structuretoolkit 0.0.12__tar.gz → 0.0.14__tar.gz

structuretoolkit-0.0.14/MANIFEST.in

@@ -0,0 +1 @@
+include LICENSE

structuretoolkit-0.0.14/PKG-INFO

@@ -0,0 +1,148 @@
+Metadata-Version: 2.1
+Name: structuretoolkit
+Version: 0.0.14
+Summary: build, analyse and visualise atomistic structures for materials science
+Author-email: Jan Janssen <janssen@mpie.de>
+License: BSD 3-Clause License
+        
+        Copyright (c) 2018, Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
+        All rights reserved.
+        
+        Redistribution and use in source and binary forms, with or without
+        modification, are permitted provided that the following conditions are met:
+        
+        * Redistributions of source code must retain the above copyright notice, this
+          list of conditions and the following disclaimer.
+        
+        * Redistributions in binary form must reproduce the above copyright notice,
+          this list of conditions and the following disclaimer in the documentation
+          and/or other materials provided with the distribution.
+        
+        * Neither the name of the copyright holder nor the names of its
+          contributors may be used to endorse or promote products derived from
+          this software without specific prior written permission.
+        
+        THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+        AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+        IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+        DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
+        FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+        DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+        SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+        CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+        OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+        OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+        
+Project-URL: Homepage, https://github.com/pyiron/structuretoolkit
+Project-URL: Documentation, https://github.com/pyiron/structuretoolkit
+Project-URL: Repository, https://github.com/pyiron/structuretoolkit
+Keywords: pyiron
+Classifier: Development Status :: 5 - Production/Stable
+Classifier: Topic :: Scientific/Engineering :: Physics
+Classifier: License :: OSI Approved :: BSD License
+Classifier: Intended Audience :: Science/Research
+Classifier: Operating System :: OS Independent
+Classifier: Programming Language :: Python :: 3.8
+Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Requires-Python: >=3.8
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: ase<=3.22.1,>=3.20.1
+Requires-Dist: matplotlib==3.8.2
+Requires-Dist: numpy<=1.26.2,>=1.23.5
+Requires-Dist: scipy<=1.11.4,>=1.9.3
+Provides-Extra: grainboundary
+Requires-Dist: aimsgb<=1.1.0,>=1.0.2; extra == "grainboundary"
+Requires-Dist: pymatgen<=2023.11.12,>=2022.2.1; extra == "grainboundary"
+Provides-Extra: pyscal
+Requires-Dist: pyscal2==2.10.18; extra == "pyscal"
+Provides-Extra: nglview
+Requires-Dist: nglview<=3.0.8,>=2.7.7; extra == "nglview"
+Provides-Extra: plotly
+Requires-Dist: plotly<=5.18.0,>=4.14.3; extra == "plotly"
+Provides-Extra: clusters
+Requires-Dist: scikit-learn==1.3.2; extra == "clusters"
+Provides-Extra: symmetry
+Requires-Dist: spglib<=2.1.0,>=1.16.5; extra == "symmetry"
+Provides-Extra: surface
+Requires-Dist: spglib<=2.1.0,>=1.16.5; extra == "surface"
+Requires-Dist: pymatgen<=2023.11.12,>=2022.2.1; extra == "surface"
+Provides-Extra: phonopy
+Requires-Dist: phonopy<=2.20.0,>=2.16.2; extra == "phonopy"
+Requires-Dist: spglib<=2.1.0,>=1.16.5; extra == "phonopy"
+Provides-Extra: pyxtal
+Requires-Dist: pyxtal<=0.6.1,>=0.5.5; extra == "pyxtal"
+
+# structuretoolkit 
+
+[![Unittests](https://github.com/pyiron/structuretoolkit/actions/workflows/unittests.yml/badge.svg)](https://github.com/pyiron/structuretoolkit/actions/workflows/unittests.yml)
+[![Coverage Status](https://coveralls.io/repos/github/pyiron/structuretoolkit/badge.svg?branch=main)](https://coveralls.io/github/pyiron/structuretoolkit?branch=main)
+
+Originally developed as part of the `pyiron_atomistics` module the `structuretoolkit` was release as standalone library
+for analysing, building and visualising atomistic structures. Internally it uses the `ase.atoms.Atoms` class to 
+represent atomistic structures in python. The `structuretoolkit` is integrated inside `pyiron_atomistics`.
+
+## Disclaimer 
+The `structuretoolkit` is currently under development. 
+
+## Example
+
+```python
+import structuretoolkit as stk
+from ase.build import bulk
+
+structure = bulk("Al", cubic=True)
+stk.analyse.get_adaptive_cna_descriptors(structure)
+stk.plot3d(structure)
+```
+
+## Features 
+### Analysis
+* `stk.analyse.get_neighbors()`
+* `stk.analyse.get_neighborhood()`
+* `stk.analyse.get_equivalent_atoms()`
+* `stk.analyse.get_steinhardt_parameters()`
+* `stk.analyse.get_centro_symmetry_descriptors()` 
+* `stk.analyse.get_diamond_structure_descriptors()` 
+* `stk.analyse.get_adaptive_cna_descriptors()` 
+* `stk.analyse.get_voronoi_volumes()` 
+* `stk.analyse.find_solids()`
+* `stk.analyse.get_mean_positions()`
+* `stk.analyse.get_average_of_unique_labels()`
+* `stk.analyse.get_interstitials()`
+* `stk.analyse.get_layers()`
+* `stk.analyse.get_voronoi_vertices()`
+* `stk.analyse.get_voronoi_neighbors()`
+* `stk.analyse.get_delaunay_neighbors()`
+* `stk.analyse.get_cluster_positions()`
+* `stk.analyse.get_strain()`
+
+### Build
+* `stk.build.get_grainboundary_info()`
+* `stk.build.grainboundary()`
+* `stk.build.high_index_surface()`
+* `stk.build.get_high_index_surface_info()`
+* `stk.build.sqs_structures()`
+* `stk.build.pyxtal()`
+* `stk.build.B2()`
+* `stk.build.C14()`
+* `stk.build.C15()`
+* `stk.build.C36()`
+* `stk.build.D03()`
+
+### Visualize 
+* `stk.visualize.plot3d()`
+
+### Common 
+* `stk.common.ase_to_pymatgen()`
+* `stk.common.pymatgen_to_ase()`
+* `stk.common.pymatgen_read_from_file()`
+* `stk.common.ase_to_pyscal()`
+* `stk.common.apply_strain()`
+* `stk.common.center_coordinates_in_unit_cell()`
+* `stk.common.get_extended_positions()`
+* `stk.common.get_vertical_length()`
+* `stk.common.get_wrapped_coordinates()`
+* `stk.common.select_index()`

structuretoolkit-0.0.14/pyproject.toml

@@ -0,0 +1,70 @@
+[build-system]
+requires = ["ase", "matplotlib", "numpy", "setuptools", "scipy", "versioneer[toml]==0.29"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "structuretoolkit"
+description = "build, analyse and visualise atomistic structures for materials science"
+authors = [
+    { name = "Jan Janssen", email = "janssen@mpie.de" },
+]
+readme = "README.md"
+license = { file = "LICENSE" }
+keywords = ["pyiron"]
+requires-python = ">=3.8"
+classifiers = [
+    "Development Status :: 5 - Production/Stable",
+    "Topic :: Scientific/Engineering :: Physics",
+    "License :: OSI Approved :: BSD License",
+    "Intended Audience :: Science/Research",
+    "Operating System :: OS Independent",
+    "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+]
+dependencies = [
+    "ase>=3.20.1,<=3.22.1",
+    "matplotlib==3.8.2",
+    "numpy>=1.23.5,<=1.26.2",
+    "scipy>=1.9.3,<=1.11.4",
+]
+dynamic = ["version"]
+
+[project.urls]
+Homepage = "https://github.com/pyiron/structuretoolkit"
+Documentation = "https://github.com/pyiron/structuretoolkit"
+Repository = "https://github.com/pyiron/structuretoolkit"
+
+[project.optional-dependencies]
+grainboundary = [
+    "aimsgb>=1.0.2,<=1.1.0",
+    "pymatgen>=2022.2.1,<=2023.11.12",
+]
+pyscal = ["pyscal2==2.10.18"]
+nglview = ["nglview>=2.7.7,<=3.0.8"]
+plotly = ["plotly>=4.14.3,<=5.18.0"]
+clusters = ["scikit-learn==1.3.2"]
+symmetry = ["spglib>=1.16.5,<=2.1.0"]
+surface = [
+    "spglib>=1.16.5,<=2.1.0",
+    "pymatgen>=2022.2.1,<=2023.11.12",
+]
+phonopy = [
+    "phonopy>=2.16.2,<=2.20.0",
+    "spglib>=1.16.5,<=2.1.0",
+]
+pyxtal = ["pyxtal>=0.5.5,<=0.6.1"]
+
+[tool.setuptools.packages.find]
+include = ["structuretoolkit*"]
+
+[tool.setuptools.dynamic]
+version = {attr = "structuretoolkit.__version__"}
+
+[tool.versioneer]
+VCS = "git"
+style = "pep440-pre"
+versionfile_source = "structuretoolkit/_version.py"
+parentdir_prefix = "structuretoolkit"
+tag_prefix = "structuretoolkit-"

structuretoolkit-0.0.14/setup.cfg

@@ -0,0 +1,4 @@
+[egg_info]
+tag_build = 
+tag_date = 0
+

structuretoolkit-0.0.14/setup.py

@@ -0,0 +1,8 @@
+from setuptools import setup
+
+import versioneer
+
+setup(
+    version=versioneer.get_version(),
+    cmdclass=versioneer.get_cmdclass(),
+)

{structuretoolkit-0.0.12 → structuretoolkit-0.0.14}/structuretoolkit/__init__.py

@@ -1,3 +1,5 @@
+from . import _version
+
 # Analyse
 from structuretoolkit.analyse import (
     find_mic,
@@ -73,3 +75,5 @@ from structuretoolkit.build import (
     grainboundary as grainboundary_build,
     sqs_structures as get_sqs_structures,
 )
+
+__version__ = _version.get_versions()["version"]

{structuretoolkit-0.0.12 → structuretoolkit-0.0.14}/structuretoolkit/_version.py

@@ -8,11 +8,11 @@ import json
 
 version_json = '''
 {
- "date": "2023-11-17T05:08:44-0700",
+ "date": "2023-11-26T23:00:57+0100",
  "dirty": true,
  "error": null,
- "full-revisionid": "75a09dc29d6175e7e2c48a8da5054455043df8cc",
- "version": "0.0.12"
+ "full-revisionid": "985776e9464b45fc318cddad01f767eb3a308f2f",
+ "version": "0.0.14"
 }
 '''  # END VERSION_JSON
 

{structuretoolkit-0.0.12 → structuretoolkit-0.0.14}/structuretoolkit/analyse/spatial.py

@@ -174,7 +174,7 @@ class Interstitials:
         var_ratio=5,
         min_samples=None,
         neigh_args={},
-        **kwargs
+        **kwargs,
     ):
         """
 
@@ -333,7 +333,7 @@ def get_interstitials(
     var_ratio=5,
     min_samples=None,
     neigh_args={},
-    **kwargs
+    **kwargs,
 ):
     return Interstitials(
         structure=structure,
@@ -347,7 +347,7 @@ def get_interstitials(
         var_ratio=var_ratio,
         min_samples=min_samples,
         neigh_args=neigh_args,
-        **kwargs
+        **kwargs,
     )
 
 

structuretoolkit-0.0.14/structuretoolkit.egg-info/PKG-INFO

@@ -0,0 +1,148 @@
+Metadata-Version: 2.1
+Name: structuretoolkit
+Version: 0.0.14
+Summary: build, analyse and visualise atomistic structures for materials science
+Author-email: Jan Janssen <janssen@mpie.de>
+License: BSD 3-Clause License
+        
+        Copyright (c) 2018, Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
+        All rights reserved.
+        
+        Redistribution and use in source and binary forms, with or without
+        modification, are permitted provided that the following conditions are met:
+        
+        * Redistributions of source code must retain the above copyright notice, this
+          list of conditions and the following disclaimer.
+        
+        * Redistributions in binary form must reproduce the above copyright notice,
+          this list of conditions and the following disclaimer in the documentation
+          and/or other materials provided with the distribution.
+        
+        * Neither the name of the copyright holder nor the names of its
+          contributors may be used to endorse or promote products derived from
+          this software without specific prior written permission.
+        
+        THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+        AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+        IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+        DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
+        FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+        DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+        SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+        CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+        OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+        OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+        
+Project-URL: Homepage, https://github.com/pyiron/structuretoolkit
+Project-URL: Documentation, https://github.com/pyiron/structuretoolkit
+Project-URL: Repository, https://github.com/pyiron/structuretoolkit
+Keywords: pyiron
+Classifier: Development Status :: 5 - Production/Stable
+Classifier: Topic :: Scientific/Engineering :: Physics
+Classifier: License :: OSI Approved :: BSD License
+Classifier: Intended Audience :: Science/Research
+Classifier: Operating System :: OS Independent
+Classifier: Programming Language :: Python :: 3.8
+Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Requires-Python: >=3.8
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: ase<=3.22.1,>=3.20.1
+Requires-Dist: matplotlib==3.8.2
+Requires-Dist: numpy<=1.26.2,>=1.23.5
+Requires-Dist: scipy<=1.11.4,>=1.9.3
+Provides-Extra: grainboundary
+Requires-Dist: aimsgb<=1.1.0,>=1.0.2; extra == "grainboundary"
+Requires-Dist: pymatgen<=2023.11.12,>=2022.2.1; extra == "grainboundary"
+Provides-Extra: pyscal
+Requires-Dist: pyscal2==2.10.18; extra == "pyscal"
+Provides-Extra: nglview
+Requires-Dist: nglview<=3.0.8,>=2.7.7; extra == "nglview"
+Provides-Extra: plotly
+Requires-Dist: plotly<=5.18.0,>=4.14.3; extra == "plotly"
+Provides-Extra: clusters
+Requires-Dist: scikit-learn==1.3.2; extra == "clusters"
+Provides-Extra: symmetry
+Requires-Dist: spglib<=2.1.0,>=1.16.5; extra == "symmetry"
+Provides-Extra: surface
+Requires-Dist: spglib<=2.1.0,>=1.16.5; extra == "surface"
+Requires-Dist: pymatgen<=2023.11.12,>=2022.2.1; extra == "surface"
+Provides-Extra: phonopy
+Requires-Dist: phonopy<=2.20.0,>=2.16.2; extra == "phonopy"
+Requires-Dist: spglib<=2.1.0,>=1.16.5; extra == "phonopy"
+Provides-Extra: pyxtal
+Requires-Dist: pyxtal<=0.6.1,>=0.5.5; extra == "pyxtal"
+
+# structuretoolkit 
+
+[![Unittests](https://github.com/pyiron/structuretoolkit/actions/workflows/unittests.yml/badge.svg)](https://github.com/pyiron/structuretoolkit/actions/workflows/unittests.yml)
+[![Coverage Status](https://coveralls.io/repos/github/pyiron/structuretoolkit/badge.svg?branch=main)](https://coveralls.io/github/pyiron/structuretoolkit?branch=main)
+
+Originally developed as part of the `pyiron_atomistics` module the `structuretoolkit` was release as standalone library
+for analysing, building and visualising atomistic structures. Internally it uses the `ase.atoms.Atoms` class to 
+represent atomistic structures in python. The `structuretoolkit` is integrated inside `pyiron_atomistics`.
+
+## Disclaimer 
+The `structuretoolkit` is currently under development. 
+
+## Example
+
+```python
+import structuretoolkit as stk
+from ase.build import bulk
+
+structure = bulk("Al", cubic=True)
+stk.analyse.get_adaptive_cna_descriptors(structure)
+stk.plot3d(structure)
+```
+
+## Features 
+### Analysis
+* `stk.analyse.get_neighbors()`
+* `stk.analyse.get_neighborhood()`
+* `stk.analyse.get_equivalent_atoms()`
+* `stk.analyse.get_steinhardt_parameters()`
+* `stk.analyse.get_centro_symmetry_descriptors()` 
+* `stk.analyse.get_diamond_structure_descriptors()` 
+* `stk.analyse.get_adaptive_cna_descriptors()` 
+* `stk.analyse.get_voronoi_volumes()` 
+* `stk.analyse.find_solids()`
+* `stk.analyse.get_mean_positions()`
+* `stk.analyse.get_average_of_unique_labels()`
+* `stk.analyse.get_interstitials()`
+* `stk.analyse.get_layers()`
+* `stk.analyse.get_voronoi_vertices()`
+* `stk.analyse.get_voronoi_neighbors()`
+* `stk.analyse.get_delaunay_neighbors()`
+* `stk.analyse.get_cluster_positions()`
+* `stk.analyse.get_strain()`
+
+### Build
+* `stk.build.get_grainboundary_info()`
+* `stk.build.grainboundary()`
+* `stk.build.high_index_surface()`
+* `stk.build.get_high_index_surface_info()`
+* `stk.build.sqs_structures()`
+* `stk.build.pyxtal()`
+* `stk.build.B2()`
+* `stk.build.C14()`
+* `stk.build.C15()`
+* `stk.build.C36()`
+* `stk.build.D03()`
+
+### Visualize 
+* `stk.visualize.plot3d()`
+
+### Common 
+* `stk.common.ase_to_pymatgen()`
+* `stk.common.pymatgen_to_ase()`
+* `stk.common.pymatgen_read_from_file()`
+* `stk.common.ase_to_pyscal()`
+* `stk.common.apply_strain()`
+* `stk.common.center_coordinates_in_unit_cell()`
+* `stk.common.get_extended_positions()`
+* `stk.common.get_vertical_length()`
+* `stk.common.get_wrapped_coordinates()`
+* `stk.common.select_index()`

{structuretoolkit-0.0.12 → structuretoolkit-0.0.14}/structuretoolkit.egg-info/SOURCES.txt

@@ -1,9 +1,8 @@
 LICENSE
 MANIFEST.in
 README.md
-setup.cfg
+pyproject.toml
 setup.py
-versioneer.py
 structuretoolkit/__init__.py
 structuretoolkit/_version.py
 structuretoolkit/visualize.py

structuretoolkit-0.0.14/structuretoolkit.egg-info/requires.txt

@@ -0,0 +1,34 @@
+ase<=3.22.1,>=3.20.1
+matplotlib==3.8.2
+numpy<=1.26.2,>=1.23.5
+scipy<=1.11.4,>=1.9.3
+
+[clusters]
+scikit-learn==1.3.2
+
+[grainboundary]
+aimsgb<=1.1.0,>=1.0.2
+pymatgen<=2023.11.12,>=2022.2.1
+
+[nglview]
+nglview<=3.0.8,>=2.7.7
+
+[phonopy]
+phonopy<=2.20.0,>=2.16.2
+spglib<=2.1.0,>=1.16.5
+
+[plotly]
+plotly<=5.18.0,>=4.14.3
+
+[pyscal]
+pyscal2==2.10.18
+
+[pyxtal]
+pyxtal<=0.6.1,>=0.5.5
+
+[surface]
+spglib<=2.1.0,>=1.16.5
+pymatgen<=2023.11.12,>=2022.2.1
+
+[symmetry]
+spglib<=2.1.0,>=1.16.5

structuretoolkit-0.0.12/MANIFEST.in

@@ -1,3 +0,0 @@
-include versioneer.py
-include structuretoolkit/_version.py
-include LICENSE

structuretoolkit-0.0.12/PKG-INFO

@@ -1,46 +0,0 @@
-Metadata-Version: 2.1
-Name: structuretoolkit
-Version: 0.0.12
-Summary: structuretoolkit - to analyse, build and visualise atomistic structures.
-Home-page: https://github.com/pyiron/structuretoolkit
-Author: Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
-Author-email: janssen@mpie.de
-License: BSD
-Keywords: pyiron
-Classifier: Development Status :: 5 - Production/Stable
-Classifier: Topic :: Scientific/Engineering :: Physics
-Classifier: License :: OSI Approved :: BSD License
-Classifier: Intended Audience :: Science/Research
-Classifier: Operating System :: OS Independent
-Classifier: Programming Language :: Python :: 3.8
-Classifier: Programming Language :: Python :: 3.9
-Classifier: Programming Language :: Python :: 3.10
-Classifier: Programming Language :: Python :: 3.11
-License-File: LICENSE
-Requires-Dist: ase>=3.22.1
-Requires-Dist: matplotlib>=3.8.1
-Requires-Dist: numpy>=1.26.0
-Requires-Dist: scipy>=1.11.3
-Provides-Extra: grainboundary
-Requires-Dist: aimsgb>=1.1.0; extra == "grainboundary"
-Requires-Dist: pymatgen>=2023.11.12; extra == "grainboundary"
-Provides-Extra: pyscal
-Requires-Dist: pyscal2>=2.10.18; extra == "pyscal"
-Provides-Extra: nglview
-Requires-Dist: nglview>=3.0.8; extra == "nglview"
-Provides-Extra: plotly
-Requires-Dist: plotly>=5.18.0; extra == "plotly"
-Provides-Extra: clusters
-Requires-Dist: scikit-learn>=1.3.2; extra == "clusters"
-Provides-Extra: symmetry
-Requires-Dist: spglib>=2.1.0; extra == "symmetry"
-Provides-Extra: surface
-Requires-Dist: spglib>=2.1.0; extra == "surface"
-Requires-Dist: pymatgen>=2023.11.12; extra == "surface"
-Provides-Extra: phonopy
-Requires-Dist: phonopy>=2.20.0; extra == "phonopy"
-Requires-Dist: spglib>=2.1.0; extra == "phonopy"
-Provides-Extra: pyxtal
-Requires-Dist: pyxtal>=0.6.1; extra == "pyxtal"
-
-http://pyiron.org

structuretoolkit-0.0.12/setup.cfg

@@ -1,11 +0,0 @@
-[versioneer]
-VCS = git
-style = pep440-pre
-versionfile_source = structuretoolkit/_version.py
-tag_prefix = structuretoolkit-
-parentdir_prefix = structuretoolkit
-
-[egg_info]
-tag_build = 
-tag_date = 0
-

structuretoolkit-0.0.12/setup.py

@@ -1,50 +0,0 @@
-"""
-Setuptools based setup module
-"""
-from setuptools import setup, find_packages
-import versioneer
-
-setup(
-    name='structuretoolkit',
-    version=versioneer.get_version(),
-    description='structuretoolkit - to analyse, build and visualise atomistic structures.',
-    long_description='http://pyiron.org',
-
-    url='https://github.com/pyiron/structuretoolkit',
-    author='Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department',
-    author_email='janssen@mpie.de',
-    license='BSD',
-
-    classifiers=[
-        'Development Status :: 5 - Production/Stable',
-        'Topic :: Scientific/Engineering :: Physics',
-        'License :: OSI Approved :: BSD License',
-        'Intended Audience :: Science/Research',
-        'Operating System :: OS Independent',
-        'Programming Language :: Python :: 3.8',
-        'Programming Language :: Python :: 3.9',
-        'Programming Language :: Python :: 3.10',
-        'Programming Language :: Python :: 3.11'
-    ],
-
-    keywords='pyiron',
-    packages=find_packages(exclude=["*tests*", "*docs*", "*binder*", "*conda*", "*notebooks*", "*.ci_support*"]),
-    install_requires=[
-        'ase>=3.22.1',
-        'matplotlib>=3.8.1',  # ase already requires matplotlib
-        'numpy>=1.26.0',  # ase already requires numpy
-        'scipy>=1.11.3',  # ase already requires scipy
-    ],
-    extras_require={
-        "grainboundary": ['aimsgb>=1.1.0', 'pymatgen>=2023.11.12'],
-        "pyscal": ['pyscal2>=2.10.18'],
-        "nglview": ['nglview>=3.0.8'],
-        "plotly": ['plotly>=5.18.0'],
-        "clusters": ['scikit-learn>=1.3.2'],
-        "symmetry": ['spglib>=2.1.0'],
-        "surface": ['spglib>=2.1.0', 'pymatgen>=2023.11.12'],
-        "phonopy": ['phonopy>=2.20.0', 'spglib>=2.1.0'],
-        "pyxtal": ['pyxtal>=0.6.1']
-    },
-    cmdclass=versioneer.get_cmdclass(),
-)

structuretoolkit-0.0.12/structuretoolkit.egg-info/PKG-INFO

@@ -1,46 +0,0 @@
-Metadata-Version: 2.1
-Name: structuretoolkit
-Version: 0.0.12
-Summary: structuretoolkit - to analyse, build and visualise atomistic structures.
-Home-page: https://github.com/pyiron/structuretoolkit
-Author: Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department
-Author-email: janssen@mpie.de
-License: BSD
-Keywords: pyiron
-Classifier: Development Status :: 5 - Production/Stable
-Classifier: Topic :: Scientific/Engineering :: Physics
-Classifier: License :: OSI Approved :: BSD License
-Classifier: Intended Audience :: Science/Research
-Classifier: Operating System :: OS Independent
-Classifier: Programming Language :: Python :: 3.8
-Classifier: Programming Language :: Python :: 3.9
-Classifier: Programming Language :: Python :: 3.10
-Classifier: Programming Language :: Python :: 3.11
-License-File: LICENSE
-Requires-Dist: ase>=3.22.1
-Requires-Dist: matplotlib>=3.8.1
-Requires-Dist: numpy>=1.26.0
-Requires-Dist: scipy>=1.11.3
-Provides-Extra: grainboundary
-Requires-Dist: aimsgb>=1.1.0; extra == "grainboundary"
-Requires-Dist: pymatgen>=2023.11.12; extra == "grainboundary"
-Provides-Extra: pyscal
-Requires-Dist: pyscal2>=2.10.18; extra == "pyscal"
-Provides-Extra: nglview
-Requires-Dist: nglview>=3.0.8; extra == "nglview"
-Provides-Extra: plotly
-Requires-Dist: plotly>=5.18.0; extra == "plotly"
-Provides-Extra: clusters
-Requires-Dist: scikit-learn>=1.3.2; extra == "clusters"
-Provides-Extra: symmetry
-Requires-Dist: spglib>=2.1.0; extra == "symmetry"
-Provides-Extra: surface
-Requires-Dist: spglib>=2.1.0; extra == "surface"
-Requires-Dist: pymatgen>=2023.11.12; extra == "surface"
-Provides-Extra: phonopy
-Requires-Dist: phonopy>=2.20.0; extra == "phonopy"
-Requires-Dist: spglib>=2.1.0; extra == "phonopy"
-Provides-Extra: pyxtal
-Requires-Dist: pyxtal>=0.6.1; extra == "pyxtal"
-
-http://pyiron.org