mctc-lib 0.3.1-GCC-12.2.0

There is a newer install of mctc-lib

Common tool chain for working with molecular structure data in various applications. This library provides a unified way to perform operations on molecular structure data, like reading and writing to common geometry file formats.

Accessing mctc-lib 0.3.1-GCC-12.2.0

To load the module for mctc-lib 0.3.1-GCC-12.2.0 please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2022b
module load mctc-lib/0.3.1-GCC-12.2.0

BEAR Apps Version

2022b

Architectures

EL8-cascadelake — 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.

More Information

For more information visit the mctc-lib website.

Dependencies

This version of mctc-lib has a direct dependency on: GCC/12.2.0 json-fortran/8.3.0-GCC-12.2.0

Required By

This version of mctc-lib is a direct dependent of: CREST/3.0.1-gfbf-2022b dftd4/3.4.0-gfbf-2022b mstore/0.2.0-GCC-12.2.0 multicharge/0.2.0-gfbf-2022b PlotMS/6.2.0-GCC-12.2.0 QCxMS/5.2.1-gfbf-2022b tblite/0.2.1-gfbf-2022b

Other Versions

These versions of mctc-lib 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 10th May 2024