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1.0.1 aiida_aimall-1.0.1-py3-none-any.whl

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Project: aiida-aimall
Version: 1.0.1
Filename: aiida_aimall-1.0.1-py3-none-any.whl
Download: [link]
Size: 32017
MD5: 2084beab8fbdd6a99d342ee9e870f894
SHA256: ac2b57296668e130c94341e5a527751c61840105db80387d402693a856b2ef80
Uploaded: 2024-09-12 13:17:20 +0000

dist-info

METADATA · WHEEL · RECORD · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: aiida-aimall
Version: 1.0.1
Summary: A plugin to interface AIMAll with AiiDA
Author-Email: Kevin Lefrancois-Gagnon <kgagnon[at]lakeheadu.ca>
Project-Url: Documentation, https://aiida-aimall.readthedocs.io
Project-Url: Home, https://aiida-aimall.readthedocs.io
Project-Url: Source, https://github.com/kmlefran/aiida-aimall
Keywords: aiida,plugin
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Development Status :: 3 - Alpha
Classifier: Framework :: AiiDA
Requires-Python: >=3.10
Requires-Dist: aiida-core (<3,>=2.0)
Requires-Dist: pandas (<2.2)
Requires-Dist: voluptuous
Requires-Dist: aiida-submission-controller
Requires-Dist: pydantic
Requires-Dist: ase
Requires-Dist: cclib
Requires-Dist: multiprocess
Requires-Dist: subproptools
Requires-Dist: aiida-gaussian
Requires-Dist: pymatgen
Requires-Dist: aiida-shell
Requires-Dist: qc-iodata
Requires-Dist: numpy
Requires-Dist: sphinx; extra == "docs"
Requires-Dist: sphinxcontrib-contentui; extra == "docs"
Requires-Dist: sphinxcontrib-details-directive; extra == "docs"
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Requires-Dist: sphinx-design (~=0.4.1); extra == "docs"
Requires-Dist: sphinx-click (~=4.4.0); extra == "docs"
Requires-Dist: myst-parser (~=1.0.0); extra == "docs"
Requires-Dist: sphinx-book-theme (~=1.0.1); extra == "docs"
Requires-Dist: sphinxcontrib-details-directive (~=0.1.0); extra == "docs"
Requires-Dist: nbsphinx; extra == "docs"
Requires-Dist: sphinx-gallery; extra == "docs"
Requires-Dist: ipykernel; extra == "docs"
Requires-Dist: pre-commit (~=2.2); extra == "pre-commit"
Requires-Dist: pylint; extra == "pre-commit"
Requires-Dist: pgtest (~=1.3.1); extra == "testing"
Requires-Dist: pytest (~=6.0); extra == "testing"
Requires-Dist: pytest-cov; extra == "testing"
Requires-Dist: pytest-regressions (~=2.3); extra == "testing"
Requires-Dist: coveralls; extra == "testing"
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: testing
Description-Content-Type: text/markdown
[Description omitted; length: 9280 characters]

WHEEL

Wheel-Version: 1.0
Generator: flit 3.9.0
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
aiida_aimall/__init__.py sha256=Y2IFdR9c5vu6Nb3MXcAxvBZi7kSd1FES7QyLPtUocUw 61
aiida_aimall/calculations.py sha256=sim6arNuzooG2RokhiQ84sc80c2OPXv-uH77l97S7lY 5475
aiida_aimall/controllers.py sha256=S6PlIrXViP1cKdyucpu9rXqUpI8vc2p6wfBzjZSi4iA 16828
aiida_aimall/data.py sha256=6hhnaxmvJovjlWknO3COhLWX1Ybe7ASkvK1_6AQkRhk 3601
aiida_aimall/parsers.py sha256=2jwmec_lo7B4lqdkTvAgpJ8Pnh6QacmUH8tWdY-syBA 10442
aiida_aimall/workchains/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
aiida_aimall/workchains/calcfunctions.py sha256=VqqAFnTdmqLbYH_p6oh8IGy9hnSR7FklkVznqhxi9LU 14096
aiida_aimall/workchains/input.py sha256=mmdm7_65ity-1id_VYpBBpCa65npisY90Fin4G9WeJ0 4657
aiida_aimall/workchains/param_parts.py sha256=cJCAOo9YE7sM5z8rHLC9I3U0sKCHFQvPUyD6nBjH188 11063
aiida_aimall/workchains/qc_programs.py sha256=g2MYxu3zj9JeBqc-HPjHVpMv-nkZ0VxDhs5eWmJmG5U 17270
aiida_aimall/workchains/subparam.py sha256=sMHOgqfADHrvriQUHqcLEydumpwdx3J6M5ZlgmYa3ng 12817
aiida_aimall-1.0.1.dist-info/entry_points.txt sha256=Zw5OaWYSMfFnr4mu6El0elk9nKxfMTTad_BE9IOvc6M 728
aiida_aimall-1.0.1.dist-info/LICENSE sha256=KMSAw1MxTSGUtV_m46hBbiqoUIw1o3gBFOPZFRpYFOw 1081
aiida_aimall-1.0.1.dist-info/WHEEL sha256=EZbGkh7Ie4PoZfRQ8I0ZuP9VklN_TvcZ6DSE5Uar4z4 81
aiida_aimall-1.0.1.dist-info/METADATA sha256=o9uXOcJ5E_lGaYz0wz7j0q-NST2OLtNKlmn5wmVBxW8 11621
aiida_aimall-1.0.1.dist-info/RECORD — —

entry_points.txt

[aiida.calculations]
aimall.aimqb = aiida_aimall.calculations:AimqbCalculation
[aiida.data]
aimall.aimqb = aiida_aimall.data:AimqbParameters
[aiida.parsers]
aimall.base = aiida_aimall.parsers:AimqbBaseParser
aimall.group = aiida_aimall.parsers:AimqbGroupParser
[aiida.workflows]
aimall.aimreor = aiida_aimall.workchains.param_parts:AIMAllReorWorkChain
aimall.gausstoaim = aiida_aimall.workchains.qc_programs:GaussianToAIMWorkChain
aimall.qmtoaim = aiida_aimall.workchains.qc_programs:QMToAIMWorkChain
aimall.smitogauss = aiida_aimall.workchains.param_parts:SmilesToGaussianWorkChain
aimall.subparam = aiida_aimall.workchains.subparam:SubstituentParameterWorkChain
aimall.wfxtoaim = aiida_aimall.workchains.qc_programs:GenerateWFXToAIMWorkChain