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aiida-amber

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0.1.0 aiida_amber-0.1.0-py3-none-any.whl

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Project: aiida-amber
Version: 0.1.0
Filename: aiida_amber-0.1.0-py3-none-any.whl
Download: [link]
Size: 13442
MD5: 19f6f9f50f458d3cf1c50b967a29c522
SHA256: 4015a1139b1675cb41aaac68e4dea97d1e5e2826840097f94f24de20ebd186b0
Uploaded: 2024-05-20 19:43:24 +0000

dist-info

METADATA · WHEEL · RECORD · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: aiida-amber
Version: 0.1.0
Summary: AiiDA plugin that wraps amber molecular dynamics executables
Author-Email: Jas Kalayan <jas.kalayan[at]stfc.ac.uk>
Project-Url: Source, https://github.com/PSDI-UK/aiida-amber
Keywords: aiida,plugin,amber,aiida-amber
Classifier: Programming Language :: Python
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: >=3.8
Requires-Dist: aiida-core (<3,>=2.4.0)
Requires-Dist: voluptuous
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: pre-commit (~=3.3); extra == "pre-commit"
Requires-Dist: pylint (~=2.17); extra == "pre-commit"
Requires-Dist: pgtest (~=1.3); extra == "testing"
Requires-Dist: wheel (~=0.40); extra == "testing"
Requires-Dist: coverage[toml]; extra == "testing"
Requires-Dist: pytest (~=7.3); extra == "testing"
Requires-Dist: pytest-cov (~=4.0); extra == "testing"
Requires-Dist: pytest-sugar (~=0.9); extra == "testing"
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: testing
Description-Content-Type: text/markdown
[Description omitted; length: 6063 characters]

WHEEL

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

RECORD

Path Digest Size
aiida_amber/__init__.py sha256=lBG88ZLADO5ZGE_pPa1ssZuZcLkjH8BVkXIg7MQ5_Y4 105
aiida_amber/helpers.py sha256=VVzqSI41xAHspwEoJeecalUN_vZ1TSpK-ssNpWYApqc 2787
aiida_amber/calculations/sander.py sha256=qd7eCaxdkJBlxUGuTpdpNmCzR1XeSUGuoTYoB-Ts3gU 7893
aiida_amber/cli/sander.py sha256=Z0sGAo1GRoxNkZKbWg0JNPKhaHZ6IoIkSayqSpYhsIU 6845
aiida_amber/data/sander.py sha256=dSn-z9HJtTdxL-FY2rh44sq97dMQOBEUtUUd80YgJCA 4269
aiida_amber/parsers/sander.py sha256=jeij2-AQxDbulLEN-RZ0OhBBaz69YS-m1gg-7VMMaic 3041
aiida_amber-0.1.0.dist-info/entry_points.txt sha256=HnY_ZN4v_QRvJ-s-qrGzFQgpRKfmeUuLg5oyJemsHMw 282
aiida_amber-0.1.0.dist-info/LICENSE sha256=ySzj7TTVL7rIu0uG-lKPd52QGRHBReAgYjjEHQ4Ktdc 1069
aiida_amber-0.1.0.dist-info/WHEEL sha256=EZbGkh7Ie4PoZfRQ8I0ZuP9VklN_TvcZ6DSE5Uar4z4 81
aiida_amber-0.1.0.dist-info/METADATA sha256=qzhEWmYKps-lj7A1jaX9jqPhTHi9aZ7tpevs9I2CaHI 7453
aiida_amber-0.1.0.dist-info/RECORD — —

entry_points.txt

[aiida.calculations]
amber.sander = aiida_amber.calculations.sander:SanderCalculation
[aiida.data]
amber.sander = aiida_amber.data.sander:SanderParameters
[aiida.parsers]
amber.sander = aiida_amber.parsers.sander:SanderParser
[console_scripts]
aiida_sander = aiida_amber.cli.sander:cli