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Issues list

The output dictionary from TeraChem does not have the 'return_energy' key in the properties.
#444 by hjnpark was closed Mar 27, 2024
1
enable rigid optimization with geometric
#431 by ldamore was closed Sep 27, 2023
1
How to get CCSD(T) dipoles via qcengine?
#430 by pavankum was closed Nov 6, 2023
2
ncores and jobs_per_node
#415 by loriab was closed Oct 26, 2023
1
Torsiondrive procedure still uses local_options
#408 by jthorton was closed Aug 5, 2023
1
Psi4 _handle_output stops retries
#407 by jthorton was closed Aug 2, 2023
1
AttributeError: module 'configparser' has no attribute 'SafeConfigParser' when building on Fedora rawhide
#406 by topazus was closed Aug 2, 2023
2
'psi4 --version' times out
#404 by yurivict was closed Oct 31, 2023
1
Importing qcengine breaks OpenMPI programs
#399 by awvwgk was closed Aug 8, 2023
2
add r2scan-3c and b97-3c to gcp harness
#392 by hokru was closed Aug 10, 2023
1
Tests look for the program mopac when the mopac package installs the program mopac7
#381 by yurivict was closed Nov 15, 2022
3
Uses deprecated yaml.load()
#379 by mbanck was closed Nov 15, 2022
1
mopac test refs
#373 by loriab was closed Jul 8, 2022
1
@godotalgorithm
3
How to correctly do geometry optimization?
#357 by kianpu34593 was closed Apr 7, 2022
2
SUGGESTION: Cohere qcng.compute() call stack naming consistencies and annotations to improve clarity
#348 by coltonbh was closed Jun 24, 2022
1
9
xTB conda installation not registered correctly with QCEngine
#342 by xiki-tempula was closed Jan 17, 2022
11
Harness for DFT-D3 Python API
#341 by awvwgk was closed Jul 7, 2022
1
5
About running TorsionDrive
#340 by xiki-tempula was closed Jan 17, 2022
Release artifact tarballs are missing qcengine/_version.py replacement
#337 by mbanck was closed Jan 19, 2022
1
3
Use GPU when invoking torchani
#326 by kexul was closed Nov 10, 2021
1
Update OpenMMHarness to support new import path for openmm >7.6.0
#314 by dotsdl was closed Sep 10, 2021
1
[SUGGESTION] Add a TorsionDrive procedure
#306 by SimonBoothroyd was closed Sep 9, 2021
1
[BUG] berny optimization procedure fails to capture compute errors correctly
#300 by coltonbh was closed Jun 23, 2022
2
qcengine info psi4 harness raises exception if system uses pyenv
#292 by coltonbh was closed Aug 14, 2023
1
7
[FEATURE] TeraChem "Server Mode" Harness
#284 by coltonbh was closed May 19, 2021
3
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