diff --git a/aiida_aimall/__init__.py b/aiida_aimall/__init__.py index 338db90..06d0914 100644 --- a/aiida_aimall/__init__.py +++ b/aiida_aimall/__init__.py @@ -4,4 +4,4 @@ A plugin to interface AIMAll with AiiDA """ -__version__ = "0.1.21" +__version__ = "0.1.22" diff --git a/aiida_aimall/parsers.py b/aiida_aimall/parsers.py index 1f3f58d..fbbd505 100644 --- a/aiida_aimall/parsers.py +++ b/aiida_aimall/parsers.py @@ -71,7 +71,9 @@ def parse(self, **kwargs): "bcp_properties": self._parse_bcp_props(sum_lines), } if "-atlaprhocps=True" in input_parameters.cmdline_params("foo"): - out_dict["cc_properties"] = self._parse_cc_props() + out_dict["cc_properties"] = self._parse_cc_props( + out_dict["atomic_properties"] + ) # self.outputs.atomic_properties = self._parse_atomic_props(sum_lines) # self.outputs.bcp_properties = self._parse_bcp_props(sum_lines) self.outputs.output_parameters = Dict(out_dict) @@ -79,9 +81,9 @@ def parse(self, **kwargs): return # ExitCode(0) - def _parse_cc_props(self): + def _parse_cc_props(self, atomic_properties): output_filename = self.node.process_class.OUTPUT_FILE - atom_list = list(self.outputs.atomic_properties.keys()) + atom_list = list(atomic_properties.keys()) cc_dict = { x: qt.get_atom_vscc( filename=self.retrieved.get_object_content( @@ -92,7 +94,7 @@ def _parse_cc_props(self): ).split("\n"), atomLabel=x, type="vscc", - atomicProps=self.outputs.atomic_properties.get_dict(), + atomicProps=atomic_properties, is_lines_data=True, ) for x in atom_list