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0.7.4 aiida_aimall-0.7.4-py3-none-any.whl

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Project: aiida-aimall
Version: 0.7.4
Filename: aiida_aimall-0.7.4-py3-none-any.whl
Download: [link]
Size: 27729
MD5: c988b43a12aa797de2caa24717bdabe3
SHA256: 7ec9c956498868db0887f03ec46f10b088914b41eb43ac7f7a457ab83b5d5893
Uploaded: 2024-06-26 19:43:47 +0000

dist-info

METADATA · WHEEL · RECORD · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: aiida-aimall
Version: 0.7.4
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: aiida-dataframe
Requires-Dist: multiprocess
Requires-Dist: subproptools
Requires-Dist: group_decomposition
Requires-Dist: pymatgen
Requires-Dist: aiida-core; extra == "docs"
Requires-Dist: pandas (<2.2); extra == "docs"
Requires-Dist: sphinx; extra == "docs"
Requires-Dist: sphinxcontrib-contentui; extra == "docs"
Requires-Dist: sphinxcontrib-details-directive; extra == "docs"
Requires-Dist: furo; extra == "docs"
Requires-Dist: markupsafe (<2.1); extra == "docs"
Requires-Dist: numpy; extra == "docs"
Requires-Dist: aiida-submission-controller; extra == "docs"
Requires-Dist: pydantic; extra == "docs"
Requires-Dist: ase; extra == "docs"
Requires-Dist: sphinx-rtd-theme; extra == "docs"
Requires-Dist: cclib; extra == "docs"
Requires-Dist: aiida-dataframe; extra == "docs"
Requires-Dist: multiprocess; extra == "docs"
Requires-Dist: subproptools; extra == "docs"
Requires-Dist: group_decomposition; 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: pandas (<2.2); extra == "testing"
Requires-Dist: wheel (~=0.31); extra == "testing"
Requires-Dist: coverage; 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: numpy; extra == "testing"
Requires-Dist: aiida-submission-controller; extra == "testing"
Requires-Dist: pydantic; extra == "testing"
Requires-Dist: ase; extra == "testing"
Requires-Dist: sphinx-rtd-theme; extra == "testing"
Requires-Dist: cclib; extra == "testing"
Requires-Dist: aiida-dataframe; extra == "testing"
Requires-Dist: multiprocess; extra == "testing"
Requires-Dist: subproptools; extra == "testing"
Requires-Dist: pymatgen; 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: 9731 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=tUuojc2rrdmkLcu7JROFJ7EK4wbSSLIvp8naAfj4b-o 85
aiida_aimall/calculations.py sha256=hyAKiWkFdjeEqO5Q4ct3KKJ-ro2z9tbp7JiGV89hHhc 15432
aiida_aimall/controllers.py sha256=P3pyVh6WlwXa8Fv_W-_xBsQebRkWMMevrzCfUmsyrVk 20332
aiida_aimall/parsers.py sha256=yV-So6qzoiSutJ97CmTLkptQqha6VjlHbIDRN0qq8SE 16151
aiida_aimall/workchains.py sha256=J4JIpXgiB2W7-Sj3aNPhNGcPabxOFKICDqSn3s3sQqI 30268
aiida_aimall/data/__init__.py sha256=dZ2oxUrHQEjry8ySFUni2GzRX71U_iSfIuXzeOW70Hw 3431
aiida_aimall-0.7.4.dist-info/entry_points.txt sha256=JkTS7MlxhenlUybqKjiJN7McCy2YGD78cyJwivebxng 587
aiida_aimall-0.7.4.dist-info/LICENSE sha256=KMSAw1MxTSGUtV_m46hBbiqoUIw1o3gBFOPZFRpYFOw 1081
aiida_aimall-0.7.4.dist-info/WHEEL sha256=EZbGkh7Ie4PoZfRQ8I0ZuP9VklN_TvcZ6DSE5Uar4z4 81
aiida_aimall-0.7.4.dist-info/METADATA sha256=N_eFXs2aYFe__pK1eeBDAn05jDm7HeKo3eV0dNYX3qM 12757
aiida_aimall-0.7.4.dist-info/RECORD — —

entry_points.txt

[aiida.calculations]
aimall.aimqb = aiida_aimall.calculations:AimqbCalculation
aimall.gaussianwfx = aiida_aimall.calculations:GaussianWFXCalculation
[aiida.data]
aimall.aimqb = aiida_aimall.data:AimqbParameters
[aiida.parsers]
aimall.base = aiida_aimall.parsers:AimqbBaseParser
aimall.gaussianwfx = aiida_aimall.parsers:GaussianWFXParser
aimall.group = aiida_aimall.parsers:AimqbGroupParser
[aiida.workflows]
aimall.aimreor = aiida_aimall.workchains:AIMAllReor
aimall.smitog16 = aiida_aimall.workchains:SmilesToGaussianWorkchain
aimall.subparam = aiida_aimall.workchains:SubstituentParameterWorkChain