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Pull requests: openforcefield/openff-qcsubmit

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Pull requests list

Use Plotly 5 in examples
#321 opened Feb 4, 2025 by mattwthompson • Draft
2 tasks
Fix docs builds
#319 opened Feb 4, 2025 by mattwthompson • Draft
2 tasks
1
Do not use memory_cache_key
#317 opened Feb 4, 2025 by mattwthompson • Draft
1 of 2 tasks
1
Do not use QCPortal 0.58 in tests
#316 opened Feb 4, 2025 by mattwthompson Loading…
2 tasks
Add custom convergence options and --converge maxiter to GeometricProcedure
#314 opened Feb 1, 2025 by amcisaac Loading…
6 of 7 tasks
1
@mattwthompson
19
Task export for torsiondrive datasets
#224 opened Jul 24, 2023 by jthorton Loading…
3 tasks
1
Export basic datasets to hdf5
#196 opened Apr 14, 2022 by jthorton Loading…
3 tasks
2
Expose trajectory protocol for optimization datasets
#194 opened Mar 9, 2022 by dotsdl Loading…
2 tasks
1
Reparse TorsionIndexer if a new mol is returned from the TK
#99 opened Feb 4, 2021 by trevorgokey Loading…
1 task done
1
add local optimization script
#67 opened Dec 4, 2020 by trevorgokey Loading…
1 task done
1
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