BEAR Applications

aenet 2.0.4-foss-2019b-Python-3.7.4

There is a newer version of aenet

The Atomic Energy NETwork (aenet) package is a collection of tools for the construction and application of atomic interaction potentials based on artificial neural networks (ANN). The aenet code allows the accurate interpolation of structural energies, e.g., from electronic structure calculations, using ANNs. ANN potentials generated with aenet can then be used in larger scale atomistic simulations and in situations where extensive sampling is required, e.g., in molecular dynamics or Monte-Carlo simulations.

Accessing aenet 2.0.4-foss-2019b-Python-3.7.4

To load the module for aenet 2.0.4-foss-2019b-Python-3.7.4 please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):

module load aenet/2.0.4-foss-2019b-Python-3.7.4

BEAR Apps Version

2019b

Architectures

EL8-cascadelake — EL8-haswell — Ubuntu20.04-haswell

The listed architectures consist of two part: OS-CPU.

• BlueBEAR: The OS used on BlueBEAR is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.
• BEAR and CaStLeS Cloud VMs: These VMs can have one of two OSes. Those with access to a BEAR Cloud or CaStLeS VM should check that the listed architectures for an application include the OS of VM being used. The VMs, irrespective of OS, will use the haswell CPU type.

More Information

For more information visit the aenet website.

Dependencies

This version of aenet has a direct dependency on: ASE/3.19.1-foss-2019b-Python-3.7.4 foss/2019b Python/3.7.4-GCCcore-8.3.0 SciPy-bundle/2019.10-foss-2019b-Python-3.7.4

Other Versions

These versions of aenet are available on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 21st July 2020