Merge branch 'prepare_release' of https://github.com/EasyScience/Easy…

…Crystallography into prepare_release

README.md

@@ -4,7 +4,7 @@ EasyCrystallography is a library used to generate and manipulate crystal structu
 
 * Documentation: https://easyscience.github.io/EasyCrystallography
 * Source code: https://github.com/EasyScience/EasyCrystallography
-* Bug reports: https://github.com/EasyScience/EasyCrystallography
+* Bug reports: https://github.com/EasyScience/EasyCrystallography/issues
 
 ## Contributing
 

pyproject.toml

@@ -43,7 +43,7 @@ dev = [
 homepage = 'https://github.com/EasyScience/EasyCrystallography'
 documentation = 'https://easyscience.github.io/EasyCrystallography'
 source = 'https://github.com/EasyScience/EasyCrystallography'
-tracker = 'https://github.com/EasyScience/EasyCrystallography'
+tracker = 'https://github.com/EasyScience/EasyCrystallography/issues'
 
 # Select the build system hatch -- Python project manager
 # https://hatch.pypa.io/
@@ -89,7 +89,7 @@ select = [
     # flake8 settings from existing CI setup
     'E9', 'F63', 'F7', 'F82',
     # pycodestyle
-    'E',
+    'E', 'W',
     # Pyflakes
     'F',
     # pyupgrade

resources/scripts/generate_html.py

@@ -1,5 +1,6 @@
-__author__ = "github.com/wardsimon"
-__version__ = "0.0.1"
+# SPDX-FileCopyrightText: 2024 EasyCrystallography contributors
+# SPDX-License-Identifier: BSD-3-Clause
+# © 2022-2024 Contributors to the EasyCrystallography project <https://github.com/EasyScience/EasyCrystallography>
 
 import sys
 

src/easycrystallography/Components/AtomicDisplacement.py

@@ -4,9 +4,6 @@
 
 from __future__ import annotations
 
-__author__ = 'github.com/wardsimon'
-__version__ = '0.1.0'
-
 from typing import TYPE_CHECKING
 from typing import ClassVar
 from typing import List

src/easycrystallography/Components/Displacement.py

@@ -1,3 +1,3 @@
 # SPDX-FileCopyrightText: 2024 EasyCrystallography contributors
 # SPDX-License-Identifier: BSD-3-Clause
-# © 2022-2024 Contributors to the EasyCrystallography project <https://github.com/EasyScience/EasyCrystallography>
+# © 2022-2024 Contributors to the EasyCrystallography project <https://github.com/EasyScience/EasyCrystallography>

src/easycrystallography/Components/Specie.py

@@ -154,4 +154,4 @@ def is_ion(self):
 
     @property
     def is_isotope(self):
-        return self._raw_data["isotope"] is not None
+        return self._raw_data["isotope"] is not None

src/easycrystallography/Elements/periodic_table.py

@@ -1655,4 +1655,4 @@ def formula_double_format(afloat, ignore_ones=True, tol=1e-8):
         return ""
     if abs(afloat - int(afloat)) < tol:
         return str(int(afloat))
-    return str(round(afloat, 8))
+    return str(round(afloat, 8))

src/easycrystallography/Symmetry/Bonding.py

@@ -1,10 +1,6 @@
-#  SPDX-FileCopyrightText: 2024 EasyCrystallography contributors <crystallography@easyscience.software>
-#  SPDX-License-Identifier: BSD-3-Clause
-#  © 2022-2023  Contributors to the EasyScience project <https://github.com/EasyScience/EasyCrystallography>
-
-
-__author__ = 'github.com/wardsimon'
-__version__ = '0.1.0'
+# SPDX-FileCopyrightText: 2024 EasyCrystallography contributors
+# SPDX-License-Identifier: BSD-3-Clause
+# © 2022-2024 Contributors to the EasyCrystallography project <https://github.com/EasyScience/EasyCrystallography>
 
 from typing import List
 from typing import Tuple

src/easycrystallography/Symmetry/SymOp.py

@@ -7,10 +7,6 @@
 __status__ = "Production"
 __date__ = "Sep 23, 2011"
 
-#  SPDX-FileCopyrightText: 2024 EasyCrystallography contributors <crystallography@easyscience.software>
-#  SPDX-License-Identifier: BSD-3-Clause
-#  © 2022-2023  Contributors to the EasyScience project <https://github.com/EasyScience/EasyCrystallography>
-
 from typing import List
 from typing import Tuple
 from typing import Union

src/easycrystallography/Symmetry/__init__.py

@@ -1,7 +1,3 @@
-#  SPDX-FileCopyrightText: 2024 EasyCrystallography contributors <crystallography@easyscience.software>
-#  SPDX-License-Identifier: BSD-3-Clause
-#  © 2022-2023  Contributors to the EasyScience project <https://github.com/EasyScience/EasyCrystallography>
-
-
-__author__ = 'github.com/wardsimon'
-__version__ = '0.1.0'
+# SPDX-FileCopyrightText: 2024 EasyCrystallography contributors
+# SPDX-License-Identifier: BSD-3-Clause
+# © 2022-2024 Contributors to the EasyCrystallography project <https://github.com/EasyScience/EasyCrystallography>

src/easycrystallography/Symmetry/groups.py

@@ -1,8 +1,6 @@
-# coding: utf-8
-#  SPDX-FileCopyrightText: 2024 EasyCrystallography contributors <crystallography@easyscience.software>
-#  SPDX-License-Identifier: BSD-3-Clause
-#  © 2022-2023  Contributors to the EasyScience project <https://github.com/EasyScience/EasyCrystallography>
-
+# SPDX-FileCopyrightText: 2024 EasyCrystallography contributors
+# SPDX-License-Identifier: BSD-3-Clause
+# © 2022-2024 Contributors to the EasyCrystallography project <https://github.com/EasyScience/EasyCrystallography>
 
 """
 Defines SymmetryGroup parent class and PointGroup and SpaceGroup classes.

src/easycrystallography/Symmetry/tools.py

@@ -1,10 +1,6 @@
-#  SPDX-FileCopyrightText: 2024 EasyCrystallography contributors <crystallography@easyscience.software>
-#  SPDX-License-Identifier: BSD-3-Clause
-#  © 2022-2023  Contributors to the EasyScience project <https://github.com/EasyScience/EasyCrystallography>
-
-
-__author__ = 'github.com/wardsimon'
-__version__ = '0.1.0'
+# SPDX-FileCopyrightText: 2024 EasyCrystallography contributors
+# SPDX-License-Identifier: BSD-3-Clause
+# © 2022-2024 Contributors to the EasyCrystallography project <https://github.com/EasyScience/EasyCrystallography>
 
 from typing import List
 
@@ -88,3 +84,4 @@ def get_int_from_HM(HM_str: str):
         if not ints:
             raise AttributeError
         return ints[0]
+

src/easycrystallography/io/cif/structures.py

@@ -4,9 +4,6 @@
 
 # from __future__ import annotations
 #
-# __author__ = 'github.com/wardsimon'
-# __version__ = '0.0.1'
-#
 # from typing import List, NoReturn, TYPE_CHECKING, ClassVar, Tuple, Dict
 #
 # from easyscience.Objects.ObjectClasses import B

src/easycrystallography/io/star.py

@@ -221,4 +221,4 @@ def _format_field(v):
             else:
                 q = "'"
             v = q + v + q
-        return v
+        return v