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atomdriver-qc

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0.1.4 atomdriver_qc-0.1.4-py3-none-any.whl

Wheel Details

Project: atomdriver-qc
Version: 0.1.4
Filename: atomdriver_qc-0.1.4-py3-none-any.whl
Download: [link]
Size: 39713
MD5: 4ce412a3f2143eff156446049331aa95
SHA256: 4c6c2bbb3ac212c47a4a9fa8f0a334b2429e820864dfe776aebbdca170997d14
Uploaded: 2025-03-14 19:22:28 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.2
Name: atomdriver-qc
Version: 0.1.4
Summary: An standardized interface to QM Codes
Author: Jonah Higley, Sharique Ahmed
Author-Email: Dustin Broderick <broderick.62[at]osu.edu>, Paige Bowling <bowling.181[at]osu.edu>
Project-Url: Homepage, https://fragment-qc.gitlab.io
Project-Url: Source, https://gitlab.com/fragment-qc/atomdriver
Project-Url: Issues, https://gitlab.com/fragment-qc/atomdriver/-/issues
License: Apache
Keywords: ab initio,chemistry
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Development Status :: 3 - Alpha
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.10
Requires-Dist: conformer-qc (>=0.1.4)
Requires-Dist: numpy (>=1.21)
Requires-Dist: scipy (>=1.7)
Requires-Dist: peewee (<4.0,>=3.16)
Requires-Dist: pydantic (<3.0,>=2.7)
Requires-Dist: networkx (<4.0,>=3.1)
Requires-Dist: lru-dict (>=1.3)
Requires-Dist: psutil
Requires-Dist: ray
Requires-Dist: sphinx; extra == "docs"
Requires-Dist: sphinx-autodoc-typehints; extra == "docs"
Requires-Dist: sphinxcontrib-katex; extra == "docs"
Requires-Dist: furo; extra == "docs"
Requires-Dist: pytest; extra == "test"
Requires-Dist: licenseheaders; extra == "test"
Requires-Dist: ruff; extra == "test"
Requires-Dist: esbonio; extra == "dev"
Requires-Dist: licenseheaders; extra == "dev"
Requires-Dist: ruff; extra == "dev"
Requires-Dist: build; extra == "build"
Requires-Dist: twine; extra == "build"
Provides-Extra: docs
Provides-Extra: test
Provides-Extra: dev
Provides-Extra: build
Description-Content-Type: text/markdown
[Description omitted; length: 2993 characters]

WHEEL

Wheel-Version: 1.0
Generator: setuptools (76.0.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
atomdriver/__init__.py sha256=572gnEpZzfRKwW3FR_q9f9iANKJ_Yj60WIQHJPWCBUg 273
atomdriver/abstract_driver.py sha256=z-hZf3e3DXybJqFyqmWf5OcbQHGH9zOAlEzV06qNjVA 22285
atomdriver/accessors.py sha256=hxdYgn_bpiUURtqIr_YVzgHyQAPYjbjbr02tyjoSVXk 13185
atomdriver/context.py sha256=FlrDdDsGZxk8psBz4-9N37a8YHsP-WWfUD4sHoMkFkQ 2519
atomdriver/exceptions.py sha256=xUtR_pEbeRHmhn9Xa1GyaeofCc51l2Ly9wswfwDpH18 1045
atomdriver/project.py sha256=_9-eNrdfQPzARlwmO2pY-26nMhR-nk3iGrvP1eB57Uc 2257
atomdriver/properties.py sha256=ZON0nTuOTyB4CDTL48XY6b0zXE8OD5i4r_H5VRlcJII 5880
atomdriver/registry.yaml sha256=O8omFLG7xt7j5QCLz3qn2OozRXLtXMoQHeeVDncDDbQ 590
atomdriver/util.py sha256=32KIMoG3WM_78QDVNmk15T3B3KIVeMZqS6MR_mTH3L0 836
atomdriver/drivers/__init__.py sha256=4qdBcJ2kh8Oluy4GheMrbfsJB0XmCTYgB1zuTU0sEA8 86
atomdriver/drivers/cp2k.py sha256=7_24W2NidDZLr8CirdJVWmN1VSpF8jiugW-6llKtyWc 17940
atomdriver/drivers/gamess.py sha256=rFecLrtOPt1YY9zH0USorxKhXsnbgZvqeAgHx-ctyJU 5137
atomdriver/drivers/libxtb.py sha256=CjrAysiT4LAnjH0QmnLCLtZdKfIG1nYAYC11BLNrxMk 5380
atomdriver/drivers/mopac.py sha256=Q7yJ4mLTnfqAu_2aENsORX0AUOTit337s5LX7vwFwIQ 1845
atomdriver/drivers/nwchem.py sha256=U4Ag0q2R2b06YWMgzQCYhgrPHSsy2iywBxpSDeBp2nk 1621
atomdriver/drivers/orca.py sha256=czeT-y1yqHxb1gHoZoC4Eqz-Z6bQmW8W1r7wD4CIthY 2484
atomdriver/drivers/pyscf.py sha256=DF6v8E1mX956xEnpAQp9w0yKkAIFZzu7RC5QO2XL5fs 8517
atomdriver/drivers/qchem.py sha256=JAjbhaSe7gfzXlTIW_EGkQS-wDUr72xFLJJmcLxe00s 15684
atomdriver/drivers/xtb.py sha256=j-blwl6bxduYut589tYnUJ2nsLu2s9Eek7vsAiEe07g 2416
atomdriver/drivers/xtbcommon.py sha256=VW_a735Po8sSTQiyXmxUmWNmErkZ-ngwKZDcLp_sknc 226
atomdriver_qc-0.1.4.dist-info/METADATA sha256=z6u-SWfHnktkb4sIG-n-gaYAElMaul7sxHDMhpfXp4I 4688
atomdriver_qc-0.1.4.dist-info/WHEEL sha256=52BFRY2Up02UkjOa29eZOS2VxUrpPORXg1pkohGGUS8 91
atomdriver_qc-0.1.4.dist-info/top_level.txt sha256=Kgp80Y7j5KX298UJcehYeL2QoviO1zPCNppE818Q6ns 11
atomdriver_qc-0.1.4.dist-info/RECORD — —

top_level.txt

atomdriver