Duck tape broken networks

industry_benchmarks/utils/tests/test_tape_networks.py

@@ -0,0 +1,55 @@
+import pathlib
+
+import pytest
+from importlib import resources
+import os
+import json
+import glob
+from gufe.tokenization import JSON_HANDLER
+import click.testing
+from openfe.setup import LigandNetwork
+from openfe.protocols import openmm_rfe
+from ..tape_networks import cli_do_taping as main
+
+
+@pytest.fixture
+def results():
+ with resources.files("utils.tests.data.bace_inputs") as d:
+ yield pathlib.Path(d / "results_broken_network/*json")
+
+
+@pytest.fixture
+def input_alchemical_network():
+ with resources.files("utils.tests.data.bace_inputs") as d:
+ yield str(d / "alchemical_network.json")
+
+
+@pytest.fixture
+def output_dir():
+ return pathlib.Path("utils.tests.data.bace_inputs.tapesForAlchemicalNetwork")
+
+
+class TestScript:
+ def test_invoke(self):
+ runner = click.testing.CliRunner()
+ with runner.isolated_filesystem():
+ result = runner.invoke(main, ["--help"])
+ assert result.exit_code == 0
+ assert "Usage: cli-do-taping" in result.output
+
+ def test_do_taping(self, results, input_alchemical_network, output_dir):
+ runner = click.testing.CliRunner()
+ with runner.isolated_filesystem():
+ # Test warning for charge changing transformations
+ result = runner.invoke(
+ main,
+ ["-rp", results, "-ia", input_alchemical_network, "-oa", output_dir],
+ )
+ assert result.exit_code == 0
+ assert os.path.exists(str(output_dir))
+ # Create a list of all .json files
+ output_files = list(output_dir.glob("transformations/*.json"))
+ # Check if the output files are created
+ assert len(output_files) == 12
+ for f in output_files:
+ assert f.is_file()