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0.2.1 aiida_mlip-0.2.1-py3-none-any.whl

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Project: aiida-mlip
Version: 0.2.1
Filename: aiida_mlip-0.2.1-py3-none-any.whl
Download: [link]
Size: 28777
MD5: 2ad4815cd85c0a9aa88a7b5c31a6b0ff
SHA256: 1d0bd59084d2e81d111da122698d675d0d4779a150de2269e1a2bb09d14fba24
Uploaded: 2024-06-10 09:21:50 +0000

dist-info

METADATA · WHEEL · RECORD · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: aiida-mlip
Version: 0.2.1
Summary: machine learning interatomic potentials aiida plugin
Author: Federica Zanca
Author-Email: federica.zanca[at]stfc.ac.uk
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 :: 5 - Production/Stable
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,>=3.23.0)
Requires-Dist: janus-core (<0.7.0,>=v0.6.0b0)
Requires-Dist: voluptuous (<0.15,>=0.14)
Description-Content-Type: text/markdown
[Description omitted; length: 8764 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
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aiida_mlip/calculations/md.py sha256=rIhHPbaHRaQDX3CAUssKOLhsLgYe7pu9A7kiFgLblPc 4408
aiida_mlip/calculations/singlepoint.py sha256=j3N168EuW-XqAO4p0trkA3A5WJibo_iiT0TUP34ToZQ 3495
aiida_mlip/calculations/train.py sha256=p9z6TQz58pxQyuHo9_gyjG7vBDzz0zeIXurwJrrqbnM 8023
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/base_parser.py sha256=-Cpe8cikHv6l6o8fIOZyPiWsUsuPVkuxGAiS3Nhe554 2404
aiida_mlip/parsers/md_parser.py sha256=4sJPUNOqI2M9UnFrk28lE5lR_u7ahLisg91Jk1Fwkd4 3718
aiida_mlip/parsers/opt_parser.py sha256=6hLKlRFPWqkYJYbcYYMAal8MTwEsDPaP5fKgfT8LZ30 2582
aiida_mlip/parsers/sp_parser.py sha256=kd11QEU3RZn9T0oOew1yo_u1dnCI79vHbbua92TgnYM 2950
aiida_mlip/parsers/train_parser.py sha256=FDoaKv8o9owBqtArunSEbZSPebR7z5Uj1FHmhL64u9Y 6328
aiida_mlip-0.2.1.dist-info/LICENSE sha256=Lq4ZnoTFX4CLI89sLrk-40U3_-7KR_iqn973FDV7YdI 1533
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aiida_mlip-0.2.1.dist-info/RECORD — —

entry_points.txt

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