Add test of force constants calculation with QE calculator

test/cui/test_phono3py_load_script.py

@@ -5,8 +5,10 @@
 import pathlib
 from collections.abc import Sequence
 from dataclasses import dataclass, fields
-from typing import Optional
+from typing import Optional, Union
 
+import h5py
+import numpy as np
 import pytest
 
 from phono3py.cui.phono3py_script import main
@@ -19,7 +21,7 @@
 class MockArgs:
     """Mock args of ArgumentParser."""
 
-    filename: Sequence[os.PathLike]
+    filename: Optional[Sequence[os.PathLike]] = None
     conf_filename: Optional[os.PathLike] = None
     fc_calculator: Optional[str] = None
     force_sets_mode: bool = False
@@ -28,11 +30,22 @@ class MockArgs:
     output_yaml_filename: Optional[os.PathLike] = None
     show_num_triplets: bool = False
     write_grid_points: bool = False
+    fc_symmetry: bool = True
+    cell_filename: Optional[str] = None
+    is_bterta: Optional[bool] = None
+    mesh_numbers: Optional[Sequence] = None
+    temperatures: Optional[Sequence] = None
+    input_filename = None
+    output_filename = None
+    input_output_filename = None
 
     def __iter__(self):
         """Make self iterable to support in."""
         return (getattr(self, field.name) for field in fields(self))
 
+    def __contains__(self, item):
+        return item in (field.name for field in fields(self))
+
 
 def test_phono3py_load():
     """Test phono3py-load script."""
@@ -71,19 +84,70 @@ def test_phono3py_load_with_typeII_dataset(fc_calculator, exit_code):
             file_path.unlink()
 
 
-def _get_phono3py_load_args(phono3py_yaml_filepath, fc_calculator=None):
-    # Mock of ArgumentParser.args.
-    mockargs = MockArgs(
-        filename=[phono3py_yaml_filepath],
-        fc_calculator=fc_calculator,
-        log_level=1,
+@pytest.mark.parametrize("load_phono3py_yaml", [True, False])
+def test_phono3py_with_QE_calculator(load_phono3py_yaml):
+    """Test phono3py-load script with QE calculator."""
+    argparse_control = _get_phono3py_load_args(
+        cwd / "phono3py_params-qe-Si222.yaml.xz",
+        load_phono3py_yaml=load_phono3py_yaml,
+        is_bterta=True,
+        temperatures=[
+            "300",
+        ],
+        mesh_numbers=["11", "11", "11"],
     )
+    with pytest.raises(SystemExit):
+        main(**argparse_control)
+
+    with h5py.File("kappa-m111111.hdf5") as f:
+        np.testing.assert_almost_equal(f["kappa"][0, 0], 118.93, decimal=1)
+
+    # Clean files created by phono3py/phono3py-load script.
+    for created_filename in (
+        "phono3py.yaml",
+        "fc2.hdf5",
+        "fc3.hdf5",
+        "kappa-m111111.hdf5",
+    ):
+        file_path = pathlib.Path(cwd_called / created_filename)
+        if file_path.exists():
+            file_path.unlink()
+
+
+def _get_phono3py_load_args(
+    phono3py_yaml_filepath: Union[str, pathlib.Path],
+    fc_calculator: Optional[str] = None,
+    load_phono3py_yaml: bool = True,
+    is_bterta: bool = False,
+    temperatures: Optional[Sequence] = None,
+    mesh_numbers: Optional[Sequence] = None,
+):
+    # Mock of ArgumentParser.args.
+    if load_phono3py_yaml:
+        mockargs = MockArgs(
+            filename=[phono3py_yaml_filepath],
+            fc_calculator=fc_calculator,
+            is_bterta=is_bterta,
+            temperatures=temperatures,
+            mesh_numbers=mesh_numbers,
+            log_level=1,
+        )
+    else:
+        mockargs = MockArgs(
+            filename=[],
+            fc_calculator=fc_calculator,
+            log_level=1,
+            cell_filename=phono3py_yaml_filepath,
+            is_bterta=is_bterta,
+            temperatures=temperatures,
+            mesh_numbers=mesh_numbers,
+        )
 
     # See phono3py-load script.
     argparse_control = {
-        "fc_symmetry": True,
-        "is_nac": True,
-        "load_phono3py_yaml": True,
+        "fc_symmetry": load_phono3py_yaml,
+        "is_nac": load_phono3py_yaml,
+        "load_phono3py_yaml": load_phono3py_yaml,
         "args": mockargs,
     }
     return argparse_control