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sci-physics/abinit
A software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials
sci-physics/quantum-espresso
Suite for first-principles electronic-structure calculations and materials modeling
sci-physics/gpaw
GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE)
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