Software Installation Guide¶

This guide provides instructions for installing commonly used scientific software packages on the PERUN cluster using Conda environments.

Overview¶

All software installations should be performed within Conda environments to ensure:

Isolated dependencies for different projects
Reproducible environments across computing sessions
No conflicts with system libraries or other projects

Tip — Create a Dedicated Environment

Before installing any software, create a new Conda environment:

    conda create -n myproject python=3.11
    conda activate myproject

Linear Algebra Libraries¶

BLAS (Basic Linear Algebra Subprograms)¶

BLAS provides standard building blocks for performing basic vector and matrix operations.

Installation:

conda install conda-forge::blas

Version Information

Latest version: 2.307

LAPACK (Linear Algebra PACKage)¶

LAPACK is a library of high-performance linear algebra routines for solving systems of linear equations, eigenvalue problems, and singular value decomposition.

Installation:

conda install conda-forge::lapack

Version Information

Latest version: 3.11.0

ScaLAPACK (Scalable LAPACK)¶

ScaLAPACK is a library of high-performance linear algebra routines for parallel distributed memory machines. It extends LAPACK to distributed-memory architectures.

Installation:

conda install conda-forge::scalapack

Version Information

Latest version: 2.2.0

Interactive Computing¶

Jupyter¶

Jupyter is a metapackage that installs all Jupyter components including JupyterLab, Jupyter Notebook, and related tools for interactive computing.

Installation:

conda install anaconda::jupyter

Version Information

Latest version: 1.1.1

Quantum Chemistry¶

Psi4¶

Psi4 is an open-source quantum chemistry package written in C++ and driven by Python, designed for efficient and accurate electronic structure calculations.

Installation:

conda install conda-forge::psi4

Version Information

Latest version: 1.10

Example — Basic Psi4 Usage

    import psi4

    psi4.set_memory('8 GB')
    psi4.set_num_threads(4)

    # Define molecule
    mol = psi4.geometry("""
    O
    H 1 0.96
    H 1 0.96 2 104.5
    """)

    # Run calculation
    energy = psi4.energy('scf/cc-pvdz')