brillouin-zone. Specified as real-space length
-        cutoff in Angstrom.
-    :param gamma:
-        Shift sampling grid to include the Gamma-point.
-    :param acoustic_sum_rule:
-        Apply acoustic sum rule correction to force constants: options are
-        'realspace' and 'reciprocal', specifying different implementations of
-        the correction. If None, no correction is applied. This option is
-        referred to as "asr" in the Euphonic python API and command-line tools.
 
-    :returns: euphonic.QpointPhononModes
+def euphonic_calculate_modes(
+    filename: str, cutoff: float = 20.0, gamma: bool = True, acoustic_sum_rule: Optional[str] = "reciprocal"
+) -> QpointPhononModes:
+    """
+    Read force constants file with Euphonic and sample frequencies/modes
 
+    Args:
+        filename:
+            Input data
+        cutoff:
+            Sampling density of Brillouin-zone. Specified as real-space length
+            cutoff in Angstrom.
+        gamma:
+            Shift sampling grid to include the Gamma-point.
+        acoustic_sum_rule:
+            Apply acoustic sum rule correction to force constants: options are
+            'realspace' and 'reciprocal', specifying different implementations
+            of the correction. If None, no correction is applied. This option
+            is referred to as "asr" in the Euphonic python API and command-line
+            tools.
     """
 
     from math import ceil
-    from euphonic.cli.utils import force_constants_from_file
     from euphonic.util import mp_grid
 
     fc = force_constants_from_file(filename)
+
     recip_lattice_lengths = np.linalg.norm(fc.crystal.reciprocal_cell().to("1/angstrom").magnitude, axis=1)
     mp_sampling = [ceil(x) for x in (cutoff * recip_lattice_lengths / (2 * np.pi))]
     qpts = mp_grid(mp_sampling)

scripts/abins/abinsalgorithm.py

@@ -782,27 +782,18 @@ def _validate_castep_input_file(cls, filename_full_path: str) -> dict:
     @classmethod
     def _validate_euphonic_input_file(cls, filename_full_path: str) -> dict:
         logger.information("Validate force constants file for interpolation.")
-        from dos.load_euphonic import euphonic_available
 
-        if euphonic_available():
-            try:
-                from euphonic.cli.utils import force_constants_from_file
+        from dos.load_euphonic import force_constants_from_file
 
-                force_constants_from_file(filename_full_path)
-                return dict(Invalid=False, Comment="")
-            except Exception as error:
-                if hasattr(error, "message"):
-                    message = error.message
-                else:
-                    message = str(error)
-                return dict(Invalid=True, Comment=f"Problem opening force constants file with Euphonic.: {message}")
-        else:
-            return dict(
-                Invalid=True,
-                Comment=(
-                    "Could not import Euphonic module. " "Try running user/AdamJackson/install_euphonic.py from the Script Repository."
-                ),
-            )
+        try:
+            force_constants_from_file(filename_full_path)
+            return dict(Invalid=False, Comment="")
+        except Exception as error:
+            if hasattr(error, "message"):
+                message = error.message
+            else:
+                message = str(error)
+            return dict(Invalid=True, Comment=f"Problem opening force constants file with Euphonic.: {message}")
 
     @classmethod
     def _validate_vasp_input_file(cls, filename_full_path: str) -> dict:

scripts/abins/input/euphonicloader.py

@@ -10,7 +10,7 @@
 from .abinitioloader import AbInitioLoader
 from abins.parameters import sampling as sampling_parameters
 
-from dos.load_euphonic import euphonic_available, euphonic_calculate_modes
+from dos.load_euphonic import euphonic_calculate_modes
 
 
 class EuphonicLoader(AbInitioLoader):
@@ -39,11 +39,6 @@ def read_vibrational_or_phonon_data(self):
         gamma-point-only sampling.
 
         """
-        if not euphonic_available():
-            raise ImportError(
-                "Could not import Euphonic library; this is " "required to import force constants from Phonopy or .castep_bin."
-            )
-
         cutoff = sampling_parameters["force_constants"]["qpt_cutoff"]
         modes = euphonic_calculate_modes(filename=self._clerk.get_input_filename(), cutoff=cutoff)
 

scripts/test/Abins/AbinsLoadPhonopyTest.py

@@ -9,7 +9,6 @@
 import abins.input
 import abins.test_helpers
 from abins.input import EuphonicLoader
-from dos.load_euphonic import euphonic_available
 
 
 class AbinsLoadPhonopyTest(unittest.TestCase, abins.input.Tester):
@@ -22,7 +21,6 @@ def tearDown(self):
         abins.test_helpers.remove_output_files(list_of_names=["_LoadPhonopy"])
         abins.parameters.sampling["force_constants"]["qpt_cutoff"] = self.default_cutoff
 
-    @unittest.skipUnless(euphonic_available(), "Optional dependency (euphonic) not available")
     def test_non_existing_file(self):
         with self.assertRaises(IOError):
             bad_phonopy_reader = EuphonicLoader(input_ab_initio_filename="NonExistingFile.yaml")