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Issues list

7 tests fail
#377 opened Sep 30, 2022 by yurivict updated Jun 26, 2024
9
Incorrect basis set capitalization in CFOUR harness
#447 opened Apr 30, 2024 by philipmnel updated Apr 30, 2024
2
ESP grid files from psi4.
#434 opened Oct 26, 2023 by bismuthadams1 updated Apr 9, 2024
2
2D torsion scan
#439 opened Dec 20, 2023 by xiki-tempula updated Dec 20, 2023
handle_output_metadata deletes .extras values if they were returned on a FailedOperation object
#397 opened Feb 4, 2023 by coltonbh updated Aug 8, 2023
1
Inconsistent number of threads used by the geometry optimizers
#402 opened Apr 12, 2023 by q-posev updated Aug 5, 2023
5
openmm and pint 0.22 incompatible
#416 opened Aug 5, 2023 by loriab updated Aug 5, 2023
The test qcengine/programs/tests/test_programs.py::test_psi4_task runs forever
#390 opened Dec 8, 2022 by yurivict updated Dec 8, 2022
qcengine/programs/tests/test_programs.py::test_mopac_task runs for 200+ minutes
#384 opened Nov 15, 2022 by yurivict updated Nov 15, 2022
1
Xtb ignores ncores
#355 opened Mar 11, 2022 by jthorton updated Sep 19, 2022
5
Multi-step calculations with NWChem
#374 opened Jul 26, 2022 by WardLT updated Jul 26, 2022
s-dftd3 test refs
#370 opened Jul 6, 2022 by loriab updated Jul 6, 2022
Bond orders for atomatic systems in OpenFF
#359 opened May 24, 2022 by awvwgk updated May 24, 2022
1
OpenFF requires chirality centers
#360 opened May 24, 2022 by awvwgk updated May 24, 2022
Capturing NWChem stdout in memory causes OOM problems
#358 opened Mar 30, 2022 by WardLT updated Mar 30, 2022
Separate preprocessing, MPI invocation, and post-processing for codes which use MPI tasks Documentation Unclear, incorrect, or nonexistent documentation
#336 opened Dec 20, 2021 by WardLT updated Jan 4, 2022
2
Add support for PySCF with DM21 functional
#335 opened Dec 12, 2021 by jchodera updated Dec 12, 2021
Return some information from geometry optimizations that do not converge
#334 opened Dec 10, 2021 by WardLT updated Dec 10, 2021
Some tests fail
#324 opened Oct 16, 2021 by yurivict updated Nov 27, 2021
9
Add information needed for restart capability into TaskConfiguration
#331 opened Nov 19, 2021 by WardLT updated Nov 19, 2021
List out GPUs in system configuration
#329 opened Nov 10, 2021 by WardLT updated Nov 10, 2021
[SUGGESTION] berny procedure engine specification change
#302 opened May 19, 2021 by coltonbh updated May 20, 2021
1
1
GCP .get_version() method raises exception when running qcengine info
#293 opened Mar 10, 2021 by coltonbh updated Mar 11, 2021
2
Psi4 error reporting largely unusable in production workloads
#279 opened Nov 5, 2020 by dotsdl updated Nov 5, 2020
GAMESS and calculated nuclear repulsion energy differ
#276 opened Oct 12, 2020 by eljost updated Oct 12, 2020
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