added test_drones and test_files

src/atomate2/qchem/files.py

@@ -30,7 +30,7 @@ def copy_qchem_outputs(
     """
     Copy QChem output files to the current directory.
 
-    For folders containing multiple calculations (e.g., suffixed with opt1, opt2,
+    For folders containing multiple calculations (e.g., suffixed with opt_1, opt_2,
     etc), this function will only copy the files with the highest numbered suffix
     and the suffix will be removed. Additional qchem files will be also be copied
     with the same suffix applied.
@@ -116,37 +116,13 @@ def get_largest_opt_extension(
     opt_files = file_client.glob(Path(directory) / "*.opt*", host=host)
     if len(opt_files) == 0:
         return ""
-
-    numbers = [re.search(r".opt(\d+)", file.name).group(1) for file in opt_files]
+    numbers = []
+    for file in opt_files:
+        match = re.search(r"\.opt_(\d+)", file.name)
+        if match:
+            numbers.append(match.group(1))
+
+    if not numbers:
+        return ""  # No matches found
     max_relax = max(numbers, key=lambda x: int(x))
-    return f".opt{max_relax}"
-
-
-# def write_qchem_input_set(
-#     molecule: Molecule,
-#     input_set_generator: QChemInputGenerator,
-#     directory: str | Path = ".",
-#     # from_prev: bool = False,
-#     **kwargs,
-# ):
-#     """
-#     Write QChem input set.
-
-#     Parameters
-#     ----------
-#     molecule : .Molecule
-#         A molecule.
-#     input_set_generator : .QChemInputGenerator
-#         A QChem input set generator.
-#     directory : str or Path
-#         The directory to write the input files to.
-#     # from_prev : bool
-#     #     Whether to initialize the input set from a previous calculation.
-#     **kwargs
-#         Keyword arguments that will be passed to :obj:`.QChemInputSet.write_input`.
-#     """
-#     # prev_dir = "." if from_prev else None
-#     qis = input_set_generator.get_input_set(molecule)
-
-#     logger.info("Writing QChem input set.")
-#     qis.write_input(directory, **kwargs)
+    return f".opt_{max_relax}"

tests/qchem/test_drones.py

@@ -0,0 +1,7 @@
+from atomate2.qchem.drones import QChemDrone
+
+
+def test_structure_optimization(qchem_test_dir):
+    drone = QChemDrone()
+    doc = drone.assimilate(qchem_test_dir / "water_single_point" / "outputs")
+    assert doc

tests/qchem/test_files.py

@@ -0,0 +1,43 @@
+from pathlib import Path
+
+import pytest
+
+from atomate2.qchem.files import copy_qchem_outputs, get_largest_opt_extension
+
+
+@pytest.mark.parametrize(
+    "files",
+    [
+        ("custodian.json.gz","FW.json.gz"),
+    ],
+)
+def test_copy_qchem_outputs_sp(qchem_test_dir, tmp_dir, files):
+    path = qchem_test_dir / "water_single_point" / "outputs"
+    copy_qchem_outputs(src_dir=path, additional_qchem_files=files)
+
+    for file in files:
+        assert Path(path / file).exists()
+
+
+@pytest.mark.parametrize(
+    "files",
+    [
+       ("custodian.json.gz","FW.json.gz"),
+    ],
+)
+def test_copy_qchem_outputs_freq(qchem_test_dir, tmp_dir, files):
+    path = qchem_test_dir / "water_frequency" / "outputs"
+    copy_qchem_outputs(src_dir=path, additional_qchem_files=files)
+
+    for file in files:
+        assert Path(path / file).exists()
+
+
+def test_get_largest_opt_extension(qchem_test_dir):
+    path = qchem_test_dir / "double_opt_test" / "outputs"
+    extension = get_largest_opt_extension(directory=path)
+    assert extension == ".opt_2"
+
+    path = qchem_test_dir / "water_single_point" / "static" / "outputs"
+    extension = get_largest_opt_extension(directory=path)
+    assert extension == ""