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58 Open 21 Closed
58 Open 21 Closed
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Issues list

Add trajectory saving options to CI report
#340 opened Nov 22, 2023 by jthorton
How to extract the molecules in sdf format?
#334 opened Nov 10, 2023 by UnixJunkie
1
openff-qcsubmit 0.50.0 updates for management/management.py
#332 opened Nov 2, 2023 by dotsdl
@dotsdl
openff-qcsubmit 0.50.0 updates for management/validation.py
#331 opened Nov 2, 2023 by dotsdl
@dotsdl
openff-qcsubmit 0.50.0 updates for management/lifecycle.py
#330 opened Nov 2, 2023 by dotsdl
@dotsdl
Update validation.py and lifecycle.py automation for compatibility with openff-qcsubmit 0.50.0 priority-high
#329 opened Nov 2, 2023 by dotsdl
3 tasks
@dotsdl
Switch Docker image push to use GHCR, deprecate DockerHub
#328 opened Aug 28, 2023 by dotsdl
1
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
Fix Actions to use openff.qcsubmit imports
#177 opened Jan 19, 2021 by dotsdl
@dotsdl
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
Use Github Pages for updating dashboard?
#163 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
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