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13 Open 26 Closed
13 Open 26 Closed
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Issues list

ESP Quality of Fit
#107 opened Sep 29, 2023 by eva-not
multiple conformation RESP calculation returns validation error
#106 opened Sep 24, 2023 by zd9999cs
2
psiresp calculation on molecules (using example code) gets validation errors
#102 opened Oct 7, 2022 by wg12385
1
Bug in molecule.py for protonated molecules with positive formal charge
#100 opened Jul 30, 2022 by Mino01
Server calculation and python exit
#99 opened Jul 30, 2022 by Mino01
1
Typo in documentation for Hartree Fock calculation
#98 opened Jul 30, 2022 by Mino01
RESP2 documentation
#97 opened Jul 30, 2022 by Mino01
Difficult to install psiresp in conda
#93 opened Apr 9, 2022 by lilyminium
1
Creating charge constraints is a hassle
#80 opened Mar 5, 2022 by lilyminium
SMILES representation of charge constraints
#54 opened Nov 23, 2021 by lilyminium
Remove psiresp.testing documentation Improvements or additions to documentation technical
#39 opened Nov 14, 2021 by lilyminium
7 tasks
Support electric field fitting science Scientific bugs and features
#33 opened Nov 4, 2021 by lilyminium
Add command line options technical
#31 opened Nov 4, 2021 by lilyminium
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