def test__write():
_yaml_filename_in = 'pypospack.qoi.yaml'
_yaml_filename_out = 'pypospack.qoi.yaml.out'
from pypospack.qoi import QoiDatabase
qoidb = QoiDatabase()
qoidb.read(filename=_yaml_filename_in)
qoidb.write(filename=_yaml_filename_out)
qoidb.read(filename=_yaml_filename_out)
['defect','MgO_NaCl_fr_a'],
['reservoir','MgO_NaCl']
)),
target = 10.978)
qoi_db.add_qoi(\
name = 'MgO_NaCl.fr_c',
qoi_type = 'defect_energy',
structures = OrderedDict((
['defect','MgO_NaCl_fr_c'],
['reservoir','MgO_NaCl']
)),
target = 8.986)
qoi_db.add_qoi(\
name = 'MgO_NaCl.sch',
qoi_type = 'defect_energy',
structures = OrderedDict((
['defect','MgO_NaCl_sch'],
['reservoir','MgO_NaCl']
)),
target = 5.067)
qoi_db.add_qoi(\
name = 'MgO_NaCl.001s',
qoi_type = 'surface_energy',
structures = ['MgO_NaCl_001_s','MgO_NaCl'],
target = 0.05595)
qoi_db.write(filename='pypospack.qoi.yaml')
for k, v in qoi_db.qois.items():
print(k, v)