Vasp hdf5 import

CHANGELOG.rst

@@ -24,6 +24,17 @@
     aware this didn't cause problems *yet*, but could misbehave in
     some environment.
 
+- New features
+
+  - Added VASP HDF5 input support (`vaspout.h5`) for importing force
+    constants, Born effective charges, and dielectric tensors via
+    ``ForceConstants.from_vasp``, as well as precalculated phonon mode
+    data via ``QpointPhononModes.from_vasp`` and
+    ``QpointFrequencies.from_vasp``.  When primitive cell data is
+    present, a supercell-to-primitive force constant transformation is
+    attempted: less data is available is available than the equivalent
+    phonopy scenario, which may impact reliability.
+
 - Compatibility fixes
 
   - The [brille] optional dependency group will no longer attempt to

euphonic/force_constants.py

@@ -26,7 +26,7 @@
 )
 from euphonic.qpoint_frequencies import QpointFrequencies
 from euphonic.qpoint_phonon_modes import QpointPhononModes
-from euphonic.readers import castep, phonopy
+from euphonic.readers import castep, phonopy, vasp
 from euphonic.ureg import ureg
 from euphonic.util import (
     _get_supercell_relative_idx,
@@ -1875,6 +1875,28 @@ def from_castep(cls, filename: Path | str) -> Self:
         data = castep.read_interpolation_data(filename)
         return cls.from_dict(data)
 
+    @classmethod
+    def from_vasp(cls, filename: Path | str) -> Self:
+        """
+        Reads force constants data from a VASP HDF5 file (e.g. vaspout.h5).
+
+        Parameters
+        ----------
+        filename
+            The path and name of the VASP HDF5 file to read
+
+        Returns
+        -------
+        forceconstants
+        """
+        data = vasp.read_interpolation_data(Path(filename))
+        fc = cls.from_dict(data)
+        if fc.born is not None:
+            fc = cls.from_total_fc_with_dipole(
+                fc.crystal, fc.force_constants, fc.sc_matrix, fc.cell_origins,
+                born=fc.born, dielectric=fc.dielectric)
+        return fc
+
     @classmethod
     def from_phonopy(cls,
                      *,

euphonic/qpoint_frequencies.py

@@ -15,7 +15,7 @@
     _obj_to_json_file,
     _process_dict,
 )
-from euphonic.readers import castep, phonopy
+from euphonic.readers import castep, phonopy, vasp
 from euphonic.spectra import Spectrum1D, Spectrum1DCollection, Spectrum2D
 from euphonic.ureg import Quantity, ureg
 from euphonic.util import (
@@ -464,3 +464,19 @@ def from_phonopy(cls,
             path=path, phonon_name=phonon_name, phonon_format=phonon_format,
             summary_name=summary_name, read_eigenvectors=False)
         return cls.from_dict(data)
+
+    @classmethod
+    def from_vasp(
+        cls,
+        filename: Path | str,
+    ) -> Self:
+        """
+        Reads phonon frequency data from a VASP HDF5 file (e.g. vaspout.h5)
+
+        Parameters
+        ----------
+        filename
+            The path and name of the VASP HDF5 file to read
+        """
+        data = vasp.read_phonon_data(Path(filename))
+        return cls.from_dict(data)

euphonic/qpoint_phonon_modes.py

@@ -21,7 +21,7 @@
     AdaptiveMethod,
     QpointFrequencies,
 )
-from euphonic.readers import castep, phonopy
+from euphonic.readers import castep, phonopy, vasp
 from euphonic.spectra import Spectrum1DCollection
 from euphonic.structure_factor import StructureFactor
 from euphonic.ureg import Quantity, ureg
@@ -722,6 +722,22 @@ def from_phonopy(
             summary_name=summary_name)
         return cls.from_dict(data)
 
+    @classmethod
+    def from_vasp(
+        cls,
+        filename: Path | str,
+    ) -> Self:
+        """
+        Reads phonon mode data from a VASP HDF5 file (e.g. vaspout.h5)
+
+        Parameters
+        ----------
+        filename
+            The path and name of the VASP HDF5 file to read
+        """
+        data = vasp.read_phonon_data(Path(filename))
+        return cls.from_dict(data)
+
 
 def _get_isotope_data(scattering_lengths: IsotopeDataset) -> IsotopeData:
     """Get dataset with coherent_scattering_length for coherent S(q, ω)"""

euphonic/readers/phonopy.py

@@ -17,11 +17,13 @@
 class ImportPhonopyReaderError(ModuleNotFoundError):
 
     def __init__(self):
-        self.message = (
-            '\n\nCannot import yaml, h5py to read Phonopy files, maybe '
-            'they are not installed. To install the optional '
-            "dependencies for Euphonic's Phonopy reader, try:\n\n"
-            'pip install euphonic[phonopy-reader]\n')
+        self.message = format_error(
+            'Cannot import yaml and h5py to read Phonopy files.',
+            fix=(
+                'To install optional dependencies for Phonopy reader, try: '
+                'pip install euphonic[phonopy-reader]'
+            ),
+        )
 
     def __str__(self):
         return self.message