Note: jsrun is under development. Expect breaking changes between minor versions. One of the most compelling use cases for jsrun is building safe execution environments for AI agents. When LLMs ...
FMOkit is a command-line toolkit written in Python for both preprocessing and postprocessing of Fragment Molecular Orbital(FMO) calculations. Generates GAMESS input files for FMO calculations from the ...
Abstract: To overcome the computational limitations that impede large-scale palaeobiological research, we engineered PyDivDyn, a high-performance Python package. We architected PyDivDyn with a fully ...
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