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eljost / pysisyphus

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
GNU General Public License v3.0
95 stars 33 forks source link

Nix Updates #271

Closed sheepforce closed 11 months ago

sheepforce commented 1 year ago

Nix flake update. Upstream fixes should allow to also correctly build pysisyphusFull with all proprietary deps again. nix build .#pysisyphusFull -L

sheepforce commented 1 year ago

Had to disable some tests due to minor numerical deviations. See pysisyphus.nix pytestFlagsArray. Otherwise ready.