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49 Open 36 Closed
49 Open 36 Closed
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Issues list

Pass errors through enhancement New feature or request
#388 opened Sep 26, 2024 by lilyminium
Update automation for new GH project boards
#370 opened Aug 30, 2024 by j-wags
1
@j-wags
3
exec-lifecycle is using an option that will be deprecated soon
#357 opened Jun 15, 2024 by lilyminium
2
Add trajectory saving options to CI report
#340 opened Nov 22, 2023 by jthorton
Some molecules in industry benchmark set have invalid CMILES
#327 opened Aug 16, 2023 by j-wags
1
OptimizationRecord.status 'ERROR' in 75% of the records in "OpenFF PEPCONF OptimizationDataset v1.0"
#322 opened Nov 11, 2022 by LeifSeute
2
error cycling based on type of error
#303 opened Jul 28, 2022 by pavankum
mkl library for xtb workers
#296 opened Jun 1, 2022 by pavankum
Informative handling of validation script errors
#203 opened Apr 20, 2021 by SimonBoothroyd
BindingDB dataset(s) for benchmarking drug- and lead-like compounds suggested dataset
#188 opened Mar 3, 2021 by dotsdl
Add iodine molecules to benchmark torsiondrives dataset
#187 opened Mar 1, 2021 by dotsdl
Make error cycling decrement priority for failled computations
#181 opened Feb 4, 2021 by dotsdl
Rework the compute expansions
#179 opened Jan 27, 2021 by jthorton
Add dataset index updating automation
#175 opened Jan 15, 2021 by dotsdl
@dotsdl
Add canary tests for prod envs
#166 opened Nov 16, 2020 by dotsdl
Missing index mapping QCArchive dataset names to datasets in this repo
#147 opened Oct 12, 2020 by jchodera
4
Potential dataset: TCAMS suggested dataset
#138 opened Sep 23, 2020 by j-wags
Expanding submisisons
#133 opened Aug 17, 2020 by dotsdl
4
OpenFF Theory Benchmarking Sets do not use correct OpenFF "default" QCSpecification
#126 opened Aug 8, 2020 by trevorgokey
1
Add collection tags to lifecycle
#122 opened Aug 2, 2020 by dotsdl
OpenFF Fragmenter Validation 1.0
#105 opened Jun 12, 2020 by dotsdl
2
OpenFF Substituted Phenyl Set 1 (v1.0)
#104 opened Jun 12, 2020 by dotsdl
2
Guidelines and standards for create QCA datasets
#101 opened May 29, 2020 by trevorgokey
2
Missing WBO OpenFF Full Optimization Benchmark 1
#95 opened Apr 21, 2020 by jthorton
2
OpenFF Gen 2 Optimization (v1.0) series bug Something isn't working
#94 opened Apr 4, 2020 by jmaat
@dotsdl
4
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