Adapt binary header fix

atomisticparsers/__init__.py

@@ -40,11 +40,7 @@ class EntryPoint(ParserEntryPoint):
     def load(self):
         from nomad.parsing import MatchingParserInterface
 
-        return MatchingParserInterface(
-            **self.dict(),
-            mainfile_binary_header=self.mainfile_binary_header,
-            mainfile_binary_header_re=self.mainfile_binary_header_re,
-        )
+        return MatchingParserInterface(**self.dict())
 
 
 amber_parser_entry_point = EntryPoint(
@@ -78,7 +74,7 @@ def load(self):
     python_package='atomisticparsers.asap',
     mainfile_binary_header_re=b'AFFormatASE\\-Trajectory',
     mainfile_mime_re='application/octet-stream',
-    mainfile_name_re=r'.*.traj$', # can this be specified here? to directly check for the emt calculator maybe? somehow we need to seperate the general ase/traj parser from the asap parser
+    mainfile_name_re=r'.*.traj$',  # can this be specified here? to directly check for the emt calculator maybe? somehow we need to seperate the general ase/traj parser from the asap parser
     parser_class_name='atomisticparsers.asap.AsapParser',
     code_name='ASAP',
     code_homepage='https://wiki.fysik.dtu.dk/asap',

atomisticparsers/gromacs/parser.py

@@ -53,7 +53,9 @@
     x_gromacs_section_input_output_files,
 )
 from atomisticparsers.utils import MDAnalysisParser, MDParser
-from simulationworkflowschema.molecular_dynamics import get_bond_list_from_model_contributions
+from simulationworkflowschema.molecular_dynamics import (
+    get_bond_list_from_model_contributions,
+)
 
 re_float = r'[-+]?\d+\.*\d*(?:[Ee][-+]\d+)?'
 re_n = r'[\n\r]'

atomisticparsers/lammps/parser.py

@@ -44,7 +44,9 @@
     x_lammps_section_control_parameters,
 )
 from atomisticparsers.utils import MDAnalysisParser, MDParser
-from simulationworkflowschema.molecular_dynamics import get_bond_list_from_model_contributions
+from simulationworkflowschema.molecular_dynamics import (
+    get_bond_list_from_model_contributions,
+)
 
 
 re_float = r'[-+]?\d+\.*\d*(?:[Ee][-+]\d+)?'

atomisticparsers/utils/mdanalysis.py

@@ -35,7 +35,10 @@
 
 from nomad.units import ureg
 from nomad.parsing.file_parser import FileParser
-from simulationworkflowschema.molecular_dynamics import BeadGroup, shifted_correlation_average
+from simulationworkflowschema.molecular_dynamics import (
+    BeadGroup,
+    shifted_correlation_average,
+)
 
 
 MOL = 6.022140857e23