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aiida-gaussian

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2.2.0 aiida_gaussian-2.2.0-py3-none-any.whl

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Project: aiida-gaussian
Version: 2.2.0
Filename: aiida_gaussian-2.2.0-py3-none-any.whl
Download: [link]
Size: 24373
MD5: 212130765bea5b96a7f72da739134797
SHA256: 7ba08c0412b5b6d1a0a2348984026a9463f0f96d67b6f3c60d093a51ab1bb749
Uploaded: 2024-09-25 09:06:23 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: aiida-gaussian
Version: 2.2.0
Summary: AiiDA plugin for the Gaussian quantum chemistry software.
Author: Kristjan Eimre, Pezhman Zarabadi-Poor, Aliaksandr Yakutovich
Project-Url: Homepage, https://github.com/nanotech-empa/aiida-gaussian
License: MIT
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: Natural Language :: English
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: Framework :: AiiDA
Requires-Python: >=3.7
Requires-Dist: aiida-core (<3.0.0,>=2.0.0)
Requires-Dist: pymatgen (>=2022.1.20)
Requires-Dist: cclib (<=2.0,>=1.8)
Requires-Dist: ase
Requires-Dist: bumpver (==2022.1119); extra == "dev"
Requires-Dist: pre-commit (>=2.21.0); extra == "pre-commit"
Requires-Dist: pgtest (~=1.3.2); extra == "testing"
Requires-Dist: wheel (~=0.31); extra == "testing"
Requires-Dist: coverage; extra == "testing"
Requires-Dist: pytest (~=7.0); extra == "testing"
Requires-Dist: pytest-cov; extra == "testing"
Requires-Dist: pytest-regressions (~=2.2); extra == "testing"
Requires-Dist: coveralls; extra == "testing"
Provides-Extra: dev
Provides-Extra: pre-commit
Provides-Extra: testing
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 2762 characters]

WHEEL

Wheel-Version: 1.0
Generator: setuptools (75.1.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
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aiida_gaussian/version.py sha256=Gez44PUnuy83lIp1qFAUc7rdpHG63nGtCAvLkKWyGek 101
aiida_gaussian/calculations/__init__.py sha256=a7W7bG2CcoNlHiDnIaPcIuEqVBcKY5X2Q6Ho3Vubwrs 201
aiida_gaussian/calculations/cubegen.py sha256=DEalBKimt48Nj94h1b6oYZqRejBLKMxUYqEQ4n7zGl4 5726
aiida_gaussian/calculations/formchk.py sha256=OvNlYO1BWhzozCdqiMT1OsUIEbQGhE-wte8JcHO6lWc 2559
aiida_gaussian/calculations/gaussian.py sha256=oLcgLEB3KeKWLEMBUFDq7wMRuhQxxxRHapaXKFzA0f4 7726
aiida_gaussian/parsers/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
aiida_gaussian/parsers/cubegen.py sha256=veCXxyE8RW1R5GHZelYocRlpYpLLlTSq9oWOZ9tMh9s 4273
aiida_gaussian/parsers/gaussian.py sha256=EeWiOgdG03MxPkyRY9QqaFpmTakFzmHtCpwV92refi0 10570
aiida_gaussian/utils/__init__.py sha256=EemUXgY-MGexcTDaJdz-zLVHerqGHPzM0VCG5aovgs0 18
aiida_gaussian/utils/cube.py sha256=Tgm8IXWA7RmddYsuLImhSlgMcicmVrlY0KpgAVygmkY 7519
aiida_gaussian/workchains/__init__.py sha256=_IxNyBktCkUbf59KaJ11hWw0iqRa3vdSj9HTD1uv5pY 178
aiida_gaussian/workchains/base.py sha256=DoVRHslnSapPkOJCysDGoViOdoigHYOj9-v4j75InFs 5473
aiida_gaussian/workchains/cubes.py sha256=03zggl-OjmK2KGF96RfFN4HP91lziopkFvXU_gz_IZU 10195
tests/__init__.py sha256=hMp7UKelrLs7_oVy2vTIy1caN4UEGfIHEv-9Z8SnN2I 98
tests/conftest.py sha256=8iCMmdJ6Mfq-R98Gcaaq6NVHm_EI7nLlpZI2FhOAuKk 4196
tests/data/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
aiida_gaussian-2.2.0.dist-info/LICENSE sha256=Y2J_KZXm_oPFgO9tX5r1QW34Q1INGOWCSspg_nU-DsA 1072
aiida_gaussian-2.2.0.dist-info/METADATA sha256=tPBcYE0MKu0DxE4egwSbN_AUJvx8lzPBJL8udfw2Lxo 4293
aiida_gaussian-2.2.0.dist-info/WHEEL sha256=GV9aMThwP_4oNCtvEC2ec3qUYutgWeAzklro_0m4WJQ 91
aiida_gaussian-2.2.0.dist-info/entry_points.txt sha256=sfoUthln2BMdHTBUt_eKliyCZOHtVY-i7zFm-vKNMy0 593
aiida_gaussian-2.2.0.dist-info/top_level.txt sha256=XpHQVa2XCkZcG2aUa9uWket_sbUrEciSqAdZleaMkkQ 21
aiida_gaussian-2.2.0.dist-info/RECORD — —

top_level.txt

aiida_gaussian
tests

entry_points.txt

[aiida.calculations]
gaussian = aiida_gaussian.calculations:GaussianCalculation
gaussian.cubegen = aiida_gaussian.calculations:CubegenCalculation
gaussian.formchk = aiida_gaussian.calculations:FormchkCalculation
[aiida.parsers]
gaussian.advanced = aiida_gaussian.parsers.gaussian:GaussianAdvancedParser
gaussian.base = aiida_gaussian.parsers.gaussian:GaussianBaseParser
gaussian.cubegen_base = aiida_gaussian.parsers.cubegen:CubegenBaseParser
[aiida.workflows]
gaussian.base = aiida_gaussian.workchains:GaussianBaseWorkChain
gaussian.cubes = aiida_gaussian.workchains:GaussianCubesWorkChain