agox 3.8.0__tar.gz → 3.10.0rc1__tar.gz

{agox-3.8.0/agox.egg-info → agox-3.10.0rc1}/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.1
+Metadata-Version: 2.4
 Name: agox
-Version: 3.8.0
+Version: 3.10.0rc1
 Summary: Atomistic Global Optimziation X is a framework for structure optimization in materials science.
 Author: AGOX Developers
 Author-email: "Mads-Peter V. Christiansen" <machri@phys.au.dk>, Nikolaj Rønne <nronne@phys.au.dk>, Bjørk Hammer <hammer@phys.au.dk>
@@ -11,14 +11,15 @@ Classifier: Development Status :: 5 - Production/Stable
 Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
 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
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
+Requires-Python: >=3.10
 Description-Content-Type: text/markdown
 License-File: LICENSE.txt
-Requires-Dist: numpy<=1.26.4
+Requires-Dist: numpy<2
+Requires-Dist: scipy
 Requires-Dist: ase
 Requires-Dist: matplotlib
 Requires-Dist: cymem
@@ -29,19 +30,24 @@ Requires-Dist: importlib-resources>1.3; python_version < "3.9"
 Requires-Dist: dscribe>=2.0.0
 Requires-Dist: nbformat
 Requires-Dist: typing_extensions
-Requires-Dist: jax
-Requires-Dist: jaxlib
 Requires-Dist: ray
+Requires-Dist: rich-click>=1.8.3
 Provides-Extra: test
 Requires-Dist: pytest; extra == "test"
+Requires-Dist: pytest-mock; extra == "test"
 Provides-Extra: docs
 Requires-Dist: sphinx; extra == "docs"
 Requires-Dist: furo; extra == "docs"
 Requires-Dist: sphinx-autoapi; extra == "docs"
 Requires-Dist: sphinx-copybutton; extra == "docs"
 Requires-Dist: sphinx-tabs; extra == "docs"
+Provides-Extra: torchjax
+Requires-Dist: torch; extra == "torchjax"
+Requires-Dist: jax; extra == "torchjax"
+Requires-Dist: jaxlib; extra == "torchjax"
 Provides-Extra: all
 Requires-Dist: agox[docs,test]; extra == "all"
+Dynamic: license-file
 
 # Atomistic Global Optimization X (AGOX)
 

agox-3.10.0rc1/agox/__init__.py

@@ -0,0 +1,24 @@
+import os
+
+# Versioning
+__version_info__ = (3, 10, 0)
+__version__ = "{}.{}.{}".format(*__version_info__)
+
+# Extra versioning - Mainly for managing Pypi releases.
+version_extra = os.environ.get("AGOX_VERSION_EXTRA", None)
+if version_extra:
+    __version__ = "{}{}".format(__version__, version_extra)
+
+try:  # When installing the package we don't need to actually import.
+    from agox.module import Module  # noqa
+    from agox.observer import Observer
+    from agox.writer import Writer
+    from agox.cli.main import main
+    from agox.main.state import State
+    from agox.main.agox import AGOX
+
+    __all__ = ["Module", "Observer", "Writer", "State", "AGOX", "__version__", "main"]
+
+except ImportError as e:
+    print(e)
+    pass