denoptim-project's repositories
AutoCompChem
Tools for automated computational chemistry
GM3DFragmenter
Toolbox for producing and managing molecular fragments for DENOPTIM
workshop-May2022
Data for the hands-on workshop run in May 2022
catalyst_evaluator
Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.
conda-recipes
Collection of rconda ecipes for packages hosted by the denoptim-project channel
Language:Batchfile000
denoptim_conda-forge_recipe
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Language:PythonBSD-3-Clause000
RemoteWorkersBridge
Tools to create ssh bridges between a local client and remote computers (i.e., the workers) and use these bridges to send data, submit calculations to remote HPC workers, and retrieve the results.