conftest
funcmake_test_record(hash_value, status='build', **overrides) → dict[str, str]Create a test database record for RUN_DATABASE.
paramhash_valuestrSimulation hash
paramstatusstr= 'build'Simulation status (default: "build")
paramoverridesAny= {}Returns
dictRecord dict suitable for DataManager.save_data()
func_sample_rows() → list[dict[str, object]]Sample CSV rows for creating test BuildInput models.
Uses simple 3-character residue names and simple SMILES to avoid validation issues in tests. Returns 2 rows with different total_count to generate unique hashes.
Returns
list[dict[str, object]]func_write_csv_with_models(tmp_path) → tuple[Path, list]Create a CSV file and return path and BuildInput models.
paramtmp_pathPathReturns
tuple[pathlib.Path, list]func_create_simulation_folder(tmp_path, hash_value, status, build_input) → PathCreate a complete simulation folder with appropriate status files.
Status files created based on status parameter:
- "completed": prod.gro
- "production": prod.xtc (but NOT prod.gro)
- "equilibrated": min.gro, nvt.gro, npt.gro (but NOT prod.xtc or prod.gro)
- "build": no simulation output files
Also creates system.pdb structure file for Simulation class compatibility.
paramtmp_pathPathparamhash_valuestrparamstatusstrparambuild_inputReturns
pathlib.Pathfunctemp_run_db(tmp_path, monkeypatch)Force RUN_DATABASE to use a temporary sqlite file.
paramtmp_pathparammonkeypatchReturns
Nonefunctemp_analysis_db(tmp_path, monkeypatch)Force analysis database to use a temporary sqlite file.
paramtmp_pathparammonkeypatchReturns
None