Code cleanup

abipy/eph/common.py

@@ -22,27 +22,27 @@ class BaseEphReader(ElectronsReader):
     """
 
     @lazy_property
-    def ddb_ngqpt(self):
+    def ddb_ngqpt(self) -> np.ndarray:
         """Q-Mesh for DDB file."""
         return self.read_value("ddb_ngqpt")
 
     @lazy_property
-    def ngqpt(self):
+    def ngqpt(self) -> np.ndarray:
         """Effective Q-mesh used in to compute integrals (ph_linewidts, e-ph self-energy)."""
         return self.read_value("ngqpt")
 
     @lazy_property
-    def ph_ngqpt(self):
+    def ph_ngqpt(self) -> np.ndarray:
         """Q-mesh for Phonon DOS, interpolated A2F ..."""
         return self.read_value("ph_ngqpt")
 
     @lazy_property
-    def eph_ngqpt_fine(self):
+    def eph_ngqpt_fine(self) -> np.ndarray:
         """Q-mesh for interpolated DFPT potentials"""
         return self.read_value("eph_ngqpt_fine")
 
     @lazy_property
-    def common_eph_params(self):
+    def common_eph_params(self) -> dict:
         """
         Read basic parameters (scalars) from the netcdf files produced by the EPH code and cache them
         """

abipy/eph/gpath.py

@@ -4,9 +4,9 @@
 """
 from __future__ import annotations
 
-import dataclasses
+#import dataclasses
 import numpy as np
-import pandas as pd
+#import pandas as pd
 import abipy.core.abinit_units as abu
 
 from monty.string import marquee
@@ -27,7 +27,7 @@
 from abipy.eph.common import BaseEphReader
 
 
-def k2s(k_vector, fmt=".3f", threshold = 1e-8) -> str:
+def k2s(k_vector, fmt=".3f", threshold=1e-8) -> str:
     k_vector = np.asarray(k_vector)
     k_vector[np.abs(k_vector) < threshold] = 0
 
@@ -99,7 +99,7 @@ def params(self) -> dict:
     def __str__(self) -> str:
         return self.to_string()
 
-    def to_string(self, verbose: int=0) -> str:
+    def to_string(self, verbose: int = 0) -> str:
         """String representation with verbosiy level ``verbose``."""
         lines = []; app = lines.append
 
@@ -126,15 +126,15 @@ def _get_which_g_list(which_g: str) -> list[str]:
             return all_choices
 
         if which_g not in all_choices:
-            raise ValueError(f"Invalid {which=}, should be in {all_choices=}")
+            raise ValueError(f"Invalid {which_g=}, should be in {all_choices=}")
 
         return [which_g]
 
     def _get_band_range(self, band_range):
         return (self.r.bstart, self.r.bstop) if band_range is None else band_range
 
     @add_fig_kwargs
-    def plot_g_qpath(self, band_range=None, which_g="avg", with_qexp: int=0, scale=1, gmax_mev=250,
+    def plot_g_qpath(self, band_range=None, which_g="avg", with_qexp: int = 0, scale=1, gmax_mev=250,
                      ph_modes=None, with_phbands=True, with_ebands=False,
                      ax_mat=None, fontsize=8, **kwargs) -> Figure:
         """
@@ -481,16 +481,16 @@ def get_gnuq_average_spin(self, spin: int, band_range: list|tuple|None, eps_mev:
         # Average over degenerate k+q electrons taking bstart into account.
         absg = absg_avg.copy()
         for iq in range(self.nq_path):
-          for n_k in range(nb_in_g):
-              for m_kq in range(nb_in_g):
-                  w_1 = all_eigens_kq[spin, iq, m_kq + bstart]
-                  g2_nu[:], nn = 0.0, 0
-                  for bsum_kq in range(nb_in_g):
-                      w_2 = all_eigens_kq[spin, iq, bsum_kq + bstart]
-                      if abs(w_2 - w_1) >= eps_ev: continue
-                      nn += 1
-                      g2_nu += absg[iq,:,bsum_kq,n_k] ** 2
-                  absg_avg[iq,:,m_kq,n_k] = np.sqrt(g2_nu / nn)
+            for n_k in range(nb_in_g):
+                for m_kq in range(nb_in_g):
+                    w_1 = all_eigens_kq[spin, iq, m_kq + bstart]
+                    g2_nu[:], nn = 0.0, 0
+                    for bsum_kq in range(nb_in_g):
+                        w_2 = all_eigens_kq[spin, iq, bsum_kq + bstart]
+                        if abs(w_2 - w_1) >= eps_ev: continue
+                        nn += 1
+                        g2_nu += absg[iq,:,bsum_kq,n_k] ** 2
+                    absg_avg[iq,:,m_kq,n_k] = np.sqrt(g2_nu / nn)
 
         # Transpose the data: (nq_path, natom3, nb_in_g, nb_in_g) -> (natom3, nq_path, nb_in_g, nb_in_g)
         absg_avg, absg_raw = absg_avg.transpose(1, 0, 2, 3).copy(), absg_raw.transpose(1, 0, 2, 3).copy()
@@ -553,11 +553,11 @@ def get_gnuk_average_spin(self, spin: int, band_range: list|tuple|None, eps_mev:
         absg_avg = np.zeros_like(absg)
         for ik in range(self.nk_path):
             for nu in range(natom3):
-               # Sum the squared values of absg over the degenerate phonon mu indices.
-               mask_nu = np.abs(phfreqs_ha[iq, :] - phfreqs_ha[iq, nu]) < eps_ha
-               g2_mn = np.sum(absg[ik, mask_nu, :, :]**2, axis=0)
-               # Compute the symmetrized value and divide by the number of degenerate ph-modes for this iq.
-               absg_avg[ik, nu, :, :] = np.sqrt(g2_mn / np.sum(mask_nu))
+                # Sum the squared values of absg over the degenerate phonon mu indices.
+                mask_nu = np.abs(phfreqs_ha[iq, :] - phfreqs_ha[iq, nu]) < eps_ha
+                g2_mn = np.sum(absg[ik, mask_nu, :, :]**2, axis=0)
+                # Compute the symmetrized value and divide by the number of degenerate ph-modes for this iq.
+                absg_avg[ik, nu, :, :] = np.sqrt(g2_mn / np.sum(mask_nu))
 
         # MG FIXME: Note the difference with a similar function in gkq here I use absg and not absgk
         # Average over degenerate k electrons taking bstart into account.
@@ -645,7 +645,7 @@ def plot_g_qpath(self, which_g="avg", gmax_mev=250, ph_modes=None,
 
         # TODO: Compute common band range.
         band_range = None
-        ref_ifile= 0
+        ref_ifile = 0
         #q_label = r"$|q|^{%d}$" % with_qexp if with_qexp else ""
         #g_units = "(meV)" if with_qexp == 0 else r"(meV $\AA^-{%s}$)" % with_qexp
 
@@ -703,4 +703,4 @@ def write_notebook(self, nbpath=None) -> str:
         #nb.cells.extend(self.get_baserobot_code_cells())
         #nb.cells.extend(self.get_ebands_code_cells())
 
-        return self._write_nb_nbpath(nb, nbpath)
+        return self._write_nb_nbpath(nb, nbpath)

abipy/eph/gstore.py

@@ -476,7 +476,7 @@ def find_iq_glob_qpoint(self, qpoint, spin: int):
                 #print(f"Found {qpoint = } with index {iq_g = }")
                 return iq_g, qpoint
 
-        raise ValueError(f"Cannot find {qpoint = } in GSTORE.nc")
+        raise ValueError(f"Cannot find {qpoint=} in GSTORE.nc")
 
     def find_ik_glob_kpoint(self, kpoint, spin: int):
         """Find the internal indices of the kpoint needed to access the gvals array."""
@@ -486,7 +486,7 @@ def find_ik_glob_kpoint(self, kpoint, spin: int):
                 #print(f"Found {kpoint = } with index {ik_g = }")
                 return ik_g, kpoint
 
-        raise ValueError(f"Cannot find {kpoint = } in GSTORE.nc")
+        raise ValueError(f"Cannot find {kpoint=} in GSTORE.nc")
 
     # TODO: This fix to read groups should be imported in pymatgen.
     @lazy_property
@@ -539,7 +539,7 @@ def neq(self, ref_basename: str | None = None, verbose: int = 0) -> int:
         return ierr
 
     @staticmethod
-    def _neq_two_gstores(gstore1: GstoreFile, gstore2: GstoreFile, verbose: int) -> int:
+    def _neq_two_gstores(self: GstoreFile, gstore2: GstoreFile, verbose: int) -> int:
         """
         Helper function to compare two GSTORE files.
         """
@@ -550,12 +550,12 @@ def _neq_two_gstores(gstore1: GstoreFile, gstore2: GstoreFile, verbose: int) ->
                      ]
 
         for aname in aname_list:
-            self._compare_attr_name(aname, gstore1, gstore2)
+            self._compare_attr_name(aname, self, gstore2)
 
         # Now compare the gkq objects for each spin.
         ierr = 0
-        for spin in range(gstore1.nsppol):
-            gqk1, gqk2 = gstore1.gqk_spin[spin], gstore2.gqk_spin[spin]
+        for spin in range(self.nsppol):
+            gqk1, gqk2 = self.gqk_spin[spin], gstore2.gqk_spin[spin]
             ierr += gqk1.neq(gqk2, verbose)
 
         return ierr
@@ -585,4 +585,4 @@ def write_notebook(self, nbpath=None) -> str:
         #nb.cells.extend(self.get_baserobot_code_cells())
         #nb.cells.extend(self.get_ebands_code_cells())
 
-        return self._write_nb_nbpath(nb, nbpath)
+        return self._write_nb_nbpath(nb, nbpath)

abipy/eph/gwan.py

@@ -339,7 +339,7 @@ def neq(self, other: Gqk, verbose: int) -> int:
         return ierr
 
 
-class GstoreReader(BaseEphReader):
+class GwanReader(BaseEphReader):
     """
     Reads data from file and constructs objects.
 

abipy/eph/varpeq.py

@@ -11,13 +11,12 @@
 import pandas as pd
 import abipy.core.abinit_units as abu
 
-from collections import defaultdict
 from monty.string import marquee
 from monty.functools import lazy_property
-from monty.termcolor import cprint
+#from monty.termcolor import cprint
 from abipy.core.func1d import Function1D
 from abipy.core.structure import Structure
-from abipy.core.kpoints import kpoints_indices, kmesh_from_mpdivs, map_grid2ibz, IrredZone
+from abipy.core.kpoints import kpoints_indices, kmesh_from_mpdivs, map_grid2ibz #, IrredZone
 from abipy.core.mixins import AbinitNcFile, Has_Structure, Has_ElectronBands, NotebookWriter
 from abipy.tools.typing import PathLike
 from abipy.tools.plotting import (add_fig_kwargs, get_ax_fig_plt, get_axarray_fig_plt, set_axlims, set_visible,
@@ -107,7 +106,6 @@ class Entry:
 # Convert to dictionary: name --> Entry
 _ALL_ENTRIES = {e.name: e for e in _ALL_ENTRIES}
 
-
 class VarpeqFile(AbinitNcFile, Has_Structure, Has_ElectronBands, NotebookWriter):
     """
     This file stores the results of a VARPEQ calculations: SCF cycle, A_nk, B_qnu coefficients
@@ -174,7 +172,7 @@ def params(self) -> dict:
     def __str__(self) -> str:
         return self.to_string()
 
-    def to_string(self, verbose: int=0) -> str:
+    def to_string(self, verbose: int = 0) -> str:
         """String representation with verbosiy level ``verbose``."""
         lines = []; app = lines.append
 
@@ -197,7 +195,7 @@ def to_string(self, verbose: int=0) -> str:
         for spin in range(self.nsppol):
             polaron = self.polaron_spin[spin]
             df = polaron.get_final_results_df()
-            app(f"Last SCF iteration. Energies in eV units")
+            app("Last SCF iteration. Energies in eV units")
             app(str(df))
             app("")
 
@@ -322,7 +320,7 @@ def ufact_k(k):
 
         return df_list
 
-    def get_final_results_df(self, with_params: bool=False) -> pd.DataFrame:
+    def get_final_results_df(self, with_params: bool = False) -> pd.DataFrame:
         """
         Return daframe with the last iteration for all polaronic states.
         NB: Energies are in eV.
@@ -342,7 +340,7 @@ def get_final_results_df(self, with_params: bool=False) -> pd.DataFrame:
     def __str__(self) -> str:
         return self.to_string()
 
-    def to_string(self, verbose: int=0) -> str:
+    def to_string(self, verbose: int = 0) -> str:
         """
         String representation with verbosiy level verbose.
         """
@@ -380,7 +378,7 @@ def ngkpt_and_shifts(self) -> tuple:
 
         return ngkpt, shifts
 
-    def get_title(self, with_gaps: bool=True) -> str:
+    def get_title(self, with_gaps: bool = True) -> str:
         """
         Return string with title for matplotlib plots.
         """
@@ -462,7 +460,7 @@ def get_b2_interpolator_state(self, interp_method) -> BzRegularGridInterpolator:
         return [BzRegularGridInterpolator(self.structure, shifts, np.abs(b_data[pstate])**2, method=interp_method)
                 for pstate in range(self.nstates)]
 
-    def write_a2_bxsf(self, filepath: PathLike, fill_value: float=0.0) -> None:
+    def write_a2_bxsf(self, filepath: PathLike, fill_value: float = 0.0) -> None:
         r"""
         Export \sum_n |A_{pnk}|^2 in BXSF format suitable for visualization with xcrysden (use ``xcrysden --bxsf FILE``).
         Requires gamma-centered k-mesh.
@@ -480,7 +478,7 @@ def write_a2_bxsf(self, filepath: PathLike, fill_value: float=0.0) -> None:
 
         bxsf_write(filepath, self.structure, 1, self.nstates, ngkpt, a2_data, fermie, unit="Ha")
 
-    def write_b2_bxsf(self, filepath: PathLike, fill_value: float=0.0) -> None:
+    def write_b2_bxsf(self, filepath: PathLike, fill_value: float = 0.0) -> None:
         r"""
         Export \sum_{\nu} |B_{q\nu}|^2 in BXSF format suitable for visualization with xcrysden (use ``xcrysden --bxsf FILE``).
 
@@ -554,9 +552,9 @@ def plot_scf_cycle(self, ax_mat=None, fontsize=8, **kwargs) -> Figure:
 
     @add_fig_kwargs
     def plot_ank_with_ebands(self, ebands_kpath,
-                             ebands_kmesh=None, lpratio: int=5,
-                             with_ibz_a2dos=True, method="gaussian", step: float=0.05, width: float=0.1,
-                             nksmall: int=20, normalize: bool=False, with_title=True, interp_method="linear",
+                             ebands_kmesh=None, lpratio: int = 5,
+                             with_ibz_a2dos=True, method="gaussian", step: float = 0.05, width: float = 0.1,
+                             nksmall: int = 20, normalize: bool = False, with_title=True, interp_method="linear",
                              ax_mat=None, ylims=None, scale=10, marker_color="gold", fontsize=12, **kwargs) -> Figure:
         """
         Plot electron bands with markers whose size is proportional to |A_nk|^2.
@@ -721,7 +719,7 @@ def plot_bqnu_with_ddb(self, ddb, with_phdos=True, anaddb_kwargs=None, **kwargs)
 
     @add_fig_kwargs
     def plot_bqnu_with_phbands(self, phbands_qpath,
-                               phdos_file=None, ddb=None, width=0.001, normalize: bool=True,
+                               phdos_file=None, ddb=None, width=0.001, normalize: bool = True,
                                verbose=0, anaddb_kwargs=None, with_title=True, interp_method="linear",
                                ax_mat=None, scale=10, marker_color="gold", fontsize=12, **kwargs) -> Figure:
         """
@@ -773,7 +771,8 @@ def plot_bqnu_with_phbands(self, phbands_qpath,
 
         if not with_phdos:
             # Return immediately.
-            if with_title: fig.suptitle(self.get_title(with_gaps=True))
+            if with_title: 
+                fig.suptitle(self.get_title(with_gaps=True))
             return fig
 
         ####################
@@ -803,7 +802,6 @@ def plot_bqnu_with_phbands(self, phbands_qpath,
         #with_ibz_b2dos = False
 
         for pstate in range(self.nstates):
-
             # Compute B2(E) by looping over the full BZ.
             bqnu_dos = np.zeros(len(phdos_mesh))
             for iq_bz, qpoint in enumerate(phbands_qmesh.qpoints):
@@ -815,7 +813,7 @@ def plot_bqnu_with_phbands(self, phbands_qpath,
                 for w, b2 in zip(freqs_nu, b2_interp_state[pstate].eval_kpoint(qpoint), strict=True):
                     bqnu_dos += q_weight * b2 * gaussian(phdos_mesh, width, center=w)
 
-            bqnu_dos = Function1D(wmesh, bqnu_dos)
+            bqnu_dos = Function1D(phdos_mesh, bqnu_dos)
 
             ax = ax_mat[pstate, 1]
             phdos.plot_ax(ax, exchange_xy=True, normalize=normalize, label="phDOS(E)", color="black")
@@ -946,7 +944,7 @@ def to_string(self, verbose=0) -> str:
 
         return "\n".join(lines)
 
-    def get_final_results_df(self, spin=None, sortby=None, with_params: bool=True) -> pd.DataFrame:
+    def get_final_results_df(self, spin=None, sortby=None, with_params: bool = True) -> pd.DataFrame:
         """
         Return dataframe with the last iteration for all polaronic states.
         NB: Energies are in eV.
@@ -1046,4 +1044,4 @@ def write_notebook(self, nbpath=None) -> str:
             #nbv.new_code_cell("ebands_plotter = robot.get_ebands_plotter()"),
         ])
 
-        return self._write_nb_nbpath(nb, nbpath)
+        return self._write_nb_nbpath(nb, nbpath)