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 reimplementationsin C of functions in ASE. ASE uses it automatically when installed.
https://wiki.fysik.dtu.dk/ase
Available modules¶
The overview below shows which ASE installations are available per target architecture in EESSI, ordered based on software version (new to old).
To start using ASE, load one of these modules using a module load command like:
(This data was automatically generated on Wed, 28 May 2025 at 16:54:42 UTC)
| aarch64/generic | aarch64/neoverse_n1 | aarch64/neoverse_v1 | aarch64/nvidia/grace | x86_64/generic | x86_64/amd/zen2 | x86_64/amd/zen3 | x86_64/amd/zen4 | x86_64/intel/cascadelake | x86_64/intel/haswell | x86_64/intel/icelake | x86_64/intel/sapphirerapids | x86_64/intel/skylake_avx512 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ASE/3.22.1-gfbf-2022b | x | x | x | x | x | x | x | x | x | x | x | x | x |
ASE/3.22.1-gfbf-2022b¶
This is a list of extensions included in the module:
ase-3.22.1, ase-ext-20.9.0, pytest-mock-3.8.2