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0.1.1 dxtb-0.1.1-py3-none-any.whl

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Project: dxtb
Version: 0.1.1
Filename: dxtb-0.1.1-py3-none-any.whl
Download: [link]
Size: 508631
MD5: e4f6baf07de9206f6fafd9632549ac57
SHA256: 1cfbbfc7812903a2cb89849677eb681cf2cad87d4e5351b51e28193ae3c84bab
Uploaded: 2024-10-21 18:46:04 +0000

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METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: dxtb
Version: 0.1.1
Summary: Fully Differentiable Approach to Extended Tight Binding
Author: "Sebastian Ehlert, Marvin Friede, Christian Hölzer"
Home-Page: https://github.com/grimme-lab/dxtb
Project-Url: Documentation, https://github.com/grimme-lab/dxtb
Project-Url: Tracker, https://github.com/grimme-lab/dxtb/issues
Project-Url: Source Code, https://github.com/grimme-lab/dxtb
License: Apache-2.0
Keywords: pytorch,autograd,tight-binding,xtb,computational chemistry,quantum chemistry,machine learning
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Natural Language :: English
Classifier: Operating System :: MacOS
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: POSIX
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: Implementation :: CPython
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Typing :: Typed
Requires-Python: <3.13,>=3.8
Requires-Dist: numpy (<2)
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Requires-Dist: scipy
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Requires-Dist: tad-multicharge
Requires-Dist: tomli
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Requires-Dist: torch (<2.5,>=1.11.0)
Requires-Dist: typing-extensions
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Requires-Dist: pytest-random-order; extra == "tox"
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Provides-Extra: dev
Provides-Extra: libcint
Provides-Extra: pyscf
Provides-Extra: tox
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 9200 characters]

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dxtb-0.1.1.dist-info/entry_points.txt sha256=x53fnl9CxMOda9WZE_sjkz0No_-yzsTqxz6vsK4VCNQ 59
dxtb-0.1.1.dist-info/top_level.txt sha256=g0hcdG4_1vfH_1xO00zd0cn0srg3cbWYPW40sAwVf-M 5
dxtb-0.1.1.dist-info/RECORD — —

top_level.txt

dxtb

entry_points.txt

[console_scripts]
dxtb = dxtb._src.cli:console_entry_point