module XTB
Defined in:
moltiverse/xtb.crClass Method Summary
- .optimize(structure : Chem::Structure, cycles : Int = 100, level : OptimizationLevel = :normal, procs : Int = 1) : Chem::Structure | Nil
- .run(path : Path | String, args : Enumerable, procs : Int = 1) : Nil
Class Method Detail
def self.optimize(structure : Chem::Structure, cycles : Int = 100, level : OptimizationLevel = :normal, procs : Int = 1) : Chem::Structure | Nil
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