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The output dictionary from TeraChem does not have the 'return_energy' key in the properties.
#444
by hjnpark
was closed Mar 27, 2024
updated Mar 27, 2024
How to get CCSD(T) dipoles via qcengine?
#430
by pavankum
was closed Nov 6, 2023
updated Nov 6, 2023
enable rigid optimization with geometric
#431
by ldamore
was closed Sep 27, 2023
updated Sep 27, 2023
qcengine info psi4 harness raises exception if system uses pyenv
#292
by coltonbh
was closed Aug 14, 2023
updated Aug 14, 2023
Importing qcengine breaks OpenMPI programs
#399
by awvwgk
was closed Aug 8, 2023
updated Aug 8, 2023
Torsiondrive procedure still uses
local_options
#408
by jthorton
was closed Aug 5, 2023
updated Aug 5, 2023
AttributeError: module 'configparser' has no attribute 'SafeConfigParser' when building on Fedora rawhide
#406
by topazus
was closed Aug 2, 2023
updated Aug 3, 2023
Tests look for the program mopac when the mopac package installs the program mopac7
#381
by yurivict
was closed Nov 15, 2022
updated Nov 15, 2022
SUGGESTION: Cohere
qcng.compute()
call stack naming consistencies and annotations to improve clarity
#348
by coltonbh
was closed Jun 24, 2022
updated Jun 24, 2022
[BUG] berny optimization procedure fails to capture compute errors correctly
#300
by coltonbh
was closed Jun 23, 2022
updated Jun 23, 2022
2
How to correctly do geometry optimization?
#357
by kianpu34593
was closed Apr 7, 2022
updated Apr 7, 2022
Release artifact tarballs are missing qcengine/_version.py replacement
#337
by mbanck
was closed Jan 19, 2022
updated Jan 19, 2022
xTB conda installation not registered correctly with QCEngine
#342
by xiki-tempula
was closed Jan 17, 2022
updated Jan 17, 2022
Geometry Optimization within QC Codes
Feature
Add a new feature to the project
#197
by WardLT
was closed Nov 15, 2021
updated Nov 15, 2021
Update OpenMMHarness to support new import path for openmm >7.6.0
#314
by dotsdl
was closed Sep 10, 2021
updated Sep 10, 2021
[SUGGESTION] Add a TorsionDrive procedure
#306
by SimonBoothroyd
was closed Sep 9, 2021
updated Sep 9, 2021
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