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cuNumeric.jl wraps the cuPyNumeric C++ API providing a simple array programming interface that executes code on distributed clusters.
Julia 21 1
Compute the free energy, internal energy, entropy and heat capacity for a crystal at finite temperature with quantum and anharmonic effects.
Julia
An interface for generating simple crystal structures for molecular dynamics simulations.
Julia 16 2
Code to calculate force constants of empirical potentials in Julia.
Julia 3
Molecular simulation in Julia
Julia 482 70
Read, remap and calculate energies/forces using TDEP force constants
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