@@ -88,10 +88,10 @@ def _construct_builder(self, **kwargs) -> engine.ProcessBuilder: # noqa: PLR091
8888 builder .structure = structure
8989
9090 # Set options
91- builder .vasp .calc .options = plugins . DataFactory ( 'core.dict' )( dict = engines ['relax' ]['options' ])
91+ builder .vasp .calc .options = engines ['relax' ]['options' ]
9292
9393 # Set workchain related inputs, in this case, give more explicit output to report
94- builder .verbose = plugins . DataFactory ( 'core.bool' )( True )
94+ builder .verbose = True
9595
9696 # Fetch initial parameters from the protocol file.
9797 # Here we set the protocols fast, moderate and precise. These currently have no formal meaning.
@@ -139,7 +139,7 @@ def _construct_builder(self, **kwargs) -> engine.ProcessBuilder: # noqa: PLR091
139139 }
140140 }
141141 )
142- builder .vasp .settings = plugins . DataFactory ( 'core.dict' )( dict = settings )
142+ builder .vasp .settings = settings
143143
144144 # Configure the handlers
145145 handler_overrides = {
@@ -150,17 +150,15 @@ def _construct_builder(self, **kwargs) -> engine.ProcessBuilder: # noqa: PLR091
150150 'handler_unfinished_calc_generic' : {'enabled' : False },
151151 'handler_electronic_conv' : {'enabled' : False },
152152 }
153- builder .vasp .handler_overrides = plugins . DataFactory ( 'core.dict' )( dict = handler_overrides )
153+ builder .vasp .handler_overrides = handler_overrides
154154
155155 # Set the parameters on the builder, put it in the code namespace to pass through
156156 # to the code inputs
157- builder .vasp .parameters = plugins . DataFactory ( 'core.dict' )( dict = { 'incar' : parameters_dict })
157+ builder .vasp .parameters = parameters_dict
158158
159159 # Set potentials and their mapping
160- builder .vasp .potential_family = plugins .DataFactory ('str' )(protocol ['potential_family' ])
161- builder .vasp .potential_mapping = plugins .DataFactory ('core.dict' )(
162- dict = self ._potential_mapping [protocol ['potential_mapping' ]]
163- )
160+ builder .vasp .potential_family = protocol ['potential_family' ]
161+ builder .vasp .potential_mapping = self ._potential_mapping [protocol ['potential_mapping' ]]
164162
165163 # Set the kpoint grid from the density in the protocol
166164 kpoints = plugins .DataFactory ('core.array.kpoints' )()
@@ -212,7 +210,7 @@ def _construct_builder(self, **kwargs) -> engine.ProcessBuilder: # noqa: PLR091
212210 threshold = threshold_forces
213211 else :
214212 threshold = protocol ['relax' ]['threshold_forces' ]
215- relax_settings .force_cutoff = plugins . DataFactory ( 'float' )( threshold )
213+ relax_settings .force_cutoff = threshold
216214
217215 if threshold_stress is not None :
218216 raise ValueError ('Using a stress threshold is not directly available in VASP during relaxation.' )
0 commit comments