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aiida-mlip

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0.1.0b1 aiida_mlip-0.1.0b1-py3-none-any.whl

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Project: aiida-mlip
Version: 0.1.0b1
Filename: aiida_mlip-0.1.0b1-py3-none-any.whl
Download: [link]
Size: 23873
MD5: 24349049f8550eed52f0c6b867eb5fba
SHA256: efae7dc17845fe830c035db5701c33db56cf4016c13964c4e7fa2234ac8188a2
Uploaded: 2024-05-02 17:22:07 +0000

dist-info

METADATA · WHEEL · RECORD · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: aiida-mlip
Version: 0.1.0b1
Summary: machine learning interatomic potentials aiida plugin
Author: Federica Zanca
Home-Page: https://github.com/stfc/aiida-mlip/
Project-Url: Documentation, https://stfc.github.io/aiida-mlip/
Project-Url: Repository, https://github.com/stfc/aiida-mlip/
Project-Url: Source, https://github.com/aiidateam/aiida-mlip
Keywords: aiida,plugin
Classifier: Development Status :: 3 - Alpha
Classifier: Framework :: AiiDA
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.9,<4.0
Requires-Dist: aiida-core (<3.0,>=2.5)
Requires-Dist: ase (<4.0.0,>=3.22.1)
Requires-Dist: voluptuous (<0.15,>=0.14)
Description-Content-Type: text/markdown
[Description omitted; length: 8038 characters]

WHEEL

Wheel-Version: 1.0
Generator: poetry-core 1.9.0
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

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aiida_mlip/calculations/__init__.py sha256=gj4aPLHRMlueABpMvkhkWHBccywbl5bbw8buRPe5DUc 34
aiida_mlip/calculations/base.py sha256=FaUkxzFGXILNSNZ7AUtvkPT627HJsN_eJjmWBAibtGs 9272
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aiida_mlip/calculations/md.py sha256=mGeODssRoVl2mDY65FwbUPE1ZmghcKF6vCXtzDLbtmI 4409
aiida_mlip/calculations/singlepoint.py sha256=pjiwLlibQPHyB0enVIgS0Xgpnp2_rF64JjgL6LECebw 3496
aiida_mlip/data/__init__.py sha256=RchErlhJdNBZgDE3I12FgV9i2sQgCYuYJlfdHRSGTac 43
aiida_mlip/data/config.py sha256=9aDwLiHS79IEAWORvlSzw8qBpvAidUW8ougHVrPqJYI 4349
aiida_mlip/data/model.py sha256=y2eLa0Rh3EOF3W6bsBoQx4hWMzXViAb2Vfnal0W0cAs 8231
aiida_mlip/helpers/__init__.py sha256=0I0Ejabk42tyRXL7_jfQxETOPs9nzyqzSDNBdoj27HE 40
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aiida_mlip/parsers/md_parser.py sha256=WmfT3u7SLe2-oeY8DO7ClEN8mam0v_dkc_FF_eiw72g 3719
aiida_mlip/parsers/opt_parser.py sha256=9_rJp7bDiP1AmF-VnJyoWSCWBQ0cXmQDz-FTPkna1ds 2583
aiida_mlip/parsers/sp_parser.py sha256=veveHld9okaYnkZ2HFwqhC91S0uv-n99WAM2Pu9AknI 2912
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aiida_mlip-0.1.0b1.dist-info/RECORD — —

entry_points.txt

[aiida.calculations]
janus.md = aiida_mlip.calculations.md:MD
janus.opt = aiida_mlip.calculations.geomopt:GeomOpt
janus.sp = aiida_mlip.calculations.singlepoint:Singlepoint
[aiida.data]
janus.config = aiida_mlip.data.config:JanusConfigfile
janus.modeldata = aiida_mlip.data.model:ModelData
[aiida.parsers]
janus.md_parser = aiida_mlip.parsers.md_parser:MDParser
janus.opt_parser = aiida_mlip.parsers.opt_parser:GeomOptParser
janus.sp_parser = aiida_mlip.parsers.sp_parser:SPParser