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Issues list

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 v0.6.0
1
Bootcamp: Changeset 3 Bug Something isn't working
#123 by mattwelborn was closed Aug 12, 2019
1
Bootcamp: Changeset 2 Bug Something isn't working
#122 by mattwelborn was closed Aug 12, 2019
1
Bootcamp: Changeset 1 Bug Something isn't working
#121 by mattwelborn was closed Aug 12, 2019
2
Document program detection
#118 by mattwelborn was closed Aug 26, 2019
6
MOPAC nthread trials
#115 by dgasmith was closed Aug 5, 2019
1
psi4 CCSD(T) D1/D2 diagnostics not reported for open shell case
#113 by ffangliu was closed Jul 25, 2019
2
tests installation
#92 by loriab was closed Jun 18, 2019
3
Add types to execute function of ProgramHarness base class
#86 by sjrl was closed Sep 10, 2019
5
Incorrect units for molecule xyz in Molpro input
#72 by sjrl was closed Jul 24, 2019
2
Psi4 version checking Bug Something isn't working
#68 by godotalgorithm was closed Feb 5, 2020
4
Virtual core allocations Question Further information is requested
#1 by dgasmith was closed Sep 11, 2019
1
dftd3 only works on Unix systems
#45 by sjayellis was closed Apr 11, 2019
4
The output dictionary from TeraChem does not have the 'return_energy' key in the properties.
#444 by hjnpark was closed Mar 27, 2024
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 v0.6.0
1
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 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
3 tasks
1
List Known Packages Feature Add a new feature to the project
#13 by dgasmith was closed Feb 28, 2019 v0.6.0
1
Pydantic Options Feature Add a new feature to the project
#12 by dgasmith was closed Jan 17, 2019
Traceback is not complete.
#11 by ChayaSt was closed Dec 28, 2018
2
TorchANI Feature Add a new feature to the project
#7 by QCArchiveBot was closed Nov 13, 2018
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 v0.4.0
1
Error Handling Computation Issues related to single program execution
#4 by dgasmith was closed Oct 30, 2018 v0.4.0
1
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
Error classification
#66 by dgasmith was closed Jun 1, 2019
5
ProTip! no:milestone will show everything without a milestone.