More f-strings

abipy/abio/inputs.py

@@ -119,8 +119,6 @@
 #        raise ValueError("Don't know how to reallocate variable %s" % str(name))
 
 
-
-
 class AbstractInput(MutableMapping, metaclass=abc.ABCMeta):
     """
     Abstract class defining the methods that must be implemented by Input classes.
@@ -421,7 +419,8 @@ def __init__(self, structure, pseudos,
 
         if pseudo_dir:
             pseudo_dir = os.path.abspath(pseudo_dir)
-            if not os.path.exists(pseudo_dir): raise self.Error("Directory `%s` does not exist" % pseudo_dir)
+            if not os.path.exists(pseudo_dir):
+                raise self.Error(f"Directory `{pseudo_dir}` does not exist")
             pseudos = [os.path.join(pseudo_dir, p) for p in list_strings(pseudos)]
 
         try:
@@ -610,7 +609,7 @@ def _check_varname(self, key: str) -> None:
     input.set_spell_check(False)
 
 to disable spell checking. Perhaps the internal database is not in synch
-with the Abinit version you are using. Please contact the AbiPy developers.""" % key)
+with the Abinit version you are using? Please contact the AbiPy developers.""" % key)
 
     @property
     def runlevel(self):
@@ -850,7 +849,7 @@ def escape(text):
                     app(str(InputVariable(vname, value)))
 
         else:
-            raise ValueError("Unsupported value for sortmode %s" % str(sortmode))
+            raise ValueError(f"Unsupported value for {sortmode=}")
 
         def to_html(string):
             string = string.replace("\n", "<br>")
@@ -1804,8 +1803,8 @@ def make_edos_input(self, ngkpt, shiftk=(0, 0, 0), tolwfr=1e-20, nscf_nband=None
                             prtwf=-1,
                             comment="Input file for electron DOS calculation from a GS SCF input (NSCF on kmesh)",
                             )
-        edos_input.set_kmesh(ngkpt, shiftk)
 
+        edos_input.set_kmesh(ngkpt, shiftk)
         edos_input.set_vars(**extra_abivars)
 
         return edos_input
@@ -1952,7 +1951,8 @@ def make_ph_inputs_qpoint(self, qpt, tolerance=None,
 
         return ph_inputs
 
-    def make_ddkpert_input(self, perturbation, kptopt=2, only_vk=False, use_symmetries=False, tolerance=None, manager=None) -> AbinitInput:
+    def make_ddkpert_input(self, perturbation, kptopt=2, only_vk=False,
+                           use_symmetries=False, tolerance=None, manager=None) -> AbinitInput:
         """
         Returns |AbinitInput| for the calculation of an electric field perturbation.
         This function should be called with an input that represents a GS run and
@@ -2657,16 +2657,19 @@ def make_eph_transport_input(self, ddb_ngqpt, sigma_erange, tmesh, eph_ngqpt_fin
 
     #    return new
 
-    def make_gwr_qprange_input(self, gwr_ntau, nband, ecuteps, gw_qprange=0, gwr_task=GWR_TASK.G0W0,
+    def make_gwr_qprange_input(self, gwr_ntau: int, nband: int, ecuteps: float,
+                               gw_qprange: int = 0,
+                               gwr_task=GWR_TASK.G0W0,
                                **kwargs) -> AbinitInput:
         """
         Build and return an input file to compute QP corrections with the GWR code.
 
         Args:
             gwr_ntau: Number of minimax points.
-            nband: Number of bands in Green's function
-            ecuteps: Cutoff energy for chi0
-            gw_qprange = 0 to compute the QP corrections only for the fundamental and the direct gap.
+            nband: Number of bands in Green's function.
+            ecuteps: Cutoff energy for chi0 in Ha.
+            gw_qprange: 0 to compute the QP corrections only for the fundamental and the direct gap.
+                For other values see Abinit docs.
             gwr_task: String defining the GWR task
         """
         new = self.new_with_vars(
@@ -2725,7 +2728,7 @@ def abiget_dryrun_task(self, workdir, manager, **extra_vars):
 
     def abiget_spacegroup(self, tolsym=None, retdict=False, workdir=None, manager=None, verbose=0):
         """
-        This function invokes Abinit to get the space group (as detected by Abinit, not by spglib)
+        This function invokes Abinit to get the space group as detected by Abinit, and not by spglib.
         It should be called with an input file that contains all the mandatory variables required by ABINIT.
 
         Args:
@@ -2765,18 +2768,6 @@ def abiget_dims_spginfo(self, workdir=None, manager=None, verbose=0) -> tuple[di
         except Exception as exc:
             self._handle_task_exception(task, exc)
 
-    #def get_qptopt(self) -> int:
-    #    """Helper function that returns"""
-    #    if "qptopt" in self:
-    #        return self["qptopt"]
-
-    #    kptopt = self.get("kptopt", 1)
-    #    nspinor = self.get("nspinor", 1)
-    #    nsppol = self.get("nsppol", 1)
-    #    nspden = self.get("nspden", 1)
-    #    qptopt = 1
-    #    return qptopt
-
     def abiget_ibz(self, ngkpt=None, shiftk=None, kptopt=None, workdir=None, manager=None, verbose=0):
         """
         This function computes the list of points in the IBZ with the corresponding weights.
@@ -2860,7 +2851,7 @@ def abiget_scr_ibz(self, ngkpt=None, shiftk=None, kptopt=None, workdir=None, man
         if verbose:
             print("Computing qptdms with input:\n", str(inp))
 
-        # Build a Task to run Abinit in a shell subprocess
+        # Build a Task to run Abinit in a shell subprocess.
         task = AbinitTask.temp_shell_task(inp, workdir=workdir, manager=manager)
         task.start_and_wait(autoparal=False)
 
@@ -3068,7 +3059,6 @@ def abiget_irred_dteperts(self, ngkpt=None, shiftk=None, kptopt=None, ixc=None,
 
             [{'idir': 1, 'ipert': 4, 'qpt': [0.0, 0.0, 0.0]},
              {'idir': 2, 'ipert': 4, 'qpt': [0.0, 0.0, 0.0]}]
-
         """
         dteperts_vars = dict(d3e_pert1_phon=1 if phonon_pert else 0,  # phonon-type perturbation
                              d3e_pert2_phon=0,
@@ -3142,7 +3132,7 @@ def pop_par_vars(self, all=False) -> dict:
         """
         Remove all the variables associated to parallelism from the input file.
         Useful in case of a restart when we need to remove the parallel variables
-        before rerunning autoparal
+        before rerunning with autoparal.
         """
         parvars = ['npkpt', 'npfft', 'npband', 'npspinor', 'npimage']
         if all:
@@ -3465,7 +3455,11 @@ def has_same_structures(self) -> bool:
     def __str__(self) -> str:
         return self.to_string()
 
-    def to_string(self, mode="text", verbose=0, with_pseudos=True, files_file=False) -> str:
+    def to_string(self,
+                  mode: str = "text",
+                  verbose: int =0,
+                  with_pseudos: bool = True,
+                  files_file: bool = False) -> str:
         """
         String representation i.e. the ABINIT input file.
 
@@ -3803,7 +3797,7 @@ def modes_at_qpoint(cls, structure, qpoint, asr=2, chneut=1, dipdip=1, dipquad=1
         qpoint = qpoint.frac_coords if hasattr(qpoint, "frac_coords") else np.array(qpoint)
 
         if len(qpoint) != 3:
-            raise ValueError("Wrong q-point %s" % qpoint)
+            raise ValueError(f"Wrong {qpoint=}")
 
         return cls.modes_at_qpoints(structure=structure, qpoints=[qpoint], asr=asr, chneut=chneut, dipdip=dipdip,
                                     dipquad=dipquad, quadquad=quadquad,
@@ -3942,7 +3936,7 @@ def phbands_and_dos(cls, structure, ngqpt, nqsmall, qppa=None, ndivsm=20, line_d
 
                 dossmear = Energy(float(value), eunit).to("Ha")
         else:
-            raise NotImplementedError("Wrong value for dos_method: %s" % str(dos_method))
+            raise NotImplementedError(f"Wrong value for {dos_method=}")
 
         new = cls(structure, comment="ANADDB input for phonon bands and DOS generated by AbiPy" if not comment else comment,
                   anaddb_args=anaddb_args, anaddb_kwargs=anaddb_kwargs, spell_check=spell_check)
@@ -4240,7 +4234,7 @@ def to_string(self, sortmode=None, mode="text", verbose=0, files_file=False) ->
             # alphabetical order.
             keys = sorted(self.keys())
         else:
-            raise ValueError("Unsupported value for sortmode %s" % str(sortmode))
+            raise ValueError(f"Unsupported value for {sortmode=}")
 
         if mode == "html":
             var_database = get_anaddb_variables()
@@ -4448,7 +4442,7 @@ def as_dict(self) -> dict:
             value = self.vars.get(name)
             if value is None: value = self.get_default(name)
             if value is None:
-                raise self.Error("Variable %s is missing" % name)
+                raise self.Error(f"Variable {name=} is missing")
 
             var = self._NAME2VAR[name]
             grp = var.group
@@ -4465,7 +4459,7 @@ def to_string(self, verbose: int = 0, files_file: bool = False) -> str:
             value = self.vars.get(name)
             if value is None: value = self.get_default(name)
             if value is None:
-                raise self.Error("Variable %s is missing" % name)
+                raise self.Error(f"Variable {name=} is missing")
 
             # One line per variable --> valperline set to None
             variable = InputVariable("", value, valperline=None)

abipy/abio/robots.py

@@ -1,7 +1,9 @@
 # coding: utf-8
 """
-This module defines the Robot BaseClass. Robots operates on multiple files and provide helper
-functions to plot the data e.g. convergence studies and to build pandas dataframes from the output files.
+This module defines the Robot BaseClass.
+Robots operates on multiple files and provide helper
+functions to plot the data e.g. convergence studies
+and to build pandas dataframes from the output files.
 """
 from __future__ import annotations
 
@@ -150,7 +152,7 @@ def _open_files_in_dir(cls, top: str, walk: bool) -> list:
         Open files in directory tree starting from `top`. Return list of Abinit files.
         """
         if not os.path.isdir(top):
-            raise ValueError("%s: no such directory" % str(top))
+            raise ValueError(f"{top=}: no such directory")
         from abipy.abilab import abiopen
         items = []
         if walk:
@@ -431,7 +433,7 @@ def add_file(self, label, abifile, filter_abifile=None) -> None:
             self._do_close[abifile.filepath] = True
 
         if label in self._abifiles:
-            raise ValueError("label %s is already present!" % label)
+            raise ValueError(f"{label=} is already present!")
 
         self._abifiles[label] = abifile
 
@@ -773,7 +775,7 @@ def is_sortable(self, aname: str, raise_exc: bool = False) -> bool:
     %s
 
 Note that this list is automatically generated.
-Not all entries are sortable (Please select number-like quantities)""" % (self.__class__.__name__, aname, str(attrs)))
+Not all entries are sortable (please select number-like quantities)""" % (self.__class__.__name__, aname, str(attrs)))
 
     def _sortby_labelfile_list(self, labelfile_list, func_or_string, reverse=False, unpack=False):
         """

abipy/dfpt/gruneisen.py

@@ -10,7 +10,6 @@
 
 from functools import lru_cache
 from collections import OrderedDict
-#from typing import List
 from monty.string import marquee, list_strings
 from monty.termcolor import cprint
 from monty.collections import AttrDict
@@ -77,7 +76,7 @@ def __str__(self):
         return self.to_string()
 
     def to_string(self, verbose: int = 0) -> str:
-        """String representation."""
+        """String representation with verbosite level `verbose`."""
         lines = []; app = lines.append
 
         app(marquee("File Info", mark="="))
@@ -185,7 +184,6 @@ def to_dataframe(self) -> pd.DataFrame:
         freq            Phonon frequency in eV.
         ==============  ==========================
         """
-
         grun_vals = self.gvals_qibz
         nqibz, natom3 = grun_vals.shape
         phfreqs = self.reader.rootgrp.variables["gruns_wvols_qibz"][:, self.iv0, :] * abu.Ha_eV
@@ -323,7 +321,7 @@ def plot_phbands_with_gruns(self, fill_with="gruns", gamma_fact=1, alpha=0.6, wi
             max_gamma = np.abs(self.grun_vals_finite_differences(match_eigv=True)).max()
             values = self.grun_vals_finite_differences(match_eigv=True)
         else:
-            raise ValueError("Unsupported fill_with: `%s`" % fill_with)
+            raise ValueError(f"Unsupported {fill_with=}")
 
         # Plot gruneisen markers on top of band structure.
         xvals = np.arange(len(phbands.phfreqs))
@@ -399,7 +397,7 @@ def plot_gruns_scatter(self, values="gruns", ax=None, units="eV", cmap="rainbow"
         elif values == "gruns_fd":
             y = self.gvals_qibz_finite_differences(match_eigv=True)
         else:
-            raise ValueError("Unsupported values: `%s`" % values)
+            raise ValueError(f"Unsupported {values=}")
 
         w = self.wvols_qibz[:, self.iv0, :] * abu.phfactor_ev2units(units)
 
@@ -481,7 +479,7 @@ def plot_gruns_bs(self, values="gruns", ax=None, branch_range=None, qlabels=None
         elif values == "gruns_fd":
             y = self.split_gruns_finite_differences(match_eigv=True)
         else:
-            raise ValueError("Unsupported values: `%s`" % values)
+            raise ValueError(f"Unsupported {values=}")
 
         phbands = self.phbands_qpath_vol[self.iv0]
 
@@ -673,9 +671,11 @@ def acoustic_debye_temp(self):
         return self.phdos.get_acoustic_debye_temp(len(self.structure))
 
     @classmethod
-    def from_ddb_list(cls, ddb_list, nqsmall=10, qppa=None, ndivsm=20, line_density=None, asr=2, chneut=1, dipdip=1,
-                     dos_method="tetra", lo_to_splitting="automatic", ngqpt=None, qptbounds=None, anaddb_kwargs=None,
-                     verbose=0, mpi_procs=1, workdir=None, manager=None):
+    def from_ddb_list(cls, ddb_list, nqsmall=10, qppa=None, ndivsm=20, line_density=None,
+                      asr=2, chneut=1, dipdip=1,
+                      dos_method="tetra", lo_to_splitting="automatic",
+                      ngqpt=None, qptbounds=None, anaddb_kwargs=None,
+                      verbose=0, mpi_procs=1, workdir=None, manager=None):
         """
         Execute anaddb to compute generate the object from a list of ddbs.
 
@@ -748,9 +748,7 @@ def from_ddb_list(cls, ddb_list, nqsmall=10, qppa=None, ndivsm=20, line_density=
         if not report.run_completed:
             raise ddb0.AnaddbError(task=task, report=report)
 
-        gruns = cls.from_file(os.path.join(task.workdir, "run.abo_GRUNS.nc"))
-
-        return gruns
+        return cls.from_file(os.path.join(task.workdir, "run.abo_GRUNS.nc"))
 
     @lru_cache()
     def grun_vals_finite_differences(self, match_eigv=True):

abipy/dfpt/phtk.py

@@ -199,9 +199,11 @@ def has_direction(self, direction, cartesian=False) -> bool:
             return False
 
 
-def open_file_phononwebsite(filename, port=8000,
+def open_file_phononwebsite(filename,
+                            port=8000,
                             website="http://henriquemiranda.github.io/phononwebsite",
-                            host="localhost", browser=None): # pragma: no cover
+                            host="localhost",
+                            browser=None): # pragma: no cover
     """
     Take a file, detect the type and open it on the phonon website
     Based on a similar function in <https://github.com/henriquemiranda/phononwebsite/phononweb.py>

abipy/dfpt/raman.py

@@ -155,7 +155,6 @@ def _get_prefactor(w, temp, laser_freq) -> np.array:
         Returns:
             An array with shape (n modes) with the coefficient for the Raman intensities.
         """
-
         c = np.zeros_like(w)
         ind = np.where(w > 1e-5)
 
@@ -165,7 +164,7 @@ def _get_prefactor(w, temp, laser_freq) -> np.array:
 
         return c
 
-    def _get_lorentz_freqs_and_factor(self, intensity, non_anal_dir, min_freq, max_freq, 
+    def _get_lorentz_freqs_and_factor(self, intensity, non_anal_dir, min_freq, max_freq,
                                       num, width, units) -> tuple:
         """
         Helper method to get the list of frequencies and the main spread factors to
@@ -187,7 +186,6 @@ def _get_lorentz_freqs_and_factor(self, intensity, non_anal_dir, min_freq, max_f
             Tuple with list of "num" frequencies in eV and factors for the Lorentz broadening
             with shape (n modes, num).
         """
-
         if non_anal_dir is None:
             w = self.phfreqs
         else:
@@ -287,7 +285,7 @@ def get_lorentz_intensity(self, temp, laser_freq, width, non_anal_dir=None, min_
 
             return li_func
 
-    def get_powder_intensity(self, temp, laser_freq, non_anal_dir=None, 
+    def get_powder_intensity(self, temp, laser_freq, non_anal_dir=None,
                              relative=False, units="eV") -> PowderIntensity:
         """
         Calculates the Raman intensities in arbitrary units for each mode integrated over all possible
@@ -309,7 +307,6 @@ def get_powder_intensity(self, temp, laser_freq, non_anal_dir=None,
             A PowderIntensity with the parallel, perpendicular and total components of the powder
             intensities. Each one is an array with length n modes.
         """
-
         if non_anal_dir is None:
             w = self.phfreqs
             sus = self.susceptibility
@@ -369,7 +366,6 @@ def get_powder_lorentz_intensity(self, temp, laser_freq, width, non_anal_dir=Non
             A PowderIntensity with the parallel, perpendicular and total components of the powder
             intensities. Each one is a Function1D with "num" points.
         """
-
         pi = self.get_powder_intensity(temp=temp, laser_freq=laser_freq, non_anal_dir=non_anal_dir, units=units)
 
         freqs, lorentz = self._get_lorentz_freqs_and_factor(intensity=pi.tot, non_anal_dir=non_anal_dir, min_freq=min_freq,
@@ -386,7 +382,7 @@ def get_powder_lorentz_intensity(self, temp, laser_freq, width, non_anal_dir=Non
 
     @add_fig_kwargs
     def plot_intensity(self, temp, laser_freq, width, value, non_anal_dir=None, min_freq=None, max_freq=None,
-                       num=1000, relative=False, units="eV", ax=None, 
+                       num=1000, relative=False, units="eV", ax=None,
                        plot_phfreqs=False, **kwargs) -> Figure:
         """
         Plot one representation of the broadened Raman intensities.
@@ -420,7 +416,6 @@ def plot_intensity(self, temp, laser_freq, width, value, non_anal_dir=None, min_
 
         Returns: |matplotlib-Figure|
         """
-
         ax, fig, plt = get_ax_fig_plt(ax=ax)
 
         if width: