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23 Open 116 Closed
23 Open 116 Closed
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Issues list

autodE Workflow Terminates When Even one xTB reactant/product Geometry Optimization Fails During Conformational Search
#367 opened Nov 24, 2024 by adragthest
2
How to cancel the output of xyz file question Further information is requested
#366 opened Nov 21, 2024 by well-zt
1
Frequency calculations depend on molecule orientation bug Something isn't working
#362 opened Nov 5, 2024 by t-young31 v1.4.5
@t-young31
Syntax error in the generated input file for G09 when switching to the optimization in Caresian coordinates after optmimization in normal coordinates crashes
#361 opened Oct 31, 2024 by zarkoivkovicc
1
Failure of Cartesian Optimisation in Gaussian and Problem with Dihedrals
#355 opened Sep 30, 2024 by adragthest
2
ORCA v6.0 compatibility
#350 opened Jul 26, 2024 by t-young31
AutodE only runs as an interactive job question Further information is requested
#341 opened May 24, 2024 by ATsybizova
6
autode.exceptions.NoConformers error when calculating reactions with CO2 question Further information is requested
#340 opened May 21, 2024 by ATsybizova
23
Debugging TS failures via file type generated
#318 opened Jan 27, 2024 by eneas77
Codecov pytest runs are not using xTB on windows CI runs
#316 opened Jan 1, 2024 by shoubhikraj
Failed to create a complete set of delocalised internal coordinates
#313 opened Dec 21, 2023 by eneas77 v1.4.3
3
Increase default SCF cycles in Q-Chem
#304 opened Oct 5, 2023 by asterlingchem
2
Implement image-pair regeneration with DHS (-GS) and i-EIP enhancement New feature or request
#301 opened Sep 17, 2023 by shoubhikraj
Optimiser bugs bug Something isn't working enhancement New feature or request
#300 opened Sep 15, 2023 by shoubhikraj
Better optimisers for NEB
#293 opened Aug 20, 2023 by shoubhikraj
Implement multi-step generic reactions enhancement New feature or request
#279 opened Jun 27, 2023 by shoubhikraj
1
Mismatch in atom ordering if user overrides conformer generation method bug Something isn't working enhancement New feature or request
#264 opened Mar 17, 2023 by aleksy-k
1
Issue with SMILES builder help wanted Extra attention is needed
#263 opened Mar 14, 2023 by shoubhikraj
1
SVD did not converge: #143 (cont, supposedly fixed by #151) bug Something isn't working
#261 opened Mar 11, 2023 by eneas77
5
NWChem "driver" arguments within autodE
#260 opened Mar 9, 2023 by eneas77
4
Implementation IRC Scan enhancement New feature or request
#259 opened Mar 7, 2023 by pultar
2
Add different levels of logging? enhancement New feature or request good first issue Good for newcomers
#251 opened Feb 24, 2023 by shoubhikraj
1
E/Z isomerisation/ double bond rotation reactions enhancement New feature or request
#162 opened Sep 1, 2022 by ffmulks
2
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