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0.1 simgen-0.1-py3-none-any.whl

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Project: simgen
Version: 0.1
Filename: simgen-0.1-py3-none-any.whl
Download: [link]
Size: 52580
MD5: 8684794f6c30dd38c39d4869351aad49
SHA256: 72208115ca79b2975b767fbfdedd1765ca6cb71f7aaf081afb01433f292adbae
Uploaded: 2024-02-14 11:08:25 +0000

dist-info

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

METADATA

Metadata-Version: 2.1
Name: simgen
Version: 0.1
Author-Email: Rokas Elijošius <re344[at]cam.ac.uk>
License: MIT License Copyright (c) 2023 RokasEl Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
Requires-Python: >=3.10
Requires-Dist: ase (>=3.22.1)
Requires-Dist: einops (>=0.6.1)
Requires-Dist: fire (>=0.5.0)
Requires-Dist: frozendict (>=2.3.7)
Requires-Dist: typer[all] (>=0.7.0)
Requires-Dist: decorator
Requires-Dist: mace-models (>=0.1.2)
Requires-Dist: hydromace
Requires-Dist: znframe
Requires-Dist: zndraw
Requires-Dist: rdkit (>=2023.9.4); extra == "all"
Provides-Extra: all
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 2750 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.42.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
airss_baseline/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
airss_baseline/calculators.py sha256=PwHdxX89I01WDZ4yVmUbE03izwQvznKvZ_dXWIUr-o4 8159
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airss_baseline/run_hot_airss_generation.py sha256=gGeBfZyIImakXJpSF-O8Iv_5cZu8ui1OwjZ983C7wio 1793
airss_baseline/utils.py sha256=ZhShVOLwkI5kIEYRLaKlsSa17xFU1JTtf32nk-WMojM 3901
energy_model/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
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simgen/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
simgen/analysis.py sha256=aa7VlcWXEKFN5eZTFwRh2v1CGsF0-zjWixWmryllfNM 5450
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simgen/hydrogenation_deterministic.py sha256=N5PCBlPSqddZKcyWVWeW-VEg4E8kyFnqxNtf7qS4-to 7132
simgen/integrators.py sha256=FgUP5ZGqpLHHmQ09uacHEYZAkBRI6-nzzmbPeP0Qie0 4695
simgen/manifolds.py sha256=yQ2L3CZhzhJ4shBv-0IEbzaQ5meBw0DrspdNy_hwWJ8 6729
simgen/particle_filtering.py sha256=Po7Kt5NPn7ZMRTAHw-m7efq_81ooQ25sAs3IrLkiVrU 8813
simgen/temperature_annealing.py sha256=onxud8qApN2QriBigffLNyL0lcFWkkfyLYr_G-JnAwU 1127
simgen/utils.py sha256=ieihPr9KmK69rA83GlvsatUuyjCFiCM_KE9wZV7Ivn0 11677
simgen_zndraw/__init__.py sha256=WHxA_apJnb0-spPxVaYA1fqzV9-D2XegJFyliXAkx2E 1470
simgen_zndraw/cli.py sha256=cUWs-hCzVZVGhmlALC_7KTynhjPgajtxdv3pmupOenw 5892
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simgen_zndraw/endpoints.py sha256=wq49Jfs6MkIYM2-CKDgmTA6bdXGUGPSyqfn1Z1m_Kc4 4009
simgen_zndraw/local_server.py sha256=bYTBYh-dpFTqdZlOLrSdsH16hDuNwF_DktXgjEBkzmU 2066
simgen_zndraw/main.py sha256=j6mochCMIy-cJpHPwP6MkRLWBqmGKs6TABpmQ465jVM 17094
simgen_zndraw/utils.py sha256=pDRCy1mVjcLP3Xnj9GSFziIggVG0CmdSnVfzFV96e_I 2353
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simgen-0.1.dist-info/entry_points.txt sha256=Lj_cO36UAvq1CYujgP0irtSfdFHTu_JpUxD7k1fDub4 53
simgen-0.1.dist-info/top_level.txt sha256=wmb8QFXPibKFJAZ3XvUD6c8N01w-KnAAa51SYsTscO4 49
simgen-0.1.dist-info/RECORD — —

top_level.txt

airss_baseline
energy_model
simgen
simgen_zndraw

entry_points.txt

[console_scripts]
simgen = simgen_zndraw.cli:cli_app