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jensengroup / xyz2mol Public

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Fork 70
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Pull requests: jensengroup/xyz2mol

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Pull requests list

provide a light update of the README.md

#42 opened Mar 26, 2024 by nbehrnd

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Update requirements.txt

#39 opened May 28, 2023 by nbehrnd

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reference to the presentation of xyz2mol

#35 opened Jul 21, 2022 by nbehrnd

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1

Funct read_xyz_file expanded

#29 opened Feb 4, 2022 by ffmulks

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penalize charged atoms

#25 opened Apr 28, 2021 by diogomart

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pre-commit, setup and args setup

#24 opened Jan 27, 2021 by charnley

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