def set_workdir(self, workdir, chroot=False):
"""
Set the working directory. Cannot be set more than once unless chroot is True
"""
if not chroot and hasattr(self, "workdir") and self.workdir != workdir:
raise ValueError("self.workdir != workdir: %s, %s" %
(self.workdir, workdir))
# Directories with (input|output|temporary) data.
self.workdir = os.path.abspath(workdir)
self.indir = Directory(os.path.join(self.workdir, "indata"))
self.outdir = Directory(os.path.join(self.workdir, "outdata"))
self.tmpdir = Directory(os.path.join(self.workdir, "tmpdata"))
def set_workdir(self, workdir):
"""Set the working directory."""
self.workdir = os.path.abspath(workdir)
# Files required for the execution.
self.input_file = File(os.path.join(self.workdir, "run.abi"))
self.output_file = File(os.path.join(self.workdir, "run.abo"))
self.files_file = File(os.path.join(self.workdir, "run.files"))
self.log_file = File(os.path.join(self.workdir, "run.log"))
self.stderr_file = File(os.path.join(self.workdir, "run.err"))
# Directories with input|output|temporary data.
self.indir = Directory(os.path.join(self.workdir, "indata"))
self.outdir = Directory(os.path.join(self.workdir, "outdata"))
self.tmpdir = Directory(os.path.join(self.workdir, "tmpdata"))
def __init__(self,
workdir,
manager,
auto_restart=False,
pickle_protocol=-1):
"""
Args:
workdir:
String specifying the directory where the workflows will be produced.
manager:
`TaskManager` object responsible for the submission of the jobs.
auto_restart:
True if unconverged calculations should be restarted automatically.
pickle_procol:
Pickle protocol version used for saving the status of the object.
-1 denotes the latest version supported by the python interpreter.
"""
super(AbinitFlow, self).__init__()
self.workdir = os.path.abspath(workdir)
self.creation_date = time.asctime()
self.manager = manager.deepcopy()
self.auto_restart = auto_restart
# List of workflows.
self._works = []
# List of callbacks that must be executed when the dependencies reach S_OK
self._callbacks = []
# Directories with (input|output|temporary) data.
self.indir = Directory(os.path.join(self.workdir, "indata"))
self.outdir = Directory(os.path.join(self.workdir, "outdata"))
self.tmpdir = Directory(os.path.join(self.workdir, "tmpdata"))
self.pickle_protocol = int(pickle_protocol)
