Remove unnecessary .format.

MDANSE/Src/MDANSE/Chemistry/Databases.py

@@ -207,7 +207,7 @@ def __getitem__(self, item: str) -> dict:
             return copy.deepcopy(self._data[item])
         except KeyError:
             raise AtomsDatabaseError(
-                "The element {} is not registered in the database.".format(item)
+                f"The element {item} is not registered in the database."
             )
 
     def _load(self, user_database: str = None, default_database: str = None) -> None:
@@ -245,7 +245,7 @@ def add_atom(self, atom: str) -> None:
 
         if atom in self._data:
             raise AtomsDatabaseError(
-                "The atom {} is already stored in the database".format(atom)
+                f"The atom {atom} is already stored in the database"
             )
 
         self._data[atom] = {}
@@ -264,11 +264,11 @@ def add_property(self, pname: str, ptype: str) -> None:
 
         if pname in self._properties:
             raise AtomsDatabaseError(
-                "The property {} is already registered in the database.".format(pname)
+                f"The property {pname} is already registered in the database."
             )
 
         if ptype not in AtomsDatabase._TYPES:
-            raise AtomsDatabaseError("The property type {} is unknown".format(ptype))
+            raise AtomsDatabaseError(f"The property type {ptype} is unknown")
 
         self._properties[pname] = ptype
         ptype = AtomsDatabase._TYPES[ptype]
@@ -299,7 +299,7 @@ def get_isotopes(self, atom: str) -> list[str]:
         """
 
         if atom not in self._data:
-            raise AtomsDatabaseError("The atom {} is unknown".format(atom))
+            raise AtomsDatabaseError(f"The atom {atom} is unknown")
 
         # The isotopes are searched according to |symbol| property
         symbol = self._data[atom]["symbol"]
@@ -332,7 +332,7 @@ def get_property(self, pname: str) -> dict[str, Union[str, int, float, list]]:
 
         if pname not in self._properties:
             raise AtomsDatabaseError(
-                "The property {} is not registered in the database".format(pname)
+                f"The property {pname} is not registered in the database"
             )
 
         ptype = AtomsDatabase._TYPES[self._properties[pname]]
@@ -357,11 +357,11 @@ def get_value(self, atom: str, pname: str) -> Union[str, int, float, list]:
         """
 
         if atom not in self._data:
-            raise AtomsDatabaseError("The atom {} is unknown".format(atom))
+            raise AtomsDatabaseError(f"The atom {atom} is unknown")
 
         if pname not in self._properties:
             raise AtomsDatabaseError(
-                "The property {} is not registered in the database".format(pname)
+                f"The property {pname} is not registered in the database"
             )
 
         ptype = self._properties[pname]
@@ -389,12 +389,12 @@ def get_values_for_multiple_atoms(
 
         if not all(atom in self._data for atom in atoms):
             raise AtomsDatabaseError(
-                "One or more of the provided atoms {} are unknown".format(atoms)
+                f"One or more of the provided atoms {atoms} are unknown"
             )
 
         if prop not in self._properties:
             raise AtomsDatabaseError(
-                "The property {} is not registered in the database".format(prop)
+                f"The property {prop} is not registered in the database"
             )
 
         values = {name: self._data[name][prop] for name in unique_atoms}
@@ -417,11 +417,11 @@ def set_value(
         """
 
         if atom not in self._data:
-            raise AtomsDatabaseError("The element {} is unknown".format(atom))
+            raise AtomsDatabaseError(f"The element {atom} is unknown")
 
         if pname not in self._properties:
             raise AtomsDatabaseError(
-                "The property {} is not registered in the database".format(pname)
+                f"The property {pname} is not registered in the database"
             )
 
         try:
@@ -430,7 +430,7 @@ def set_value(
             )
         except ValueError:
             raise AtomsDatabaseError(
-                "Can not coerce {} to {} type".format(value, self._properties[pname])
+                f"Can not coerce {value} to {self._properties[pname]} type"
             )
 
     def has_atom(self, atom: str) -> bool:
@@ -472,7 +472,7 @@ def info(self, atom: str) -> str:
 
         # A delimiter line.
         delimiter = "-" * 70
-        tab_fmt = "{:<20}{:>50}"
+        tab_fmt = " {:<20}{!s:>50}"
 
         info = [
             delimiter,
@@ -483,9 +483,7 @@ def info(self, atom: str) -> str:
 
         # The values for all element's properties
         for pname in sorted(self._properties):
-            info.append(
-                tab_fmt.format(pname, self._data[atom].get(pname, None))
-            )
+            info.append(tab_fmt.format(pname, self._data[atom].get(pname, None)))
 
         info.append(delimiter)
         info = "\n".join(info)
@@ -518,7 +516,7 @@ def match_numeric_property(
                 )
         except KeyError:
             raise AtomsDatabaseError(
-                "The property {} is not registered in the database".format(pname)
+                f"The property {pname} is not registered in the database"
             )
 
         tolerance = abs(tolerance)

MDANSE/Src/MDANSE/Core/Platform.py

@@ -217,7 +217,7 @@ def create_directory(self, path):
         except OSError as e:
             raise PlatformError(
                 "The following exception was raised while trying to create a directory at "
-                "{0}: /n {1}".format(str(path), e)
+                f"{path}: /n {e}"
             )
 
     @classmethod

MDANSE/Src/MDANSE/Framework/Configurable.py

@@ -251,17 +251,19 @@ def build_doc_texttable(cls, doclist):
             v["Description"] = v["Description"].strip()
             v["Description"] = v["Description"].splitlines()
             v["Description"] = ["| " + vv.strip() for vv in v["Description"]]
-            sizes[2] = max(sizes[2], max(v["Description"], key=len))
+            sizes[2] = max(sizes[2], max(map(len, v["Description"])))
 
         data_line = "| " + "| ".join(f"{{}}:<{size}" for size in sizes) + "|\n"
-        sep_line = "+" + "+".join("-" * (size+1) for size in sizes) + "+\n"
+        sep_line = "+" + "+".join("-" * (size + 1) for size in sizes) + "+\n"
 
         docstring += sep_line
         docstring += data_line.format(*columns)
         docstring += sep_line.replace("-", "=")
 
         for v in doclist:
-            docstring += data_line.format(v["Configurator"], v["Default value"], v["Description"][0])
+            docstring += data_line.format(
+                v["Configurator"], v["Default value"], v["Description"][0]
+            )
             if len(v["Description"]) > 1:
                 for descr in v["Description"][1:]:
                     data_line.format("", "", descr)

MDANSE/Src/MDANSE/Framework/Configurators/IConfigurator.py

@@ -49,7 +49,9 @@ def __str__(self):
         """
 
         if self._configurator is not None:
-            self._message = f"Configurator: {self._configurator.name!r} --> {self._message}"
+            self._message = (
+                f"Configurator: {self._configurator.name!r} --> {self._message}"
+            )
 
         return self._message
 

MDANSE/Src/MDANSE/Framework/Configurators/QVectorsConfigurator.py

@@ -122,8 +122,6 @@ def get_information(self):
             return "QVectors could not be configured correctly"
         else:
             for qValue, qVectors in self["q_vectors"].items():
-                info.append(
-                    f"Shell {qValue}: {len(qVectors)} Q vectors generated\n"
-                )
+                info.append(f"Shell {qValue}: {len(qVectors)} Q vectors generated\n")
 
             return "".join(info)

MDANSE/Src/MDANSE/Framework/Configurators/RangeConfigurator.py

@@ -213,7 +213,7 @@ def get_information(self):
 
         if self._valid:
 
-            info = f"{self['number']} values from {self['first']} to {self['last']}"
+            info = f"{self['number']:d} values from {self['first']} to {self['last']}"
 
             if self._includeLast:
                 info += " last value included"

MDANSE/Src/MDANSE/Framework/Configurators/XYZFileConfigurator.py

@@ -47,9 +47,7 @@ def parse(self):
         try:
             self["n_atoms"] = int(self["instance"].readline().strip())
         except ValueError:
-            raise XYZFileError(
-                f"Could not read the number of atoms in {filename} file"
-            )
+            raise XYZFileError(f"Could not read the number of atoms in {filename} file")
 
         self._nAtomsLineSize = self["instance"].tell()
         self["instance"].readline()

MDANSE/Src/MDANSE/Framework/Converters/DCD.py

@@ -69,9 +69,7 @@ def get_byte_order(filename):
             break
 
         if byteOrder is None:
-            raise ByteOrderError(
-                f"Invalid byte order. {filename} not a valid DCD file"
-            )
+            raise ByteOrderError(f"Invalid byte order. {filename} not a valid DCD file")
 
     return byteOrder
 

MDANSE/Src/MDANSE/Framework/Converters/Forcite.py

@@ -173,7 +173,7 @@ def parse_header(self):
         if self["velocities_written"]:
             if self["gradients_written"]:
                 # Frame record 8,9,10,11,12,13,14,15,16
-                self._configRec = "!" + (f"{self['totmov']}{self._fp}8x" * 9)
+                self._configRec = "!" + (f"!{self['totmov']}{self._fp}8x" * 9)
             else:
                 # Frame record 8,9,10,11,12,13
                 self._configRec = "!" + (f"{self['totmov']}{self._fp}8x" * 6)

MDANSE/Src/MDANSE/Framework/Converters/LAMMPS.py

@@ -222,7 +222,7 @@ def parse_first_step(self, aliases, config):
                             )
                     label = str(config["elements"][ty][0])
                     mass = str(config["elements"][ty][1])
-                    name = "{:s}_{:d}".format(str(config["elements"][ty][0]), idx)
+                    name = f"{label}_{idx:d}"
                     try:
                         temp_index = int(temp[0])
                     except ValueError:
@@ -470,7 +470,7 @@ def parse_first_step(self, aliases, config):
             ty = atom_types[i] - 1
             label = str(config["elements"][ty][0])
             mass = str(config["elements"][ty][1])
-            name = "{:s}_{:d}".format(str(config["elements"][ty][0]), idx)
+            name = f"{label}_{idx:d}"
             self._rankToName[idx] = name
             element_list.append(get_element_from_mapping(aliases, label, mass=mass))
             name_list.append(str(ty + 1))
@@ -579,7 +579,7 @@ def parse_first_step(self, aliases, config):
             ty = atom_types[i] - 1
             label = str(config["elements"][ty][0])
             mass = str(config["elements"][ty][1])
-            name = "{:s}_{:d}".format(str(config["elements"][ty][0]), idx)
+            name = f"{label}_{idx:d}"
             self._rankToName[idx] = name
             element_list.append(get_element_from_mapping(aliases, label, mass=mass))
             name_list.append(str(ty + 1))

MDANSE/Src/MDANSE/Framework/Formats/TextFormat.py

@@ -135,18 +135,14 @@ def write_data(cls, fileobject, data, allData):
                 fileobject.write(f"# 1st column: {xData} (au)\n")
             else:
                 xValues = allData[xData]
-                fileobject.write(
-                    f"# 1st column: {xValues.varname} ({xValues.units})\n"
-                )
+                fileobject.write(f"# 1st column: {xValues.varname} ({xValues.units})\n")
 
             if yData == "index":
                 yValues = np.arange(data.shape[1])
                 fileobject.write(f"# 1st row: {yData} (au)\n\n")
             else:
                 yValues = allData[yData]
-                fileobject.write(
-                    f"# 1st row: {yValues.varname} ({yValues.units})\n\n"
-                )
+                fileobject.write(f"# 1st row: {yValues.varname} ({yValues.units})\n\n")
 
             zData = np.zeros((data.shape[0] + 1, data.shape[1] + 1), dtype=np.float64)
             zData[1:, 0] = xValues
@@ -164,9 +160,7 @@ def write_data(cls, fileobject, data, allData):
                 fileobject.write(f"# 1st column: {xData} (au)\n")
             else:
                 xValues = allData[xData]
-                fileobject.write(
-                    f"# 1st column: {xValues.varname} ({xValues.units})\n"
-                )
+                fileobject.write(f"# 1st column: {xValues.varname} ({xValues.units})\n")
 
             fileobject.write(f"# 2nd column: {data.varname} ({data.units})\n\n")
 

MDANSE/Src/MDANSE/Framework/InputData/HDFTrajectoryInputData.py

@@ -61,11 +61,9 @@ def info(self):
         val.append("Number of steps:")
         val.append(f"{self._data}\n")
         val.append("Configuration:")
-        val.append(f"\tIs periodic: {"unit_cell" in self._data.file}\n")
+        val.append(f"\tIs periodic: {'unit_cell' in self._data.file}\n")
         try:
-            val.append(
-                f"First unit cell (nm):\n{self._data.unit_cell(0)._unit_cell}\n"
-            )
+            val.append(f"First unit cell (nm):\n{self._data.unit_cell(0)._unit_cell}\n")
         except:
             val.append("No unit cell information\n")
         val.append("Frame times (1st, 2nd, ..., last) in ps:")

MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py

@@ -378,7 +378,7 @@ def finalize(self):
             self._outputData[f"j(q,t)_long_{pair_str}"][:] /= ni * nj
             self._outputData[f"j(q,t)_trans_{pair_str}"][:] /= ni * nj
             self._outputData[f"J(q,f)_long_{pair_str}"][:] = get_spectrum(
-                self._outputData["j(q,t)_long_{pair_str}"],
+                self._outputData[f"j(q,t)_long_{pair_str}"],
                 self.configuration["instrument_resolution"]["time_window"],
                 self.configuration["instrument_resolution"]["time_step"],
                 axis=1,

MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py

@@ -245,7 +245,7 @@ def combine(self, index, disf_per_q_shell):
 
         element = self.configuration["atom_selection"]["names"][index]
         for i, v in enumerate(disf_per_q_shell.values()):
-            self._outputData["f(q,t)_{}".format(element)][i, :] += v
+            self._outputData[f"f(q,t)_{element}"][i, :] += v
 
     def finalize(self):
         """

MDANSE/Src/MDANSE/Framework/Jobs/GeneralAutoCorrelationFunction.py

@@ -95,7 +95,7 @@ def initialize(self):
         # Will store the mean square displacement evolution.
         for element in self.configuration["atom_selection"]["unique_names"]:
             self._outputData.add(
-                "gacf_{}".format(element),
+                f"gacf_{element}",
                 "LineOutputVariable",
                 (self.configuration["frames"]["number"],),
                 axis="time",
@@ -161,14 +161,14 @@ def finalize(self):
         self.configuration["atom_selection"]["n_atoms_per_element"] = nAtomsPerElement
 
         for element, number in nAtomsPerElement.items():
-            self._outputData["gacf_{}".format(element)] /= number
+            self._outputData[f"gacf_{element}"] /= number
 
         if self.configuration["normalize"]["value"]:
             for element in nAtomsPerElement.keys():
-                if self._outputData["gacf_{}}".format(element)][0] == 0:
+                if self._outputData[f"gacf_{element}}}"][0] == 0:
                     raise ValueError("The normalization factor is equal to zero")
                 else:
-                    self._outputData["gacf_{}".format(element)] = normalize(
+                    self._outputData[f"gacf_{element}"] = normalize(
                         self._outputData[f"gacf_{element}"], axis=0
                     )
 

MDANSE/Src/MDANSE/Framework/Jobs/IJob.py

@@ -440,7 +440,7 @@ def save_template(cls, shortname, classname):
 
 from MDANSE.Framework.Jobs.IJob import IJob
 
-class {classname}s(IJob):
+class {classname}(IJob):
     """
     You should enter the description of your job here ...
     """

MDANSE/Src/MDANSE/Framework/Jobs/McStasVirtualInstrument.py

@@ -225,9 +225,7 @@ def run_step(self, index):
             for k, v in list(self._mcStasPhysicalParameters.items()):
                 fout.write(f"# {k} {v} \n")
 
-            fout.write(
-                f"# Temperature {self.configuration['temperature']['value']} \n"
-            )
+            fout.write(f"# Temperature {self.configuration['temperature']['value']} \n")
             fout.write("#\n")
 
             for var in self.configuration[typ].variables: