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lammps
lammps PublicForked from rochusschmid/lammps
Public development project of the LAMMPS MD software package
C++ 1
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bofire
bofire PublicForked from experimental-design/bofire
Experimental design and (multi-objective) bayesian optimization.
Jupyter Notebook
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turbomoleio
turbomoleio PublicForked from Matgenix/turbomoleio
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
Python
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