Manage TensorReporter with open file

dimsim/_tests/compute/test_equilibration.py

@@ -0,0 +1,35 @@
+import shutil
+from importlib.resources import files
+
+import pytest
+from parsl import File
+
+from dimsim.compute._equilibrate import _run_equilibration
+from dimsim.compute._files import MinimizationFiles
+
+
+@pytest.fixture
+def minimization_future() -> dict[str, MinimizationFiles]:
+    return {
+        "simulation_files": MinimizationFiles(
+            topology=File(files("dimsim") / "_tests/data/app_files/sample_density/minimized_topology.pdb"),
+            system=File(files("dimsim") / "_tests/data/app_files/sample_density/minimized_system.xml"),
+            integrator=File(files("dimsim") / "_tests/data/app_files/sample_density/minimized_integrator.xml"),
+            checkpoint=File(files("dimsim") / "_tests/data/app_files/sample_density/minimized_checkpoint.chk"),
+        )
+    }
+
+
+def test_basic(tmp_path, minimization_future):
+    for file in ["compute_config.json", "packed_topology.pdb", "openmm_system.xml"]:
+        shutil.copy(
+            str(files("dimsim") / f"_tests/data/app_files/sample_density/{file}"),
+            str(tmp_path / file),
+        )
+    pass
+
+    _run_equilibration(
+        equilibration_config=None,  # Replace with an actual EquilibrationConfig object
+        minimization_future=minimization_future,
+        job_dir=str(tmp_path),
+    )

dimsim/_tests/compute/test_produce.py

@@ -0,0 +1,39 @@
+import shutil
+from importlib.resources import files
+
+import pytest
+from parsl import File
+
+from dimsim.compute._files import EquilibrationFiles
+from dimsim.compute._produce import _run_production
+
+
+@pytest.fixture
+def equilibration_future() -> dict[str, EquilibrationFiles]:
+    return {
+        "simulation_files": EquilibrationFiles(
+            topology=File(files("dimsim") / "_tests/data/app_files/sample_density/equilibrated_topology.pdb"),
+            dcd_trajectory=File("foo.dcd"),
+            msgpack_trajectory=File("foo.msgpack"),
+            log=File(files("dimsim") / "_tests/data/app_files/sample_density/equilibrate.log"),
+            state_data=File(files("dimsim") / "_tests/data/app_files/sample_density/equilibration.csv"),
+            system=File(files("dimsim") / "_tests/data/app_files/sample_density/equilibration_system.xml"),
+            integrator=File(files("dimsim") / "_tests/data/app_files/sample_density/equilibration_integrator.xml"),
+            checkpoint=File(files("dimsim") / "_tests/data/app_files/sample_density/equilibration_checkpoint.chk"),
+        )
+    }
+
+
+def test_basic(tmp_path, equilibration_future):
+    for file in ["compute_config.json", "packed_topology.pdb", "openmm_system.xml"]:
+        shutil.copy(
+            str(files("dimsim") / f"_tests/data/app_files/sample_density/{file}"),
+            str(tmp_path / file),
+        )
+    pass
+
+    _run_production(
+        production_config=None,  # Replace with an actual ProductionConfig object
+        equilibration_future=equilibration_future,
+        job_dir=str(tmp_path),
+    )

dimsim/_tests/data/app_files/make_sample_density_files.py

@@ -40,7 +40,7 @@
     data_entry=target,
     force_field="openff-2.3.0.offxml",
     n_molecules=200,
-)[0]
+)[0][0]
 
 with open("sample_density/compute_config.json", "w") as compute_config:
     json.dump(compute, compute_config, indent=4)
@@ -72,7 +72,6 @@
 )
 
 analysis_result = _run_density_analysis(
-    production_future=production_result,
     job_dir="sample_density",
 )