mol-CSPy v1.1.4-foss-2023a

the Day group crystal structure prediction software library and programs.

Accessing mol-CSPy v1.1.4-foss-2023a

To load the module for mol-CSPy v1.1.4-foss-2023a please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2023a
module load mol-CSPy/v1.1.4-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

• amqp 5.2.0
• billiard 4.2.2
• celery 5.4.0
• chainmap 1.0.3
• click_didyoumean 0.3.1
• click_plugins 1.1.1.2
• click_repl 0.3.0
• kombu 5.4.1
• mol-CSPy-v1.1.4
• msgpack_numpy 0.4.8
• prompt_toolkit 3.0.52
• vine 5.1.0

More Information

For more information visit the mol-CSPy website.

Dependencies

This version of mol-CSPy has a direct dependency on: dask/2023.12.1-foss-2023a DMACRYS/2.3.1.1-GCCcore-12.3.0 foss/2023a GDMA/2.3.3_20230603-GCC-12.3.0 HDBSCAN/0.8.38.post1-foss-2023a MOLPAK/26oct2010-GCC-12.3.0 mpi4py/3.1.4-gompi-2023a MULFIT/2.1.03-GCCcore-12.3.0 NEIGHCRYS/2.3.1.1-GCCcore-12.3.0 networkx/3.1-gfbf-2023a paramiko/3.2.0-GCCcore-12.3.0 pymatgen/2023.12.18-foss-2023a Python/3.11.3-GCCcore-12.3.0 RDKit/2024.03.3-foss-2023a Rtree/1.2.0-GCCcore-12.3.0 Seaborn/0.13.2-gfbf-2023a spglib/2.5.0-GCCcore-12.3.0 SQLite/3.42.0-GCCcore-12.3.0 sympy/1.12-gfbf-2023a ULaMDyn/1.1.1-foss-2023a

Last modified on 27th November 2025