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aiida-pyscf

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0.5.1 aiida_pyscf-0.5.1-py3-none-any.whl

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Project: aiida-pyscf
Version: 0.5.1
Filename: aiida_pyscf-0.5.1-py3-none-any.whl
Download: [link]
Size: 24883
MD5: 3facbcc443f726e001f30e2ef79c6485
SHA256: b3134a900f0736943f5ea4d86abbac78e4c320ff5f70794fd7730368e92cc2c9
Uploaded: 2024-01-03 17:20:39 +0000

dist-info

METADATA · WHEEL · RECORD · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: aiida-pyscf
Version: 0.5.1
Summary: AiiDA plugin for the Python-based Simulations of Chemistry Framework (PySCF).
Author-Email: "Sebastiaan P. Huber" <mail[at]sphuber.net>, Adam Grofe <v-adamgrofe[at]microsoft.com>
Project-Url: Source, https://github.com/microsoft/aiida-pyscf
Keywords: aiida,workflows,pyscf
Classifier: Development Status :: 3 - Alpha
Classifier: Framework :: AiiDA
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Topic :: Scientific/Engineering
Requires-Python: >=3.9
Requires-Dist: aiida-core[atomic_tools] (~=2.5)
Requires-Dist: aiida-shell (>=0.5.3)
Requires-Dist: dill
Requires-Dist: numpy
Requires-Dist: pint
Requires-Dist: pyscf[geomopt] (<2.4,~=2.2)
Requires-Dist: mypy (==1.8.0); extra == "pre-commit"
Requires-Dist: pre-commit (~=2.17); extra == "pre-commit"
Requires-Dist: packaging; extra == "tests"
Requires-Dist: pgtest (>=1.3.1,~=1.3); extra == "tests"
Requires-Dist: pytest (~=7.2); extra == "tests"
Requires-Dist: pytest-regressions; extra == "tests"
Provides-Extra: pre-commit
Provides-Extra: tests
Description-Content-Type: text/markdown
[Description omitted; length: 20359 characters]

WHEEL

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

RECORD

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aiida_pyscf/calculations/templates/fcidump.py.j2 sha256=C0Dv5X4wv3nbpnaR9-eqwwWBLJ9xukT5EPV49QemuaY 592
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aiida_pyscf/parsers/base.py sha256=FoMqKP4g6h_OPN0r6IGuhg2qqAaDZ58o88m_CSnyokY 9179
aiida_pyscf/workflows/__init__.py sha256=Gk2STBu17Q3C4eFOTDoYyzu6FBOVGupP4uFKKH44pIM 71
aiida_pyscf/workflows/base.py sha256=Kyo2_R1mDKZ2IydAxpkgNsrQyoI-2mxWRzpuaqEwr64 6397
aiida_pyscf-0.5.1.dist-info/entry_points.txt sha256=BAYExNKW9cfjSeSbXBV93lhwD-r9iXEdSBrUNfvl_7w 221
aiida_pyscf-0.5.1.dist-info/LICENSE.txt sha256=ws_MuBL-SCEBqPBFl9_FqZkaaydIJmxHrJG2parhU4M 1141
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aiida_pyscf-0.5.1.dist-info/RECORD — —

entry_points.txt

[aiida.calculations]
pyscf.base = aiida_pyscf.calculations.base:PyscfCalculation
[aiida.parsers]
pyscf.base = aiida_pyscf.parsers.base:PyscfParser
[aiida.workflows]
pyscf.base = aiida_pyscf.workflows.base:PyscfBaseWorkChain