ruffing

src/perovskite_solar_cell_database/data_tools/__init__.py

@@ -1,3 +1,3 @@
-from .entry_writer import PerovskiteEntryWriter, MyEncoder
+from .entry_writer import MyEncoder, PerovskiteEntryWriter
 from .eqe_parser import EQEAnalyzer
 from .jv_parser import jv_dict_generator

src/perovskite_solar_cell_database/data_tools/entry_writer.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 #
 # Copyright The NOMAD Authors.
 #
@@ -17,12 +16,13 @@
 # limitations under the License.
 #
 
-import pandas as pd
 import json
-import numpy
+import os
 from collections import defaultdict
 from datetime import date, datetime
-import os
+
+import numpy
+import pandas as pd
 
 
 class PerovskiteEntryWriter:

src/perovskite_solar_cell_database/data_tools/eqe_parser.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 #
 # Copyright The NOMAD Authors.
 #
@@ -23,13 +22,13 @@
 # Initially translated to Python by Christian Wolff
 
 
-from scipy import integrate, optimize
+import os
+
+import matplotlib.pyplot as plt
 import numpy as np
 import pandas as pd
-import os
+from scipy import integrate, optimize
 from scipy.signal import savgol_filter
-import matplotlib.pyplot as plt
-
 
 # Constants
 temperature = 300  # in [°K]

src/perovskite_solar_cell_database/data_tools/jv_parser.py

@@ -21,7 +21,7 @@
 
 def jv_dict_generator(filename):
     # Block to clean up some bad characters found in the file which gives trouble reading.
-    f = open(filename, 'r', encoding='cp1252')
+    f = open(filename, encoding='cp1252')
     filedata = f.read()
     f.close()
 
@@ -90,38 +90,38 @@ def jv_dict_generator(filename):
     for i in list_columns:
         if 'rev' in i:
             jv_dict['reverse_scan_Jsc'].append(
-                float('{:0.3e}'.format(abs(df[i].iloc[0])))
+                float(f'{abs(df[i].iloc[0]):0.3e}')
             )
-            jv_dict['reverse_scan_Voc'].append(float('{:0.3e}'.format(df[i].iloc[1])))
-            jv_dict['reverse_scan_FF'].append(float('{:0.3e}'.format(df[i].iloc[2])))
-            jv_dict['reverse_scan_PCE'].append(float('{:0.3e}'.format(df[i].iloc[3])))
-            jv_dict['reverse_scan_Vmp'].append(float('{:0.3e}'.format(df[i].iloc[6])))
+            jv_dict['reverse_scan_Voc'].append(float(f'{df[i].iloc[1]:0.3e}'))
+            jv_dict['reverse_scan_FF'].append(float(f'{df[i].iloc[2]:0.3e}'))
+            jv_dict['reverse_scan_PCE'].append(float(f'{df[i].iloc[3]:0.3e}'))
+            jv_dict['reverse_scan_Vmp'].append(float(f'{df[i].iloc[6]:0.3e}'))
             jv_dict['reverse_scan_Jmp'].append(
-                float('{:0.3e}'.format(abs(df[i].iloc[5])))
+                float(f'{abs(df[i].iloc[5]):0.3e}')
             )
             jv_dict['reverse_scan_series_resistance'].append(
-                float('{:0.3e}'.format(df[i].iloc[7]))
+                float(f'{df[i].iloc[7]:0.3e}')
             )
             jv_dict['reverse_scan_shunt_resistance'].append(
-                float('{:0.3e}'.format(df[i].iloc[8]))
+                float(f'{df[i].iloc[8]:0.3e}')
             )
 
         elif 'for' in i:
             jv_dict['forward_scan_Jsc'].append(
-                abs(float('{:0.3e}'.format(df[i].iloc[0])))
+                abs(float(f'{df[i].iloc[0]:0.3e}'))
             )
-            jv_dict['forward_scan_Voc'].append(float('{:0.3e}'.format(df[i].iloc[1])))
-            jv_dict['forward_scan_FF'].append(float('{:0.3e}'.format(df[i].iloc[2])))
-            jv_dict['forward_scan_PCE'].append(float('{:0.3e}'.format(df[i].iloc[3])))
-            jv_dict['forward_scan_Vmp'].append(float('{:0.3e}'.format(df[i].iloc[6])))
+            jv_dict['forward_scan_Voc'].append(float(f'{df[i].iloc[1]:0.3e}'))
+            jv_dict['forward_scan_FF'].append(float(f'{df[i].iloc[2]:0.3e}'))
+            jv_dict['forward_scan_PCE'].append(float(f'{df[i].iloc[3]:0.3e}'))
+            jv_dict['forward_scan_Vmp'].append(float(f'{df[i].iloc[6]:0.3e}'))
             jv_dict['forward_scan_Jmp'].append(
-                float('{:0.3e}'.format(abs(df[i].iloc[5])))
+                float(f'{abs(df[i].iloc[5]):0.3e}')
             )
             jv_dict['forward_scan_series_resistance'].append(
-                float('{:0.3e}'.format(df[i].iloc[7]))
+                float(f'{df[i].iloc[7]:0.3e}')
             )
             jv_dict['forward_scan_shunt_resistance'].append(
-                float('{:0.3e}'.format(df[i].iloc[8]))
+                float(f'{df[i].iloc[8]:0.3e}')
             )
 
     jv_dict['no_cells'] = len(jv_dict['reverse_scan_Jsc'])

src/perovskite_solar_cell_database/schema.py

@@ -3,35 +3,30 @@
 )
 
 if TYPE_CHECKING:
-    from nomad.datamodel.datamodel import (
-        EntryArchive,
-    )
-    from structlog.stdlib import (
-        BoundLogger,
-    )
+    pass
 
-from nomad.datamodel.data import UseCaseElnCategory
 from nomad.config import config
-from nomad.datamodel.data import Schema
+from nomad.datamodel.data import Schema, UseCaseElnCategory
+from nomad.metainfo import SchemaPackage, Section, SubSection
+
 from .schema_sections import (
-    Ref,
-    Cell,
-    Module,
-    Substrate,
+    EQE,
     ETL,
-    Perovskite,
-    PerovskiteDeposition,
     HTL,
-    Backcontact,
+    JV,
     Add,
+    Backcontact,
+    Cell,
     Encapsulation,
-    JV,
+    Module,
+    Outdoor,
+    Perovskite,
+    PerovskiteDeposition,
+    Ref,
     Stabilised,
-    EQE,
     Stability,
-    Outdoor,
+    Substrate,
 )
-from nomad.metainfo import Package, Section, SubSection, SchemaPackage
 
 configuration = config.get_plugin_entry_point('perovskite_solar_cell_database:schema')
 

src/perovskite_solar_cell_database/schema_sections/__init__.py

@@ -1,19 +1,19 @@
-from .ref import Ref
+from .add import Add
+from .backcontact import Backcontact
 from .cell import Cell
-from .module import Module
-from .substrate import Substrate
+from .encapsulation import Encapsulation
+from .eqe import EQE
 from .etl import ETL
-from .perovskite import Perovskite
-from .perovskite_deposition import PerovskiteDeposition
+from .formula_normalizer import PerovskiteFormulaNormalizer
 from .htl import HTL
-from .backcontact import Backcontact
-from .add import Add
-from .encapsulation import Encapsulation
+from .ions.ion import Ion
 from .jv import JV, JVcurve
+from .module import Module
+from .outdoor import Outdoor
+from .perovskite import Perovskite
+from .perovskite_deposition import PerovskiteDeposition
+from .ref import Ref
 from .stabilised import Stabilised
-from .eqe import EQE
 from .stability import Stability
-from .outdoor import Outdoor
+from .substrate import Substrate
 from .utils import add_band_gap, add_solar_cell
-from .formula_normalizer import PerovskiteFormulaNormalizer
-from .ions.ion import Ion

src/perovskite_solar_cell_database/schema_sections/add.py

@@ -1,6 +1,5 @@
-import numpy as np
-from nomad.metainfo import Quantity
 from nomad.datamodel.data import ArchiveSection
+from nomad.metainfo import Quantity
 
 
 class Add(ArchiveSection):

src/perovskite_solar_cell_database/schema_sections/backcontact.py

@@ -1,6 +1,7 @@
-from perovskite_solar_cell_database.schema_sections.utils import add_solar_cell
-from nomad.metainfo import Quantity
 from nomad.datamodel.data import ArchiveSection
+from nomad.metainfo import Quantity
+
+from perovskite_solar_cell_database.schema_sections.utils import add_solar_cell
 
 
 class Backcontact(ArchiveSection):

src/perovskite_solar_cell_database/schema_sections/cell.py

@@ -1,9 +1,11 @@
 import numpy as np
-from perovskite_solar_cell_database.schema_sections.utils import add_solar_cell
-from nomad.metainfo import Quantity
 from nomad.datamodel.data import ArchiveSection
-from .vars import cell_enum_edit_quantity_suggestions
 from nomad.datamodel.results import Properties
+from nomad.metainfo import Quantity
+
+from perovskite_solar_cell_database.schema_sections.utils import add_solar_cell
+
+from .vars import cell_enum_edit_quantity_suggestions
 
 
 class Cell(ArchiveSection):

src/perovskite_solar_cell_database/schema_sections/encapsulation.py

@@ -1,6 +1,6 @@
 import numpy as np
-from nomad.metainfo import Quantity
 from nomad.datamodel.data import ArchiveSection
+from nomad.metainfo import Quantity
 
 
 class Encapsulation(ArchiveSection):

src/perovskite_solar_cell_database/schema_sections/eqe.py

@@ -1,10 +1,11 @@
 import numpy as np
+from nomad.datamodel.data import ArchiveSection
 from nomad.datamodel.metainfo.plot import PlotSection
 from nomad.metainfo import Quantity, Section
-from nomad.datamodel.data import ArchiveSection
-from .perovskite import Perovskite
 from nomad.units import ureg
 
+from .perovskite import Perovskite
+
 
 class EQE(PlotSection, ArchiveSection):
     """

src/perovskite_solar_cell_database/schema_sections/etl.py

@@ -1,7 +1,9 @@
-from .vars import etl_enum_edit_quantity_suggestions
-from perovskite_solar_cell_database.schema_sections.utils import add_solar_cell
-from nomad.metainfo import Quantity
 from nomad.datamodel.data import ArchiveSection
+from nomad.metainfo import Quantity
+
+from perovskite_solar_cell_database.schema_sections.utils import add_solar_cell
+
+from .vars import etl_enum_edit_quantity_suggestions
 
 
 class ETL(ArchiveSection):

src/perovskite_solar_cell_database/schema_sections/formula_normalizer.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 #
 # Copyright The NOMAD Authors.
 #
@@ -17,6 +16,7 @@
 # limitations under the License.
 
 import re
+
 from pymatgen.core import Composition
 
 preprocess_rules = {'FAPbI': 'FAPbI3', 'MAPbI': 'MAPbI3'}

src/perovskite_solar_cell_database/schema_sections/htl.py

@@ -1,6 +1,7 @@
-from perovskite_solar_cell_database.schema_sections.utils import add_solar_cell
-from nomad.metainfo import Quantity
 from nomad.datamodel.data import ArchiveSection
+from nomad.metainfo import Quantity
+
+from perovskite_solar_cell_database.schema_sections.utils import add_solar_cell
 
 
 class HTL(ArchiveSection):

src/perovskite_solar_cell_database/schema_sections/ions/__init__.py

@@ -1,9 +1,9 @@
 from .ion import Ion
 from .ion_vars import (
     ion_a,
-    ion_b,
-    ion_c,
     ion_a_coefficients,
+    ion_b,
     ion_b_coefficients,
+    ion_c,
     ion_c_coefficients,
 )

src/perovskite_solar_cell_database/schema_sections/ions/ion.py

@@ -1,8 +1,9 @@
-from nomad.datamodel.metainfo.basesections import PureSubstanceSection
-from nomad.metainfo import Quantity
-import openpyxl
 import os
+
+import openpyxl
 from ase import Atoms
+from nomad.datamodel.metainfo.basesections import PureSubstanceSection
+from nomad.metainfo import Quantity
 
 
 class Ion(PureSubstanceSection):

src/perovskite_solar_cell_database/schema_sections/jv.py

@@ -1,9 +1,10 @@
 import numpy as np
-from .utils import add_solar_cell
+from nomad.datamodel.data import ArchiveSection
 from nomad.datamodel.metainfo.plot import PlotSection
+from nomad.metainfo import Quantity, Section, SubSection
 from nomad.units import ureg
-from nomad.metainfo import Section, Quantity, SubSection
-from nomad.datamodel.data import ArchiveSection
+
+from .utils import add_solar_cell
 
 
 class JVcurve(PlotSection, ArchiveSection):

src/perovskite_solar_cell_database/schema_sections/module.py

@@ -1,6 +1,6 @@
 import numpy as np
-from nomad.metainfo import Quantity
 from nomad.datamodel.data import ArchiveSection
+from nomad.metainfo import Quantity
 
 
 class Module(ArchiveSection):

src/perovskite_solar_cell_database/schema_sections/outdoor.py

@@ -1,6 +1,6 @@
 import numpy as np
-from nomad.metainfo import Quantity
 from nomad.datamodel.data import ArchiveSection
+from nomad.metainfo import Quantity
 
 
 class Outdoor(ArchiveSection):

src/perovskite_solar_cell_database/schema_sections/perovskite.py

@@ -1,16 +1,15 @@
-from perovskite_solar_cell_database.schema_sections.utils import (
-    add_solar_cell,
-    add_band_gap,
-)
+from nomad.datamodel.data import ArchiveSection
+from nomad.datamodel.results import Material, System
+from nomad.metainfo import Quantity, SubSection
+
 from perovskite_solar_cell_database.schema_sections.ions.ion import (
     Ion,
     optimize_molecule,
 )
-from nomad.metainfo import Quantity, SubSection
-from nomad.datamodel.data import ArchiveSection
-from nomad.datamodel.results import Material
-from nomad.datamodel.results import System
-from ase.build import molecule
+from perovskite_solar_cell_database.schema_sections.utils import (
+    add_band_gap,
+    add_solar_cell,
+)
 
 
 class Perovskite(ArchiveSection):
@@ -6568,10 +6567,11 @@ class Perovskite(ArchiveSection):
     def normalize(self, archive, logger):
         super().normalize(archive, logger)
 
-        from .formula_normalizer import PerovskiteFormulaNormalizer
         from nomad.atomutils import Formula
         from nomad.datamodel.results import Symmetry
 
+        from .formula_normalizer import PerovskiteFormulaNormalizer
+
         add_solar_cell(archive)
         add_band_gap(archive, self.band_gap)
 
@@ -6680,9 +6680,9 @@ def normalize(self, archive, logger):
 
         self.ions = ions
 
-        from nomad.normalizing.topology import add_system_info, add_system
         from nomad.datamodel.results import Relation
         from nomad.normalizing.common import nomad_atoms_from_ase_atoms
+        from nomad.normalizing.topology import add_system, add_system_info
 
         topology = {}
         # Add original system

src/perovskite_solar_cell_database/schema_sections/perovskite_deposition.py

@@ -1,6 +1,7 @@
 import numpy as np
-from nomad.metainfo import Quantity
 from nomad.datamodel.data import ArchiveSection
+from nomad.metainfo import Quantity
+
 from .utils import add_solar_cell