Stable functional test #578
Labels
Topic: ESS
Electronic Structure Software
Topic: Kinetics
Topic: Thermo
Type: Error
Type: Feature
Type: Risk of Error
Type: Testing
Is your feature request related to a problem? Please describe.
The CI fails sometimes due to an error related to reading yaml files in the kinetic tests, regarding the conformers of the TS. I have added a temporary fix for that, however, a more stable solution is required in the future.
Describe the solution you'd like
Perhaps using FF instead of gfn2 (semi- empirical) can lead to a more stable (and even probably faster) CI. When a FF adapter will be implemented, it should be used in the functional test.
Describe alternatives you've considered
One can also try to fix the current issue with the CI.
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