Skip to content

Issues: openforcefield/openff-qcsubmit

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

34 Open 55 Closed
34 Open 55 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

Update to use Pydantic v2 API
#305 opened Nov 5, 2024 by mattwthompson
Messagepack file storage format
#302 opened Oct 11, 2024 by jthorton
1
BasicResultCollection.from_server crashes if an entry is missing a CMILES
#299 opened Oct 3, 2024 by amcisaac
9
Not all records being found for Hessian Dataset when converting from Optimization Dataset
#297 opened Oct 2, 2024 by amcisaac
6
store_wavefunction not propagated bug Something isn't working upstream An upstream (or communication with) isn't working
#244 opened Dec 1, 2023 by lilyminium
5
Filtering persistent cache
#227 opened Aug 3, 2023 by jthorton
GeometricProcedure.get_optimzation_keywords is misspelled
#222 opened Jul 19, 2023 by ntBre
5
Add progress bars/tqdm-ify filters and other dataset operations
#221 opened Jul 17, 2023 by mattwthompson
Switch to using QCElemental Molecule.identifiers for CMILES and friends?
#199 opened May 20, 2022 by dotsdl
1
Export results to HDF5
#197 opened Apr 14, 2022 by jthorton
1
Support skipping deduplication with dataset factories
#179 opened Nov 24, 2021 by chapincavender
Implicit CMILES
#166 opened Sep 24, 2021 by jthorton
Zenodo DOI?
#161 opened Sep 5, 2021 by jchodera
1
Split MMSpec and MLSpec from QCSpec
#152 opened Jun 29, 2021 by jthorton
5
Local dataset validation
#130 opened Apr 30, 2021 by jthorton
New molecules returned by enumerator components do not handle molecule properties correctly
#98 opened Feb 4, 2021 by trevorgokey
2
Pin python<3.9
#97 opened Feb 3, 2021 by trevorgokey
2
No tasks made on compute expansions
#93 opened Jan 27, 2021 by jthorton
Clean up verbose submit messages
#92 opened Jan 20, 2021 by jthorton
Remove openeye testing dependence
#91 opened Jan 18, 2021 by jthorton
3 tasks
Expanding conformers in a past Dataset
#85 opened Jan 15, 2021 by jthorton
1
Losing molecules when converting torsiondrive datasets to optimizations
#77 opened Dec 18, 2020 by jthorton
QC Specification Keywords
#76 opened Dec 17, 2020 by jthorton
3
ELF Conformer generation
#75 opened Dec 17, 2020 by jthorton
QC Specification KeyError
#70 opened Dec 10, 2020 by jthorton
ProTip! Type g i on any issue or pull request to go back to the issue listing page.