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Basque Center of Applied Mathematics
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ezSCUP
ezSCUP PublicSCALE-UP Python-based wrapper designed to facilitate the batch execution of material simulations in grid of temperatures, pressures, strains and or electric fields.
Python
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pySCF
pySCF PublicA basic Python-based implementation of the closed-shell Hartree Fock SCF algorithm, supporting s-type orbitals only.
Python
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