[pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

Author: pre-commit-ci[bot]

.docker/tests/conftest.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 # pylint: disable=missing-docstring, redefined-outer-name
 import pytest
 

.docker/tests/test_aiida.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 # pylint: disable=missing-docstring
 
 

efermi/__init__.py

@@ -1,3 +1,2 @@
-# -*- coding: utf-8 -*-
 """entry point import of efermi"""
 # pylint: disable=wildcard-import,undefined-variable, cyclic-import

src/aiida_sssp_workflow/__init__.py

@@ -1,3 +1,2 @@
-# -*- coding: utf-8 -*-
 
 __version__ = "4.2.3"

src/aiida_sssp_workflow/calculations/birch_murnaghan_fit.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """
 Birch-Murnaghan fit as calcfunction refactor from eosfit.py v3.1 write by Kurt Lejaeghere
 Copyright (C) 2012 Kurt Lejaeghere <Kurt.Lejaeghere@UGent.be>, Center for

src/aiida_sssp_workflow/calculations/calculate_bands_distance.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """
 Adapt from aiida-sssp-workflow as prototype
 Will in here refactoring it so no need to use the aiida datatype as inputs.
@@ -137,9 +136,9 @@ def calculate_eta_and_max_diff(
     weight_a = bandsdata_a.get("weights")
     weight_b = bandsdata_b.get("weights")
     weight = weight_a
-    assert np.allclose(
-        weight_a, weight_b
-    ), "Different weight of kpoints of two calculation."
+    assert np.allclose(weight_a, weight_b), (
+        "Different weight of kpoints of two calculation."
+    )
 
     bands_a = bandsdata_a.get("bands")
     bands_b = bandsdata_b.get("bands")
@@ -229,10 +228,11 @@ def get_bands_distance(
         # swap to make sure a is less electrons pseudo
         bandsdata_a, bandsdata_b = bandsdata_b, bandsdata_a
 
-    assert (
-        int(bandsdata_b["number_of_electrons"])
-        >= int(bandsdata_a["number_of_electrons"])
-    ), f"Need to be less num_bands in a {bandsdata_a['number_of_electrons']} than b {bandsdata_b['number_of_electrons']}"
+    assert int(bandsdata_b["number_of_electrons"]) >= int(
+        bandsdata_a["number_of_electrons"]
+    ), (
+        f"Need to be less num_bands in a {bandsdata_a['number_of_electrons']} than b {bandsdata_b['number_of_electrons']}"
+    )
 
     num_electrons_a = int(bandsdata_a["number_of_electrons"])
     num_electrons_b = int(bandsdata_b["number_of_electrons"])
@@ -262,9 +262,9 @@ def get_bands_distance(
 
     # after cut and align in retrive band, the shapes are same now
     # import ipdb; ipdb.set_trace()
-    assert np.shape(bandsdata_a["bands"]) == np.shape(
-        bandsdata_b["bands"]
-    ), f'{np.shape(bandsdata_a["bands"])} != {np.shape(bandsdata_b["bands"])}'
+    assert np.shape(bandsdata_a["bands"]) == np.shape(bandsdata_b["bands"]), (
+        f"{np.shape(bandsdata_a['bands'])} != {np.shape(bandsdata_b['bands'])}"
+    )
 
     # eta_v
     fermi_shift_v = 0.0

src/aiida_sssp_workflow/calculations/calculate_metric.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """
 Refactor from calcDelta.py v3.1 write by Kurt Lejaeghere
 Copyright (C) 2012 Kurt Lejaeghere <Kurt.Lejaeghere@UGent.be>, Center for

src/aiida_sssp_workflow/calculations/wien2k_ref.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 """
 The string copy paste from WIEN2k.txt of calcDelta package version 3.1
 and WIEN2K eos results for the rare-earth nitrides (Lanthanides)

src/aiida_sssp_workflow/cli/__init__.py

@@ -1,4 +1,3 @@
-# -*- coding: utf-8 -*-
 # pylint: disable=wrong-import-position,wildcard-import
 """Module for the command line interface."""
 

src/aiida_sssp_workflow/cli/extract.py

@@ -1,5 +1,4 @@
 #!/usr/bin/env python
-# -*- coding: utf-8 -*-
 """Extract SSSP verification results from AiiDA database.
 
 This script will get verification nodes pk as inputs and export all results into a json file