HDF5 Driver Update

qiskit_nature/drivers/second_quantization/hdf5d/hdf5driver.py

@@ -1,6 +1,6 @@
 # This code is part of Qiskit.
 #
-# (C) Copyright IBM 2018, 2021.
+# (C) Copyright IBM 2018, 2022.
 #
 # This code is licensed under the Apache License, Version 2.0. You may
 # obtain a copy of this license in the LICENSE.txt file in the root directory
@@ -12,20 +12,31 @@
 
 """ HDF5 Driver """
 
-import os
+import logging
+import pathlib
 import warnings
 
+import h5py
+
+from qiskit_nature import QiskitNatureError
+from qiskit_nature.hdf5 import load_from_hdf5, save_to_hdf5
+from qiskit_nature.properties.second_quantization.second_quantized_property import (
+    GroupedSecondQuantizedProperty,
+)
 from qiskit_nature.properties.second_quantization.electronic import ElectronicStructureDriverResult
 
 from ...qmolecule import QMolecule
-from ..electronic_structure_driver import ElectronicStructureDriver
+from ..base_driver import BaseDriver
+
+LOGGER = logging.getLogger(__name__)
 
 
-class HDF5Driver(ElectronicStructureDriver):
+class HDF5Driver(BaseDriver):
     """
     Qiskit Nature driver for reading an HDF5 file.
 
-    The HDF5 file is one as saved from a :class:`~qiskit_nature.drivers.QMolecule` instance.
+    The HDF5 file is one constructed with :func:`~qiskit_nature.hdf5.save_to_hdf5` or a file
+    containing a legacy :class:`~qiskit_nature.drivers.QMolecule` instance.
     """
 
     def __init__(self, hdf5_input: str = "molecule.hdf5") -> None:
@@ -47,23 +58,82 @@ def work_path(self, new_work_path):
         """Sets work path."""
         self._work_path = new_work_path
 
-    def run(self) -> ElectronicStructureDriverResult:
-        """
+    def _get_path(self) -> pathlib.Path:
+        """Returns the absolute path to the HDF5 file.
+
         Returns:
-            ElectronicStructureDriverResult re-constructed from the HDF5 file.
+            The absolute path to the HDF5 file.
 
         Raises:
             LookupError: file not found.
         """
-        hdf5_file = self._hdf5_input
-        if self.work_path is not None and not os.path.isabs(hdf5_file):
-            hdf5_file = os.path.abspath(os.path.join(self.work_path, hdf5_file))
+        hdf5_file = pathlib.Path(self._hdf5_input)
+        if self.work_path is not None and not hdf5_file.is_absolute():
+            hdf5_file = pathlib.Path(self.work_path) / hdf5_file
 
-        if not os.path.isfile(hdf5_file):
+        if not hdf5_file.is_file():
             raise LookupError(f"HDF5 file not found: {hdf5_file}")
 
+        return hdf5_file
+
+    def convert(self, replace: bool = False) -> None:
+        """Converts a legacy QMolecule HDF5 file into the new Property-framework.
+
+        Args:
+            replace: if True, will replace the original HDF5 file. Otherwise `.new` will be used as
+                a suffix.
+
+        Raises:
+            LookupError: file not found.
+        """
+        hdf5_file = self._get_path()
+
         warnings.filterwarnings("ignore", category=DeprecationWarning)
-        molecule = QMolecule(hdf5_file)
+        q_mol = QMolecule(hdf5_file)
         warnings.filterwarnings("default", category=DeprecationWarning)
-        molecule.load()
-        return ElectronicStructureDriverResult.from_legacy_driver_result(molecule)
+        q_mol.load()
+
+        new_hdf5_file = hdf5_file
+        if not replace:
+            new_hdf5_file = hdf5_file.with_name(str(hdf5_file.stem) + "_new.hdf5")
+
+        driver_result = ElectronicStructureDriverResult.from_legacy_driver_result(q_mol)
+        save_to_hdf5(driver_result, str(new_hdf5_file), replace=replace)
+
+    def run(self) -> GroupedSecondQuantizedProperty:
+        """
+        Returns:
+            GroupedSecondQuantizedProperty re-constructed from the HDF5 file.
+
+        Raises:
+            LookupError: file not found.
+            QiskitNatureError: if the HDF5 file did not contain a GroupedSecondQuantizedProperty.
+        """
+        hdf5_file = self._get_path()
+
+        legacy_hdf5_file = False
+
+        with h5py.File(hdf5_file, "r") as file:
+            if "origin_driver" in file.keys():
+                legacy_hdf5_file = True
+                LOGGER.warning(
+                    "Your HDF5 file contains the legacy QMolecule object! You should consider "
+                    "converting it to the new property framework, see HDF5Driver.convert"
+                )
+
+        if legacy_hdf5_file:
+            warnings.filterwarnings("ignore", category=DeprecationWarning)
+            molecule = QMolecule(hdf5_file)
+            warnings.filterwarnings("default", category=DeprecationWarning)
+            molecule.load()
+            return ElectronicStructureDriverResult.from_legacy_driver_result(molecule)
+
+        driver_result = load_from_hdf5(str(hdf5_file))
+
+        if not isinstance(driver_result, GroupedSecondQuantizedProperty):
+            raise QiskitNatureError(
+                f"Expected a GroupedSecondQuantizedProperty but found a {type(driver_result)} "
+                "object instead."
+            )
+
+        return driver_result

releasenotes/notes/hdf5-driver-bafbbd8e70ee15a6.yaml

@@ -0,0 +1,11 @@
+---
+features:
+  - |
+    The HDF5Driver has been refactored to leverage the new HDF5-integration
+    protocol of Qiskit Nature. The driver still supports loading legacy
+    QMolecule HDF5 files and also provides a conversion utility:
+
+    .. code-block:: python
+
+      driver = HDF5Driver("path_to_qmolecule.hdf5")
+      driver.convert(replace=True)

test/drivers/second_quantization/hdf5d/test_driver_hdf5.py

@@ -1,6 +1,6 @@
 # This code is part of Qiskit.
 #
-# (C) Copyright IBM 2018, 2021.
+# (C) Copyright IBM 2018, 2022.
 #
 # This code is licensed under the Apache License, Version 2.0. You may
 # obtain a copy of this license in the LICENSE.txt file in the root directory
@@ -12,7 +12,12 @@
 
 """ Test Driver HDF5 """
 
+import os
+import pathlib
+import shutil
+import tempfile
 import unittest
+
 from test import QiskitNatureTestCase
 from test.drivers.second_quantization.test_driver import TestDriver
 from qiskit_nature.drivers.second_quantization import HDF5Driver
@@ -30,6 +35,72 @@ def setUp(self):
         )
         self.driver_result = driver.run()
 
+    def test_convert(self):
+        """Test the legacy-conversion method."""
+        legacy_file_path = self.get_resource_path(
+            "test_driver_hdf5_legacy.hdf5", "drivers/second_quantization/hdf5d"
+        )
+
+        with self.subTest("replace=True"):
+            # pylint: disable=consider-using-with
+            tmp_file = tempfile.NamedTemporaryFile(delete=False, suffix=".hdf5")
+            tmp_file.close()
+            os.unlink(tmp_file.name)
+            shutil.copy(legacy_file_path, tmp_file.name)
+            try:
+                driver = HDF5Driver(tmp_file.name)
+                driver.convert(replace=True)
+                with self.assertRaises(AssertionError):
+                    # NOTE: we can use assertNoLogs once Python 3.10 is the default
+                    with self.assertLogs(
+                        logger="qiskit_nature.drivers.second_quantization.hdf5d.hdf5driver",
+                        level="WARNING",
+                    ):
+                        driver.run()
+            finally:
+                os.unlink(tmp_file.name)
+
+        with self.subTest("replace=False"):
+            # pylint: disable=consider-using-with
+            tmp_file = tempfile.NamedTemporaryFile(delete=False, suffix=".hdf5")
+            tmp_file.close()
+            new_file_name = pathlib.Path(tmp_file.name).with_name(
+                str(pathlib.Path(tmp_file.name).stem) + "_new.hdf5"
+            )
+            os.unlink(tmp_file.name)
+            shutil.copy(legacy_file_path, tmp_file.name)
+            try:
+                driver = HDF5Driver(tmp_file.name)
+                driver.convert(replace=False)
+                with self.assertLogs(
+                    logger="qiskit_nature.drivers.second_quantization.hdf5d.hdf5driver",
+                    level="WARNING",
+                ):
+                    driver.run()
+                with self.assertRaises(AssertionError):
+                    # NOTE: we can use assertNoLogs once Python 3.10 is the default
+                    with self.assertLogs(
+                        logger="qiskit_nature.drivers.second_quantization.hdf5d.hdf5driver",
+                        level="WARNING",
+                    ):
+                        HDF5Driver(new_file_name).run()
+            finally:
+                os.unlink(tmp_file.name)
+                os.unlink(new_file_name)
+
+
+class TestDriverHDF5Legacy(QiskitNatureTestCase, TestDriver):
+    """HDF5 Driver legacy file-support tests."""
+
+    def setUp(self):
+        super().setUp()
+        driver = HDF5Driver(
+            hdf5_input=self.get_resource_path(
+                "test_driver_hdf5_legacy.hdf5", "drivers/second_quantization/hdf5d"
+            )
+        )
+        self.driver_result = driver.run()
+
 
 if __name__ == "__main__":
     unittest.main()