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