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mlcalcdriver

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1.4.2 mlcalcdriver-1.4.2-py3-none-any.whl

Wheel Details

Project: mlcalcdriver
Version: 1.4.2
Filename: mlcalcdriver-1.4.2-py3-none-any.whl
Download: [link]
Size: 45243
MD5: a7add7005a048925bbc7e05cacb0ff2d
SHA256: 3c2ace828df9266eaff2b15940ef91928d744d2d2600034249798001cb722434
Uploaded: 2023-07-27 19:23:48 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.1
Name: mlcalcdriver
Version: 1.4.2
Summary: A package to drive atomic calculations using machine learned models.
Author: Olivier Malenfant-Thuot
Author-Email: malenfantthuotolivier[at]gmail.com
Home-Page: https://github.com/OMalenfantThuot/ML_Calc_Driver
Classifier: Programming Language :: Python :: 3.10
Requires-Dist: numpy (<1.24,>=1.20)
Requires-Dist: torch (>=2.0.1)
Requires-Dist: schnetpack (==1.0.1)
Requires-Dist: ase (>=3.22.0)
Description-Content-Type: text/markdown
[Description omitted; length: 2017 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.40.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

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mlcalcdriver/base/posinp.py sha256=MeeSKkj41AcnyAOzqnf00FhYwxs1LQMoAIwmaPGAzZ8 27481
mlcalcdriver/calculators/__init__.py sha256=pY-QFv0gG1CypnB4kv7tnmPmoEoLHvBMEh2U04JYBME 623
mlcalcdriver/calculators/calculator.py sha256=YG_LB4D2_nDygvpJHcfLz_3KiazMJmauXI0VUzypiY4 2679
mlcalcdriver/calculators/ensemble.py sha256=8GGuKSl8X1t5LSmCrEUNDbkCrNiePzuGuko0LzDfDzM 4414
mlcalcdriver/calculators/schnetpack.py sha256=a0W-Pda6axeNlc5h13qi7jFyo0i3OBRpLZ-EAABQ2eg 8763
mlcalcdriver/calculators/schnetpack_patch.py sha256=y0fMfH5244tgNEZwW9ytdvUOekWNbVB56jRyqcxU5Qk 9012
mlcalcdriver/calculators/utils.py sha256=HKhuEAxiDeg2GwKjbQ3QGHxTGFDaFHRXDBi35wJhkB0 1565
mlcalcdriver/calculators/ase_calculators/__init__.py sha256=3CJOXWFRnJaRx_akZOua_Tc5B_l2z8seiTBrahlxf5U 87
mlcalcdriver/calculators/ase_calculators/asespkcalculator.py sha256=KmgkgjXUrFfdLOIEXpSxaYOuHfDgjseQIM5u9PbJpp8 2448
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mlcalcdriver/interfaces/ase_interface.py sha256=zVCSeTRnpmcH4CmJlRndGe-5N6hqVaDqewJ3UjX8LwM 966
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mlcalcdriver/workflows/__init__.py sha256=qR7gbnDJVP6mi-oehpQ4F0eatwzDTakAJ7HIoxXhDf8 87
mlcalcdriver/workflows/geopt.py sha256=4oHZP15jd8ZNo2p6CCGEKrkExt87p0eYTe4UdD-yLTo 6073
mlcalcdriver/workflows/phonon.py sha256=BDzfj-8kiYnCs6wb1LG7UGfXi7pe9VUjsOeTB-W37nk 12034
mlcalcdriver-1.4.2.dist-info/LICENSE sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY 35149
mlcalcdriver-1.4.2.dist-info/METADATA sha256=d_3ztt7NRf9nockcms5P-rHEk3cbpx155Ag5cHHXDDA 2550
mlcalcdriver-1.4.2.dist-info/WHEEL sha256=pkctZYzUS4AYVn6dJ-7367OJZivF2e8RA9b_ZBjif18 92
mlcalcdriver-1.4.2.dist-info/top_level.txt sha256=w36agNUKhgByVHYP5R8zCParohMz_LU9ej059DLZavs 13
mlcalcdriver-1.4.2.dist-info/RECORD — —

top_level.txt

mlcalcdriver