Merge pull request #39 from easyScience/pre-release

Release v0.3.0

easyCrystallography/Components/AtomicDisplacement.py

@@ -1,7 +1,7 @@
-#  SPDX-FileCopyrightText: 2022 easyCrystallography contributors  <crystallography@easyscience.software>
+#  SPDX-FileCopyrightText: 2023 easyCrystallography contributors <crystallography@easyscience.software>
 #  SPDX-License-Identifier: BSD-3-Clause
-#  © 2022 Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
-#
+#  © 2022-2023  Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
+
 
 from __future__ import annotations
 
@@ -212,8 +212,11 @@ def __init__(self, adp_type: Optional[Union[Descriptor, str]] = None, interface:
         adp_class_name = adp_type.raw_value
         if adp_class_name in _AVAILABLE_ISO_TYPES.keys():
             adp_class = _AVAILABLE_ISO_TYPES[adp_class_name]
+            # enable passing ADP parameters to constructor
             if "adp_class" in kwargs.keys():
-               _ = kwargs.pop("adp_class")
+                m = getattr(kwargs["adp_class"], adp_class_name)
+                kwargs[adp_class_name] = m
+                _ = kwargs.pop("adp_class")
             adp = adp_class(**kwargs, interface=interface)
         else:
             raise AttributeError(f"{adp_class_name} is not a valid adp type")

easyCrystallography/Components/Displacement.py

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

easyCrystallography/Components/Lattice.py

@@ -1,6 +1,6 @@
-#  SPDX-FileCopyrightText: 2022 easyCrystallography contributors  <crystallography@easyscience.software>
+#  SPDX-FileCopyrightText: 2023 easyCrystallography contributors <crystallography@easyscience.software>
 #  SPDX-License-Identifier: BSD-3-Clause
-#  © 2022 Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
+#  © 2022-2023  Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
 
 from __future__ import annotations
 
@@ -866,7 +866,7 @@ def enforce_sym(self):
         crys_system = self.spacegroup.crystal_system
         self.clear_sym()
         trig_test = crys_system == "trigonal" and (
-                self.spacegroup.setting.endswith("H") or
+                self.spacegroup.setting_str.endswith("H") or
                 self.spacegroup.int_number in [143, 144, 145, 147, 149, 150, 151, 152,
                                                153, 154, 156, 157, 158, 159, 162, 163,
                                                164, 165])

easyCrystallography/Components/Site.py

@@ -1,7 +1,7 @@
-#  SPDX-FileCopyrightText: 2022 easyCrystallography contributors  <crystallography@easyscience.software>
+#  SPDX-FileCopyrightText: 2023 easyCrystallography contributors <crystallography@easyscience.software>
 #  SPDX-License-Identifier: BSD-3-Clause
-#  © 2022 Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
-#
+#  © 2022-2023  Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
+
 from __future__ import annotations
 
 __author__ = 'github.com/wardsimon'

easyCrystallography/Components/SpaceGroup.py

@@ -1,7 +1,7 @@
-#  SPDX-FileCopyrightText: 2022 easyCrystallography contributors  <crystallography@easyscience.software>
+#  SPDX-FileCopyrightText: 2023 easyCrystallography contributors <crystallography@easyscience.software>
 #  SPDX-License-Identifier: BSD-3-Clause
-#  © 2022 Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
-#
+#  © 2022-2023  Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
+
 from __future__ import annotations
 
 __author__ = "github.com/wardsimon"

easyCrystallography/Components/Specie.py

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

easyCrystallography/Components/Susceptibility.py

@@ -1,8 +1,8 @@
 from __future__ import annotations
-#  SPDX-FileCopyrightText: 2022 easyCrystallography contributors  <crystallography@easyscience.software>
+#  SPDX-FileCopyrightText: 2023 easyCrystallography contributors <crystallography@easyscience.software>
 #  SPDX-License-Identifier: BSD-3-Clause
-#  © 2022 Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
-#
+#  © 2022-2023  Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
+
 
 __author__ = 'github.com/wardsimon'
 __version__ = '0.1.0'
@@ -79,6 +79,7 @@ def __init__(self,
                  chi_22: Optional[Union[Parameter, float]] = None,
                  chi_23: Optional[Union[Parameter, float]] = None,
                  chi_33: Optional[Union[Parameter, float]] = None,
+                 msp_values: Optional[Type[MSPBase]] = None,
                  interface=None):
 
         super(Cani, self).__init__('Cani',
@@ -101,16 +102,27 @@ def __init__(self,
             self.chi_23 = chi_23
         if chi_33 is not None:
             self.chi_33 = chi_33
+        if msp_values is not None:
+            self.chi_11 = msp_values.chi_11
+            self.chi_12 = msp_values.chi_12
+            self.chi_13 = msp_values.chi_13
+            self.chi_22 = msp_values.chi_22
+            self.chi_23 = msp_values.chi_23
+            self.chi_33 = msp_values.chi_33
         self.interface = interface
 
 class Ciso(MSPBase):
     chi: ClassVar[Parameter]
 
-    def __init__(self, chi: Optional[Union[Parameter, float]] = None, interface: Optional[iF] = None):
+    def __init__(self, chi: Optional[Union[Parameter, float]] = None,
+                 msp_values: Optional[Type[MSPBase]] = None,
+                 interface: Optional[iF] = None):
         super(Ciso, self).__init__('Ciso',
                                    chi=Parameter('chi', **_ANIO_DETAILS['Ciso']))
         if chi is not None:
             self.chi = chi
+        if msp_values is not None:
+            self.chi = msp_values.chi
         self.interface = interface
 
 _AVAILABLE_ISO_TYPES = {
@@ -131,6 +143,8 @@ def __init__(self, msp_type: Union[Descriptor, str], interface: Optional = None,
         if msp_class_name in _AVAILABLE_ISO_TYPES.keys():
             msp_class = _AVAILABLE_ISO_TYPES[msp_class_name]
             if "msp_class" in kwargs:
+                # enable passing chi values directly to constructor
+                kwargs['msp_values'] = kwargs['msp_class']
                 _ = kwargs.pop("msp_class")
             msp = msp_class(**kwargs, interface=interface)
         else:

easyCrystallography/Components/Twin.py

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

easyCrystallography/Components/__init__.py

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

easyCrystallography/Elements/__init__.py

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

easyCrystallography/Elements/periodic_table.py

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

easyCrystallography/Structures/Phase.py

@@ -1,8 +1,8 @@
-from __future__ import annotations
-
-#  SPDX-FileCopyrightText: 2022 easyCrystallography contributors  <crystallography@easyscience.software>
+#  SPDX-FileCopyrightText: 2023 easyCrystallography contributors <crystallography@easyscience.software>
 #  SPDX-License-Identifier: BSD-3-Clause
-#  © 2022 Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
+#  © 2022-2023  Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
+
+from __future__ import annotations
 
 __author__ = "github.com/wardsimon"
 __version__ = "0.1.0"

easyCrystallography/Structures/__init__.py

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

easyCrystallography/Symmetry/Bonding.py

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

easyCrystallography/Symmetry/SymOp.py

@@ -6,11 +6,11 @@
 __status__ = "Production"
 __date__ = "Sep 23, 2011"
 
-#  SPDX-FileCopyrightText: 2022 easyCrystallography contributors  <crystallography@easyscience.software>
+#  SPDX-FileCopyrightText: 2023 easyCrystallography contributors <crystallography@easyscience.software>
 #  SPDX-License-Identifier: BSD-3-Clause
-#  © 2022 Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
-#
-from typing import Union, List, Tuple
+#  © 2022-2023  Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
+
+from typing import Union, List, Tuple, Any
 
 """
 This module provides classes that operate on points or vectors in 3D space.

easyCrystallography/Symmetry/__init__.py

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

easyCrystallography/Symmetry/groups.py

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

easyCrystallography/Symmetry/tools.py

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

easyCrystallography/__init__.py

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

easyCrystallography/io/cif/__init__.py

@@ -2,6 +2,10 @@
 __version__ = '0.0.1'
 
 
+#  SPDX-FileCopyrightText: 2023 easyCrystallography contributors <crystallography@easyscience.software>
+#  SPDX-License-Identifier: BSD-3-Clause
+#  © 2022-2023  Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
+
 from .lattice import Lattice
 from .spacegroup import SpaceGroup
 from .atoms import Atoms

easyCrystallography/io/cif/atoms.py

@@ -3,6 +3,10 @@
 __author__ = 'github.com/wardsimon'
 __version__ = '0.0.1'
 
+#  SPDX-FileCopyrightText: 2023 easyCrystallography contributors <crystallography@easyscience.software>
+#  SPDX-License-Identifier: BSD-3-Clause
+#  © 2022-2023  Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
+
 from typing import List, NoReturn, TYPE_CHECKING, ClassVar, Tuple, Dict
 
 from .template import CIF_Template, gemmi

easyCrystallography/io/cif/generic.py

@@ -3,6 +3,10 @@
 __author__ = 'github.com/wardsimon'
 __version__ = '0.0.1'
 
+#  SPDX-FileCopyrightText: 2023 easyCrystallography contributors <crystallography@easyscience.software>
+#  SPDX-License-Identifier: BSD-3-Clause
+#  © 2022-2023  Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
+
 from typing import List, NoReturn, TYPE_CHECKING, ClassVar, Tuple
 
 from .template import CIF_Template, gemmi

easyCrystallography/io/cif/lattice.py

@@ -3,6 +3,10 @@
 __author__ = 'github.com/wardsimon'
 __version__ = '0.0.1'
 
+#  SPDX-FileCopyrightText: 2023 easyCrystallography contributors <crystallography@easyscience.software>
+#  SPDX-License-Identifier: BSD-3-Clause
+#  © 2022-2023  Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
+
 from typing import List, NoReturn, TYPE_CHECKING, ClassVar, Tuple
 
 from .template import CIF_Template, gemmi

easyCrystallography/io/cif/spacegroup.py

@@ -3,6 +3,10 @@
 __author__ = 'github.com/wardsimon'
 __version__ = '0.0.1'
 
+#  SPDX-FileCopyrightText: 2023 easyCrystallography contributors <crystallography@easyscience.software>
+#  SPDX-License-Identifier: BSD-3-Clause
+#  © 2022-2023  Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
+
 from typing import List, NoReturn, TYPE_CHECKING, ClassVar, Tuple
 
 from .template import CIF_Template, gemmi

easyCrystallography/io/cif/structures.py

@@ -1,3 +1,7 @@
+#  SPDX-FileCopyrightText: 2023 easyCrystallography contributors <crystallography@easyscience.software>
+#  SPDX-License-Identifier: BSD-3-Clause
+#  © 2022-2023  Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
+
 # from __future__ import annotations
 #
 # __author__ = 'github.com/wardsimon'

easyCrystallography/io/cif/template.py

@@ -3,6 +3,10 @@
 __author__ = 'github.com/wardsimon'
 __version__ = '0.0.1'
 
+#  SPDX-FileCopyrightText: 2023 easyCrystallography contributors <crystallography@easyscience.software>
+#  SPDX-License-Identifier: BSD-3-Clause
+#  © 2022-2023  Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
+
 import textwrap
 from abc import abstractmethod
 from easyCore import np

easyCrystallography/io/cif_parser.py

@@ -1,3 +1,7 @@
+#  SPDX-FileCopyrightText: 2023 easyCrystallography contributors <crystallography@easyscience.software>
+#  SPDX-License-Identifier: BSD-3-Clause
+#  © 2022-2023  Contributors to the easyCore project <https://github.com/easyScience/easyCrystallography>
+
 __author__ = 'github.com/wardsimon'
 __version__ = '0.0.1'