From 293fe6075caa36753a46e1250f7fea15e1289cde Mon Sep 17 00:00:00 2001
From: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com>
Date: Wed, 30 Oct 2024 17:53:56 +0000
Subject: [PATCH] Test preprocessing config

---
 tests/test_preprocess.py | 40 ++++++++++++++++++++++++++++++++++++++++
 1 file changed, 40 insertions(+)

diff --git a/tests/test_preprocess.py b/tests/test_preprocess.py
index e0258bd4..1f3068ba 100644
--- a/tests/test_preprocess.py
+++ b/tests/test_preprocess.py
@@ -6,6 +6,7 @@
 import ase.io
 import numpy as np
 import pytest
+import yaml
 from ase.atoms import Atoms
 
 pytest_mace_dir = Path(__file__).parent.parent
@@ -164,3 +165,42 @@ def test_preprocess_data(tmp_path, sample_configs):
     np.testing.assert_allclose(original_forces, h5_forces, rtol=1e-5, atol=1e-8)
 
     print("All checks passed successfully!")
+
+
+def test_preprocess_config(tmp_path, sample_configs):
+    ase.io.write(tmp_path / "sample.xyz", sample_configs)
+
+    preprocess_params = {
+        "train_file": str(tmp_path / "sample.xyz"),
+        "r_max": 5.0,
+        "config_type_weights": "{'Default':1.0}",
+        "num_process": 2,
+        "valid_fraction": 0.1,
+        "h5_prefix": str(tmp_path / "preprocessed_"),
+        "compute_statistics": None,
+        "seed": 42,
+        "energy_key": "REF_energy",
+        "forces_key": "REF_forces",
+        "stress_key": "REF_stress",
+    }
+    filename = tmp_path / "config.yaml"
+    with open(filename, "w", encoding="utf-8") as file:
+        yaml.dump(preprocess_params, file)
+
+    run_env = os.environ.copy()
+    sys.path.insert(0, str(Path(__file__).parent.parent))
+    run_env["PYTHONPATH"] = ":".join(sys.path)
+    print("DEBUG subprocess PYTHONPATH", run_env["PYTHONPATH"])
+
+    cmd = (
+        sys.executable
+        + " "
+        + str(preprocess_data)
+        + " "
+        + "--config"
+        + " "
+        + str(filename)
+    )
+
+    p = subprocess.run(cmd.split(), env=run_env, check=True)
+    assert p.returncode == 0