def __init__(self, allowed_keys, **kwargs):
allowed_keys_base = dict()
allowed_keys_base.update(allowed_keys)
MASTObj.__init__(self, allowed_keys_base, **kwargs)
work_dir = '/'.join(self.keywords['name'].split('/')[:-1])
topmeta = Metadata(metafile='%s/metadata.txt' % work_dir)
data = topmeta.read_data(self.keywords['name'].split('/')[-1])
self.meta_dict = dict()
if data:
for datum in data.split(';'):
self.meta_dict[datum.split(':')[0]] = datum.split(
':')[1].strip()
self.metafile = Metadata(metafile='%s/metadata.txt' %
self.keywords['name'])
self.program = self.keywords['program_keys']['mast_program'].lower()
self.logger = loggerutils.get_mast_logger(self.keywords['name'])
sdir = os.path.join(os.path.dirname(self.keywords['name']),
"structure_index_files")
if os.path.exists(sdir):
self.atomindex = AtomIndex(structure_index_directory=sdir)
else:
self.atomindex = None
if self.program == 'vasp':
self.checker = VaspChecker(
name=self.keywords['name'],
program_keys=self.keywords['program_keys'],
structure=self.keywords['structure'])
self.errhandler = VaspError(
name=self.keywords['name'],
program_keys=self.keywords['program_keys'],
structure=self.keywords['structure'])
elif self.program == 'vasp_neb':
self.checker = VaspNEBChecker(
name=self.keywords['name'],
program_keys=self.keywords['program_keys'],
structure=self.keywords['structure'])
self.errhandler = VaspNEBError(
name=self.keywords['name'],
program_keys=self.keywords['program_keys'],
structure=self.keywords['structure'])
elif self.program == 'phon':
self.checker = PhonChecker(
name=self.keywords['name'],
program_keys=self.keywords['program_keys'],
structure=self.keywords['structure'])
self.errhandler = PhonError(
name=self.keywords['name'],
program_keys=self.keywords['program_keys'],
structure=self.keywords['structure'])
elif self.program == 'lammps':
self.checker = LammpsChecker(
name=self.keywords['name'],
program_keys=self.keywords['program_keys'],
structure=self.keywords['structure'])
self.errhandler = GenericError(
name=self.keywords['name'],
program_keys=self.keywords['program_keys'],
structure=self.keywords['structure'])
elif self.program == 'structopt':
self.checker = StructoptChecker(
name=self.keywords['name'],
program_keys=self.keywords['program_keys'],
structure=self.keywords['structure'])
self.errhandler = GenericError(
name=self.keywords['name'],
program_keys=self.keywords['program_keys'],
structure=self.keywords['structure'])
else:
allowed_keys = {'name', 'program_keys', 'structure'}
self.checker = GenericChecker(
name=self.keywords['name'],
program_keys=self.keywords['program_keys'],
structure=self.keywords['structure'])
self.errhandler = GenericError(
name=self.keywords['name'],
program_keys=self.keywords['program_keys'],
structure=self.keywords['structure'])
