def __init__( self, settings, molecule, job_name, plams_dir=None, work_dir=None, properties=None, status="done", ): """ :param settings: Job Settings. :type settings: :class:`~qmworks.Settings` :param molecule: molecular Geometry :type molecule: plams Molecule :param job_name: Name of the computations :type job_name: str :param plams_dir: path to the ``Plams`` folder. :type plams_dir: str :param work_dir: scratch or another directory different from the `plams_dir`. type work_dir: str :param properties: path to the `JSON` file containing the data to load the parser on the fly. :type properties: str """ self.settings = settings self._molecule = molecule xs = pkg.resource_string("qmworks", properties) self.prop_dict = json2Settings(xs) self.archive = {"plams_dir": Path(plams_dir), "work_dir": work_dir} self.job_name = job_name self.status = status
def get_generic_dict(self): """ Loads the JSON file containing the translation from generic to the specific keywords of ``self.pkg_name``. """ path = join("data/dictionaries", self.generic_dict_file) str_json = pkg.resource_string("qmworks", path) return json2Settings(str_json)
def __init__(self, settings, molecule, job_name, plams_dir=None, work_dir=None, path_hdf5=None, project_name=None, properties=None): """ :param settings: Job Settings. :type settings: :class:`~qmworks.Settings` :param molecule: molecular Geometry :type molecule: plams Molecule :param job_name: Name of the computations :type job_name: str :param plams_dir: path to the ``Plams`` folder. :type plams_dir: str :param work_dir: scratch or another directory different from the `plams_dir`. type work_dir: str :param hdf5_file: path to the file containing the numerical results. :type hdf5_file: str :param properties: path to the `JSON` file containing the properties addresses inside the `HDF5` file. :type properties: str """ self.settings = settings self._molecule = molecule self.hdf5_file = path_hdf5 xs = pkg.resource_string("qmworks", properties) self.prop_dict = json2Settings(xs) self.archive = { "plams_dir": Path(plams_dir), 'work_dir': work_dir, "path_hdf5": path_hdf5 } self.project_name = project_name self.job_name = job_name