CIF2Cell 1.2.10-GCCcore-12.2.0

CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files.

Accessing CIF2Cell 1.2.10-GCCcore-12.2.0

To load the module for CIF2Cell 1.2.10-GCCcore-12.2.0 please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2022b
module load CIF2Cell/1.2.10-GCCcore-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 CIF2Cell website.

Dependencies

This version of CIF2Cell has a direct dependency on: GCCcore/12.2.0 PyCifRW/4.4.2-GCCcore-12.2.0 Python/2.7.18-GCCcore-12.2.0-bare

Last modified on 30th October 2024