aiida-gaussian

View on PyPIReverse Dependencies (1)

1.0.0 aiida_gaussian-1.0.0-py3-none-any.whl

Wheel Details

Project: aiida-gaussian
Version: 1.0.0
Filename: aiida_gaussian-1.0.0-py3-none-any.whl
Download: [link]
Size: 19823
MD5: 0be9d229e8cd0606d8f966defdd93b76
SHA256: c5398478140964268f438ad9cb6e00ea5db8142e2692afdbe2bfae645ecb2702
Uploaded: 2020-12-01 21:05:48 +0000

dist-info

METADATA

Metadata-Version: 2.1
Name: aiida-gaussian
Version: 1.0.0
Summary: AiiDA plugin for the Gaussian quantum chemistry software
Author: Kristjan Eimre, Pezhman Zarabadi-Poor
Author-Email: kristjaneimre[at]gmail.com
Home-Page: https://github.com/nanotech-empa/aiida-gaussian
License: MIT
Classifier: Programming Language :: Python
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Framework :: AiiDA
Requires-Dist: aiida-core (<2.0.0,>=1.0.0)
Requires-Dist: pymatgen (>=2020.4)
Requires-Dist: cclib (>=1.6.1)
Requires-Dist: ase
Requires-Dist: astroid (>=2.2.5); extra == "pre-commit"
Requires-Dist: pre-commit (>=2.7.1); extra == "pre-commit"
Requires-Dist: pylint (>=2.5.1); 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 (~=6.1); extra == "testing"
Requires-Dist: pytest-cov; extra == "testing"
Requires-Dist: coveralls; extra == "testing"
Provides-Extra: pre-commit
Provides-Extra: testing
Description-Content-Type: text/markdown
[Description omitted; length: 2034 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.35.1)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
aiida_gaussian/__init__.py sha256=kxHnhqV6Bchmm76ht5GWX4TSf2Y7m4BFVPErfVMKVv0 168
aiida_gaussian/calculations/__init__.py sha256=5N3DtG8WtHTOEe4Ar8jnRwFLjrIidnsbdgPU4kwJn90 186
aiida_gaussian/calculations/cubegen.py sha256=Ov8cFHE9aMCD1lzmYuTkkZguu9Yw1SUGpYLrNREAl5g 5488
aiida_gaussian/calculations/formchk.py sha256=BALqTK3HRK4MPl4bEZKBiRfXHNAzdl5skzQ1u-Eu0-A 2339
aiida_gaussian/calculations/gaussian.py sha256=05neTwrihnmRLQz9nxazOLA_qcwhuF0qNo8qMzONdYk 7363
aiida_gaussian/parsers/__init__.py sha256=v3x_9c_5fQ8GOM5b94pCPiCwVKYEAfz91KubEbCapdM 144
aiida_gaussian/parsers/cubegen.py sha256=M9LeCKr1ndq5O0XSRKuYFbKDvV1ZKWXpQYVkvDflbSE 1661
aiida_gaussian/parsers/gaussian.py sha256=Kk-PYNveZLal8Rzwwuyz66ISlJcmhQ_X8wpjlwwlzVs 3128
aiida_gaussian/tests/__init__.py sha256=ITGhSTcdBqyybekxgOyFmyN54Y1NAi5z_2yvJHNhWtE 174
aiida_gaussian/tests/test_gaussian.py sha256=7d_eMfHUWvm___MKHCY-_aXNT6-KId9qTZErxcK6kP0 2491
aiida_gaussian/tests/data/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
aiida_gaussian/tests/data/ch4.xyz sha256=ily-HY_Yih4c-a8AF7MZkL1FbX3DPgBlHztm6vFdgzE 248
aiida_gaussian/tests/data/gaussian_test.inp sha256=K7BWShkJEK3Tmv_kJQ6Zi2A4tCoPI-EzP1TBOYvqWqE 291
aiida_gaussian/utils/__init__.py sha256=TXlBY9IQEp_eVlL4Y719yKYxSIg9drPLcCxumo7e54Y 58
aiida_gaussian/utils/cube.py sha256=woSkt5D0JBzkuIJ1xHvO3lwIx0ozXxN88CJ2S4pRVFw 7388
aiida_gaussian/workchains/__init__.py sha256=FInTT2WnWj4IdcJIJtiGhXiG1nzPKnGdYHsackUWgEc 138
aiida_gaussian/workchains/base.py sha256=dYDDX8ILifIt231OeMSQ60Na_Vlc6fUx5_BwGJZrP0o 1578
aiida_gaussian/workchains/cubes.py sha256=4XrWLnyuhOMw8Xrc4kzofkh_j2Dhe768Y6M1b6Y12VE 6629
aiida_gaussian-1.0.0.dist-info/LICENSE sha256=Y2J_KZXm_oPFgO9tX5r1QW34Q1INGOWCSspg_nU-DsA 1072
aiida_gaussian-1.0.0.dist-info/METADATA sha256=776x-sdfAVbNn8OoDh3jSp2P54BNgRVvY3hhjluiP40 3233
aiida_gaussian-1.0.0.dist-info/WHEEL sha256=EVRjI69F5qVjm_YgqcTXPnTAv3BfSUr0WVAHuSP3Xoo 92
aiida_gaussian-1.0.0.dist-info/entry_points.txt sha256=Hqb9vaNyKvy-rHcjidCkdcfR8ZtlwU3FMNzRGJtgHt8 507
aiida_gaussian-1.0.0.dist-info/top_level.txt sha256=EPV6jrT5o6ALFuFllUiHI73ukcAMZ92RSqpjCmLNhnU 15
aiida_gaussian-1.0.0.dist-info/RECORD

top_level.txt

aiida_gaussian

entry_points.txt

gaussian = aiida_gaussian.calculations:GaussianCalculation
gaussian.cubegen = aiida_gaussian.calculations:CubegenCalculation
gaussian.formchk = aiida_gaussian.calculations:FormchkCalculation
cubegen_base_parser = aiida_gaussian.parsers:CubegenBaseParser
gaussian_base_parser = aiida_gaussian.parsers:GaussianBaseParser
gaussian.base = aiida_gaussian.workchains:GaussianBaseWorkChain
gaussian.cubes = aiida_gaussian.workchains:GaussianCubesWorkChain