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
Available installations¶
| ASE version | Supported CPU targets | Supported GPU targets | EESSI version | Module |
|---|---|---|---|---|
| 3.22.1 | generic: aarch64, x86_64Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/graceAMD: zen2, zen3, zen4Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake |
(none) | 2023.06 | ASE/3.22.1-gfbf-2022b |
| 3.22.1 | generic: aarch64, x86_64Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/graceAMD: zen2, zen3, zen4Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake |
(none) | 2023.06 | ASE/3.22.1-gfbf-2023a |
| 3.25.0 | generic: aarch64, x86_64Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/graceAMD: zen2, zen3, zen4Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake |
(none) | 2025.06 | ASE/3.25.0-gfbf-2025a |
Extensions¶
Overview of extensions included in ASE installations
ase¶
ase version |
ASE modules that include it |
|---|---|
| 3.22.1 | ASE/3.22.1-gfbf-2022bASE/3.22.1-gfbf-2023a |
| 3.25.0 | ASE/3.25.0-gfbf-2025a |
ase-ext¶
ase-ext version |
ASE modules that include it |
|---|---|
| 20.9.0 | ASE/3.22.1-gfbf-2022bASE/3.22.1-gfbf-2023aASE/3.25.0-gfbf-2025a |
pytest-mock¶
pytest-mock version |
ASE modules that include it |
|---|---|
| 3.11.1 | ASE/3.22.1-gfbf-2023a |
| 3.8.2 | ASE/3.22.1-gfbf-2022b |
pytest_mock¶
pytest_mock version |
ASE modules that include it |
|---|---|
| 3.14.1 | ASE/3.25.0-gfbf-2025a |