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atomdriver-qc

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0.1.3 atomdriver_qc-0.1.3-py3-none-any.whl

Wheel Details

Project: atomdriver-qc
Version: 0.1.3
Filename: atomdriver_qc-0.1.3-py3-none-any.whl
Download: [link]
Size: 38756
MD5: 121c179d477784d67e260a6c45907c18
SHA256: 4875cda3f8a9db1a989eed1092fb4f6262fe58fb483dccace84663c9eb8b5b8c
Uploaded: 2024-09-18 18:07:04 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.1
Name: atomdriver-qc
Version: 0.1.3
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://john-herbert-group.gitlab.io
Project-Url: Source, https://gitlab.com/john-herbert-group/atomdriver
Project-Url: Issues, https://gitlab.com/john-herbert-group/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 (>=0.1.0)
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: build; extra == "build"
Requires-Dist: twine; extra == "build"
Requires-Dist: esbonio; extra == "dev"
Requires-Dist: licenseheaders; extra == "dev"
Requires-Dist: ruff; extra == "dev"
Requires-Dist: unittest-xml-reporting; extra == "dev"
Requires-Dist: sphinx; extra == "docs"
Requires-Dist: sphinx-autodoc-typehints; extra == "docs"
Requires-Dist: sphinxcontrib-katex; extra == "docs"
Requires-Dist: furo; extra == "docs"
Provides-Extra: build
Provides-Extra: dev
Provides-Extra: docs
Description-Content-Type: text/markdown
[Description omitted; length: 3328 characters]

WHEEL

Wheel-Version: 1.0
Generator: setuptools (75.1.0)
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=jm9boLwzMMs8ybBaQHRhm93JytSMdIPukZO0kCoggSA 14372
atomdriver/accessors.py sha256=sgNYm7_dHKYFbHqVUg4a7G_Kj560dcIEfDWYj6qVOjk 13185
atomdriver/context.py sha256=Mi9OMlEr8RV1j45GNnuqR5h-q5TsbHglnSZUKIdN1Mg 2375
atomdriver/exceptions.py sha256=xUtR_pEbeRHmhn9Xa1GyaeofCc51l2Ly9wswfwDpH18 1045
atomdriver/project.py sha256=vHPHPS6oYFA42tm0hKpLLiVnsS7uyv3Pf9EaorFmdqI 2309
atomdriver/properties.py sha256=ZON0nTuOTyB4CDTL48XY6b0zXE8OD5i4r_H5VRlcJII 5880
atomdriver/registry.yaml sha256=urjjSQzJkXSMVz1RrEK6OzJYBM8K0N4BW1ha3n2I4ug 629
atomdriver/templating.py sha256=ZuCIMm5G0A_n8HXzJhKOhVMPt6eckqqwdqJqlMb8pwE 2225
atomdriver/util.py sha256=32KIMoG3WM_78QDVNmk15T3B3KIVeMZqS6MR_mTH3L0 836
atomdriver/drivers/__init__.py sha256=4qdBcJ2kh8Oluy4GheMrbfsJB0XmCTYgB1zuTU0sEA8 86
atomdriver/drivers/cp2k.py sha256=1rKaPzgiYj_RD869X1iY_xz-P7dXtSepDnp6coF7QHM 20998
atomdriver/drivers/gamess.py sha256=hSPTIXDqsm9EqqpCeZpZYsFujKcqwyuEvzCLhqCtFNU 5177
atomdriver/drivers/libxtb.py sha256=CjrAysiT4LAnjH0QmnLCLtZdKfIG1nYAYC11BLNrxMk 5380
atomdriver/drivers/mopac.py sha256=jlCcac_Y3P51N6_Hl2x0XbIQSHzR_gWS5pt5fNOZjGM 1519
atomdriver/drivers/nwchem.py sha256=T1cgIM6FsTyoBgcP1bhoyVdP_guj5nyic5rre69vQu0 1655
atomdriver/drivers/orca.py sha256=3oNz5WhLL8NdBss7PfS0JebFKsHIfPmKkj3Lw8PMPM4 2500
atomdriver/drivers/pyscf.py sha256=h1Es8PCGw-E34JT0dgvSiBRypine0kBgzKsCMY0v408 8444
atomdriver/drivers/qchem.py sha256=A4wI8fNXqwCWyb2Ch37DlcR5mHx-HI-A9cVDjFnDeE0 11536
atomdriver/drivers/xtb.py sha256=-1AR6XbPKB9lKbC6VHNFEfUMVStTtQ1MWtYnpYQVZC0 2505
atomdriver/drivers/xtbcommon.py sha256=VW_a735Po8sSTQiyXmxUmWNmErkZ-ngwKZDcLp_sknc 226
atomdriver/drivers/xyz.py sha256=CZAXZqtWTKCF-w1KwBPeeG0QNuRv8eOudvQxGypjK7c 1210
atomdriver_qc-0.1.3.dist-info/METADATA sha256=Y21CUFoo-gW6NoR6T272B6W8KKpE_JK4rX5NX0iK5RI 4971
atomdriver_qc-0.1.3.dist-info/WHEEL sha256=GV9aMThwP_4oNCtvEC2ec3qUYutgWeAzklro_0m4WJQ 91
atomdriver_qc-0.1.3.dist-info/top_level.txt sha256=Kgp80Y7j5KX298UJcehYeL2QoviO1zPCNppE818Q6ns 11
atomdriver_qc-0.1.3.dist-info/RECORD — —

top_level.txt

atomdriver