kinbot 2.2.3-foss-2023a

Automated reaction pathway search for gas-phase molecules

Accessing kinbot 2.2.3-foss-2023a

To load the module for kinbot 2.2.3-foss-2023a please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2023a
module load kinbot/2.2.3-foss-2023a

BEAR Apps Version

2023a

Architectures

EL8-cascadelake — EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two part: 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

• kinbot 2.2.3
• rmsd 1.6.1
• sella 2.3.5

More Information

For more information visit the kinbot website.

Dependencies

This version of kinbot has a direct dependency on: ASE/3.23.0-gfbf-2023a foss/2023a jax/0.4.25-gfbf-2023a matplotlib/3.7.2-gfbf-2023a networkx/3.1-gfbf-2023a OpenBabel/3.1.1-gompi-2023a Pillow/10.0.0-GCCcore-12.3.0 Python/3.11.3-GCCcore-12.3.0 Python-bundle-PyPI/2023.06-GCCcore-12.3.0 pyvis/0.3.1-foss-2023a RDKit/2024.03.3-foss-2023a SciPy-bundle/2023.07-gfbf-2023a tqdm/4.66.1-GCCcore-12.3.0

Other Versions

These versions of kinbot 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 11th December 2024