import os from pathlib import Path import subprocess from test_basic_usage import REPO_ROOT, DATA_DIR, normalise_output def test_basic_usage(tmp_path): # setup test data af_id = "AF-A0A0A9LVA1-F1-model_v4" example_structure_path = DATA_DIR / f"{af_id}.pdb" expected_cols = [ ['chain_id', 'sequence_md5', 'nres', 'ndom', 'chopping', 'confidence'], ['AF-A0A0A9LVA1-F1-model_v4', 'aed99aecb8126442b8129ea77da917af', '16', '0', 'NULL', '0.932'], ] expected_output = "\n".join(["\t".join(row) for row in expected_cols]) orig_path = Path.cwd() script_path = REPO_ROOT / "scripts" / "get_predictions.py" model_path = REPO_ROOT / "weight" / "model_v1" results_file = tmp_path / "test_output.tsv" # make sure we can run this in an isolated directory results_output = None try: os.chdir(str(tmp_path)) cmd_args = ["python", str(script_path), "--structure_file", str(example_structure_path), "-o", str(results_file), "--model_dir", str(model_path), "--renumber_pdbs", ] completed_process = subprocess.run(cmd_args, check=True, capture_output=True) results_output = results_file.read_text().strip() except subprocess.CalledProcessError as e: print(f"ERROR: CMD: {e.cmd}") print(f"ERROR: STDOUT: {e.stdout.decode()}") print(f"ERROR: STDERR: {e.stderr.decode()}") raise finally: os.chdir(str(orig_path)) # check the process ran successfully assert completed_process.returncode == 0 # check the output file has the expected content assert normalise_output(results_output) == normalise_output(expected_output) # check that the logs warned about stride failing assert "Stride failed" in completed_process.stderr.decode()