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33 Open 52 Closed
33 Open 52 Closed
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Issues list

Add verify=False as an optional named argument to collection.to_records() bug Something isn't working
#269 opened Mar 13, 2024 by j-wags
1
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
ConformerRMSDFilter incorrectly orders atoms
#223 opened Jul 21, 2023 by amcisaac
3
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
Update Psi4 version used in tests?
#214 opened Feb 9, 2023 by mattwthompson
5
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
Slow submissions
#68 opened Dec 4, 2020 by jthorton
1
ProTip! Updated in the last three days: updated:>2024-08-03.