ULaMDyn 1.1.1-foss-2023a

There is a newer install of ULaMDyn

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-2023a

To load the module for ULaMDyn 1.1.1-foss-2023a please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2023a
module load ULaMDyn/1.1.1-foss-2023a

BEAR Apps Version

2023a

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 0.23.1.post0
• 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-2023a foss/2023a h5py/3.9.0-foss-2023a numba/0.58.1-foss-2023a pybind11/2.11.1-GCCcore-12.3.0 Python/3.11.3-GCCcore-12.3.0 Python-bundle-PyPI/2023.06-GCCcore-12.3.0 scikit-learn/1.3.1-gfbf-2023a SciPy-bundle/2023.07-gfbf-2023a tqdm/4.66.1-GCCcore-12.3.0

Required By

This version of ULaMDyn is a direct dependent of: mol-CSPy/v1.1.4-foss-2023a

Other Versions

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

Last modified on 27th November 2025