Source code for pysisyphus.testing

import importlib
import shutil

from pysisyphus.config import Config, DEFAULTS
from pysisyphus import logger

    import pytest
except ModuleNotFoundError:
    logger.warning("pytest package could not be imported.")

"""Inspired by

Maybe implement something like this to make test access easier

_reason = "Calculator {} is not available."
_using_cache = dict()
# Python modules to be imported using importlib.import_module
    "dftd4": "dftd4",
    "pyscf": "pyscf",
    "dalton": "daltonproject",
    "qcengine": "qcengine",
    "openmm": "simtk.openmm",
    "thermoanalysis": "thermoanalysis",
    "pyxtb": "xtb.interface",
    "obabel": "openbabel.openbabel",

[docs] def module_available(calculator): try: import_name = IMPORT_DICT[calculator] except KeyError: return False try: _ = importlib.import_module(import_name) available = True except (ModuleNotFoundError, ImportError): available = False return available
[docs] class DummyMark: def __init__(self, available): self.args = (available, )
[docs] def using(calculator, set_pytest_mark=True): """Calling disabling set_pytest_mark avoids a runtime dependency on pytest.""" calculator = calculator.lower() if calculator not in _using_cache: available = False # Look into .pysisyphusrc first try: cmd = Config[calculator]["cmd"] except KeyError: # Try defaults last try: cmd = DEFAULTS[calculator] except KeyError: cmd = None # Look for dscf availability if calculator == "turbomole": cmd = "dscf" # Check if cmd is available on $PATH if cmd is not None: available = bool(shutil.which(cmd)) # Handling native python packages from here else: available = module_available(calculator) reason = _reason.format(calculator) skipif = not available if set_pytest_mark: mark = pytest.mark.skipif(skipif, reason=reason) else: mark = DummyMark(skipif) _using_cache[calculator] = mark return _using_cache[calculator]
[docs] def available(calculator, **kwargs): # True when skipif is False return not using(calculator, **kwargs).args[0]