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13 Open 77 Closed
13 Open 77 Closed
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Issues list

"Feather" corrections to electron-electron interactions & MOPAC/MOZYME model consistency wontfix This will not be worked on
#240 opened Dec 22, 2024 by godotalgorithm
Sulfonamide N(1-) charge wrong but only with MOZYME
#239 opened Dec 20, 2024 by aizvorski
4
Numerical problems with small unit cells
#212 opened Sep 9, 2024 by godotalgorithm
SAS area discontinuities in COSMO tessellation
#163 opened Jul 2, 2023 by godotalgorithm
2
Script for generating AM1-BCC charges? enhancement New feature or request
#94 opened Jul 5, 2022 by ghutchis
9
NMR calculations and pH enhancement New feature or request
#84 opened Jun 27, 2022 by flatstik
1
NQH-flipper enhancement New feature or request
#83 opened Jun 27, 2022 by flatstik
5
Missing TOTAL ENERGY, ELECTRONIC ENERGY, and CORE-CORE REPULSION wontfix This will not be worked on
#66 opened Jun 21, 2022 by godotalgorithm
1
Expand test coverage good first issue Good for newcomers help wanted Extra attention is needed
#65 opened Jun 21, 2022 by godotalgorithm
6
interface integration enhancement New feature or request
#48 opened May 30, 2022 by thegodone
1
Charge indicators on atom names seem to have no effect. enhancement New feature or request
#40 opened May 13, 2022 by paulsaxe
5
Support for SLURM? enhancement New feature or request
#33 opened May 7, 2022 by flatstik
10
GPU support? enhancement New feature or request
#32 opened May 7, 2022 by flatstik
12
ProTip! Adding no:label will show everything without a label.