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Tags: MolecularAI/Icolos
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Pull request #2: Development Merge in ~KDMH016/icolos from development to master * commit '5700deaa32e083a79e82b979aa75e193516fc128': (33 commits) update changelog + setup.py for v1.6 implement execution checks for pmx classes add pmx rbfe integration test Small changes. update integration tests, minor formatting changes, fix bug in iterator writeout directory naming Added some examples. Added some examples. small tweak to iterator setup small tweak to iterator setup clear up nomenclature for executing via slurm backend clear up nomenclature for executing via slurm backend refactor workflow dispatch + slurm execution refactor workflow dispatch + slurm execution refactor workflow dispatch + slurm execution refactor workflow dispatch + slurm execution experimental parallelization of ligand_hybrid experimental parallelization of ligand_hybrid update README, add pytest dependencies to env update changelog, setup.py Fix to "AutoDock Vina" unit test. ...