Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
GNU General Public License v3.0
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nix: add turbomole and orca checks #302
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sheepforce closed 6 months ago
Enables ORCA and Turbomole for the Hydra CI, see https://hydra.ipc3.uni-jena.de/eval/233
Provides better caching in university network and better error tracking for seldomly executed tests.