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Issues list

Error Handling Computation Issues related to single program execution
#4 by dgasmith was closed Oct 30, 2018 updated Oct 30, 2018 v0.4.0
1
stdout Logging Stream Feature Add a new feature to the project Good First Issue Good for newcomers
#5 by dgasmith was closed Oct 30, 2018 updated Oct 30, 2018 v0.4.0
1
TorchANI Feature Add a new feature to the project
#7 by QCArchiveBot was closed Nov 13, 2018 updated Nov 13, 2018
Traceback is not complete.
#11 by ChayaSt was closed Dec 28, 2018 updated Dec 28, 2018
2
Per-computation settings Computation Issues related to single program execution Feature Add a new feature to the project
#3 by dgasmith was closed Jan 17, 2019 updated Jan 17, 2019
Pydantic Options Feature Add a new feature to the project
#12 by dgasmith was closed Jan 17, 2019 updated Jan 17, 2019
Add more tests to check different input types Computation Issues related to single program execution Good First Issue Good for newcomers Procedure Issues related to procedures
#19 by Lnaden was closed Jan 28, 2019 updated Jan 28, 2019 v0.6.0
2
Python-based codes to add to QCEngine Feature Add a new feature to the project
#15 by dgasmith was closed Feb 28, 2019 updated Feb 28, 2019
3 tasks
1
Test returning as Pydantic objects and not just dicts Computation Issues related to single program execution Good First Issue Good for newcomers Procedure Issues related to procedures
#20 by Lnaden was closed Feb 28, 2019 updated Feb 28, 2019 v0.6.0
1
List Known Packages Feature Add a new feature to the project
#13 by dgasmith was closed Feb 28, 2019 updated Feb 28, 2019 v0.6.0
1
GeomeTRIC does not add a provenance Bug Something isn't working Enhancement Expansion of a pre-existing feature.
#42 by dgasmith was closed Mar 7, 2019 updated Mar 7, 2019 v0.6.0
1
dftd3 only works on Unix systems
#45 by sjayellis was closed Apr 11, 2019 updated Apr 11, 2019
4
Error classification
#66 by dgasmith was closed Jun 1, 2019 updated Jun 1, 2019
5
tests installation
#92 by loriab was closed Jun 18, 2019 updated Jun 18, 2019
3
Incorrect units for molecule xyz in Molpro input
#72 by sjrl was closed Jul 24, 2019 updated Jul 24, 2019
2
psi4 CCSD(T) D1/D2 diagnostics not reported for open shell case
#113 by ffangliu was closed Jul 25, 2019 updated Jul 25, 2019
2
MOPAC nthread trials
#115 by dgasmith was closed Aug 5, 2019 updated Aug 5, 2019
1
Bootcamp: Changeset 4 Bug Something isn't working
#124 by mattwelborn was closed Aug 12, 2019 updated Aug 12, 2019
1
Bootcamp: Changesset 6 Documentation Unclear, incorrect, or nonexistent documentation
#126 by dgasmith was closed Aug 12, 2019 updated Aug 12, 2019
1
1
Bootcamp: Changeset 1 Bug Something isn't working
#121 by mattwelborn was closed Aug 12, 2019 updated Aug 12, 2019
2
Bootcamp: Changeset 2 Bug Something isn't working
#122 by mattwelborn was closed Aug 12, 2019 updated Aug 12, 2019
1
Bootcamp: Changeset 3 Bug Something isn't working
#123 by mattwelborn was closed Aug 12, 2019 updated Aug 12, 2019
1
Document program detection
#118 by mattwelborn was closed Aug 26, 2019 updated Aug 26, 2019
6
Bootcamp: Changesset 5 Documentation Unclear, incorrect, or nonexistent documentation
#125 by dgasmith was closed Sep 3, 2019 updated Sep 3, 2019
1
Add types to execute function of ProgramHarness base class
#86 by sjrl was closed Sep 10, 2019 updated Sep 10, 2019
5
ProTip! Updated in the last three days: updated:>2024-07-04.