ULaMDyn 1.1.1-foss-2024a

ULaMDyn is a python package designed to provide a set of methods for the preprocessing, statistical, and unsupervised learning analysis of molecular data sets generated from nonadiabatic dynamics simulations. The program makes use of popular data analysis and machine learning libraries (accessible through the PyPI repository), as well as domain-specific libraries.

Accessing ULaMDyn 1.1.1-foss-2024a

To load the module for ULaMDyn 1.1.1-foss-2024a please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2024a
module load ULaMDyn/1.1.1-foss-2024a

BEAR Apps Version

2024a

Architectures

EL8-emeraldrapids — EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two parts: OS-CPU. The OS used 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.

Extensions

• dscribe 2.1.1
• modin 0.33.1
• rmsd 1.6.2
• sparse 0.16.0
• tslearn 0.6.3
• ULaMDyn 1.1.1

More Information

For more information visit the ULaMDyn website.

Dependencies

This version of ULaMDyn has a direct dependency on: ASE/3.24.0-gfbf-2024a foss/2024a h5py/3.12.1-foss-2024a numba/0.60.0-foss-2024a pybind11/2.12.0-GCC-13.3.0 Python/3.12.3-GCCcore-13.3.0 Python-bundle-PyPI/2024.06-GCCcore-13.3.0 scikit-learn/1.5.2-gfbf-2024a SciPy-bundle/2024.05-gfbf-2024a tqdm/4.66.5-GCCcore-13.3.0

Last modified on 18th July 2025