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ASE

ASE is a python package providing an open source Atomic Simulation Environment in the Python scripting language. From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations in C of functions in ASE. ASE uses it automatically when installed.

homepage: https://wiki.fysik.dtu.dk/ase

version toolchain
3.20.1 foss/2020b
3.20.1 fosscuda/2020b
3.20.1 intel/2020b
3.21.1 foss/2020b
3.21.1 fosscuda/2020b
3.21.1 intel/2020b
3.22.0 foss/2020b
3.22.0 foss/2021a
3.22.0 fosscuda/2020b
3.22.0 intel/2020b
3.22.0 intel/2021a
3.22.1 foss/2021b
3.22.1 foss/2022a
3.22.1 gfbf/2022b
3.22.1 gfbf/2023a
3.22.1 gomkl/2021a
3.22.1 iimkl/2023a
3.22.1 intel/2021b
3.22.1 intel/2022a
3.23.0 gfbf/2023a
3.23.0 gfbf/2023b
3.23.0 gfbf/2024a
3.23.0 iimkl/2023a
3.24.0 gfbf/2023a
3.24.0 gfbf/2024a

(quick links: (all) - 0 - a - b - c - d - e - f - g - h - i - j - k - l - m - n - o - p - q - r - s - t - u - v - w - x - y - z)