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ELPA

🔗 https://elpa.rzg.mpg.de

Package description

Eigenvalue SoLvers for Petaflop-Applications .

Use latest version

module load ELPA

Use specific version

module load ELPA/2021.05.001-foss-2021b

Eigen

🔗 https://eigen.tuxfamily.org

Package description

Eigen is a C++ template library for linear algebra: matrices, vectors, numerical solvers, and related algorithms.

Use latest version

module load Eigen

Use specific version

module load Eigen/3.3.7
module load Eigen/3.3.8-GCCcore-10.2.0
module load Eigen/3.3.9-GCCcore-10.3.0
module load Eigen/3.3.9-GCCcore-11.2.0
module load Eigen/3.4.0-GCCcore-11.2.0
module load Eigen/3.4.0-GCCcore-11.3.0
module load Eigen/3.4.0-GCCcore-12.2.0
module load Eigen/3.4.0-GCCcore-12.3.0
module load Eigen/3.4.0-GCCcore-13.2.0

GEOS

🔗 https://trac.osgeo.org/geos

Package description

GEOS (Geometry Engine - Open Source) is a C++ port of the Java Topology Suite (JTS)

Use latest version

module load GEOS

Use specific version

module load GEOS/3.9.1-GCC-11.2.0
module load GEOS/3.10.3-GCC-11.3.0
module load GEOS/3.11.1-GCC-12.2.0
module load GEOS/3.12.0-GCC-12.3.0
module load GEOS/3.12.1-GCC-13.2.0

GMP

🔗 https://gmplib.org/

Package description

GMP is a free library for arbitrary precision arithmetic, operating on signed integers, rational numbers, and floating point numbers.

Use latest version

module load GMP

Use specific version

module load GMP/6.1.2-GCCcore-8.3.0
module load GMP/6.2.0-GCCcore-10.2.0
module load GMP/6.2.1-GCCcore-10.3.0
module load GMP/6.2.1-GCCcore-11.2.0
module load GMP/6.2.1-GCCcore-11.3.0
module load GMP/6.2.1-GCCcore-12.2.0
module load GMP/6.3.0-GCCcore-13.2.0

ISL

🔗 http://isl.gforge.inria.fr/

Package description

isl is a library for manipulating sets and relations of integer points bounded by linear constraints.

Use latest version

module load ISL

Use specific version

module load ISL/0.24-GCCcore-11.2.0

JAGS

🔗 http://mcmc-jags.sourceforge.net/

Package description

JAGS is Just Another Gibbs Sampler. It is a program for analysis of Bayesian hierarchical models using Markov Chain Monte Carlo (MCMC) simulation

Use latest version

module load JAGS

Use specific version

module load JAGS/4.3.1-foss-2022a

Keras

🔗 https://keras.io/

Package description

Keras is a deep learning API written in Python, running on top of the machine learning platform TensorFlow.

Use latest version

module load Keras

Use specific version

module load Keras/2.4.3-foss-2020b
module load Keras/2.4.3-fosscuda-2020b

MATLAB

🔗 https://www.mathworks.com/products/matlab

Package description

MATLAB is a high-level language and interactive environment that enables you to perform computationally intensive tasks faster than with traditional programming languages such as C, C++, and Fortran.

Use latest version

module load MATLAB

Use specific version

module load MATLAB/2020b
module load MATLAB/2022b

METIS

🔗 http://glaros.dtc.umn.edu/gkhome/metis/metis/overview

Package description

METIS is a set of serial programs for partitioning graphs, partitioning finite element meshes, and producing fill reducing orderings for sparse matrices. The algorithms implemented in METIS are based on the multilevel recursive-bisection, multilevel k-way, and multi-constraint partitioning schemes.

Use latest version

module load METIS

Use specific version

module load METIS/5.1.0-GCCcore-11.3.0
module load METIS/5.1.0-GCCcore-12.2.0

MPC

🔗 http://www.multiprecision.org/

Package description

Gnu Mpc is a C library for the arithmetic of complex numbers with arbitrarily high precision and correct rounding of the result. It extends the principles of the IEEE-754 standard for fixed precision real floating point numbers to complex numbers, providing well-defined semantics for every operation. At the same time, speed of operation at high precision is a major design goal.

Use latest version

module load MPC

Use specific version

module load MPC/1.2.1-GCCcore-11.2.0
module load MPC/1.2.1-GCCcore-11.3.0

MPFR

🔗 https://www.mpfr.org

Package description

The MPFR library is a C library for multiple-precision floating-point computations with correct rounding.

Use latest version

module load MPFR

Use specific version

module load MPFR/4.1.0-GCCcore-10.2.0
module load MPFR/4.1.0-GCCcore-10.3.0
module load MPFR/4.1.0-GCCcore-11.2.0
module load MPFR/4.1.0-GCCcore-11.3.0
module load MPFR/4.2.0-GCCcore-12.2.0
module load MPFR/4.2.1-GCCcore-13.2.0

Qhull

🔗 http://www.qhull.org

Package description

Qhull computes the convex hull, Delaunay triangulation, Voronoi diagram, halfspace intersection about a point, furthest-site Delaunay triangulation, and furthest-site Voronoi diagram. The source code runs in 2-d, 3-d, 4-d, and higher dimensions. Qhull implements the Quickhull algorithm for computing the convex hull.

Use latest version

module load Qhull

Use specific version

module load Qhull/2020.2-GCCcore-10.3.0
module load Qhull/2020.2-GCCcore-11.2.0
module load Qhull/2020.2-GCCcore-11.3.0
module load Qhull/2020.2-GCCcore-12.2.0
module load Qhull/2020.2-GCCcore-12.3.0
module load Qhull/2020.2-GCCcore-13.2.0

ScaFaCoS

🔗 http://www.scafacos.de/

Package description

ScaFaCoS is a library of scalable fast coulomb solvers.

Use latest version

module load ScaFaCoS

Use specific version

module load ScaFaCoS/1.0.1-foss-2020b

SpectrA

🔗 https://spectralib.org/

Package description

Spectra stands for Sparse Eigenvalue Computation Toolkit as a Redesigned ARPACK. It is a C++ library for large scale eigenvalue problems, built on top of Eigen, an open source linear algebra library.

Use latest version

module load SpectrA

Use specific version

module load SpectrA/1.0.1-GCCcore-11.2.0

Theano

🔗 https://deeplearning.net/software/theano

Package description

Theano is a Python library that allows you to define, optimize, and evaluate mathematical expressions involving multi-dimensional arrays efficiently.

Use latest version

module load Theano

Use specific version

module load Theano/1.1.2-foss-2020b-PyMC
module load Theano/1.1.2-fosscuda-2020b-PyMC

Transformers

🔗 https://github.com/huggingface/transformers

Package description

State-of-the-art Natural Language Processing for PyTorch and TensorFlow 2.0

Use latest version

module load Transformers

Use specific version

module load Transformers/4.24.0-foss-2022a
module load Transformers/4.30.2-foss-2022b

Voro++

🔗 http://math.lbl.gov/voro++/

Package description

Voro++ is a software library for carrying out three-dimensional computations of the Voronoi tessellation. A distinguishing feature of the Voro++ library is that it carries out cell-based calculations, computing the Voronoi cell for each particle individually. It is particularly well-suited for applications that rely on cell-based statistics, where features of Voronoi cells (eg. volume, centroid, number of faces) can be used to analyze a system of particles.

Use latest version

module load Voro++

Use specific version

module load Voro++/0.4.6-GCCcore-10.2.0

einops

🔗 https://einops.rocks/

Package description

Flexible and powerful tensor operations for readable and reliable code. Supports numpy, pytorch, tensorflow, jax, and others.

Use latest version

module load einops

Use specific version

module load einops/0.4.1-GCCcore-10.3.0
module load einops/0.4.1-GCCcore-11.3.0

gmpy2

🔗 https://github.com/aleaxit/gmpy

Package description

GMP/MPIR, MPFR, and MPC interface to Python 2.6+ and 3.x

Use latest version

module load gmpy2

Use specific version

module load gmpy2/2.1.2-GCC-11.3.0

krbalancing

🔗 https://github.com/deeptools/Knight-Ruiz-Matrix-balancing-algorithm

Package description

A C++ extension for Python which computes K.R. balanced matrices.

Use latest version

module load krbalancing

Use specific version

module load krbalancing/0.5.0b0-GCCcore-11.3.0

libxsmm

🔗 https://github.com/hfp/libxsmm

Package description

LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications targeting Intel Architecture (x86).

Use latest version

module load libxsmm

Use specific version

module load libxsmm/1.17-GCC-11.2.0
module load libxsmm/1.17-GCC-11.3.0

magma

🔗 https://icl.cs.utk.edu/magma/

Package description

The MAGMA project aims to develop a dense linear algebra library similar to LAPACK but for heterogeneous/hybrid architectures, starting with current Multicore+GPU systems.

Use latest version

module load magma

Use specific version

module load magma/2.5.4-fosscuda-2020b
module load magma/2.6.1-foss-2021a-CUDA-11.3.1
module load magma/2.6.2-foss-2021b-CUDA-11.5.2
module load magma/2.6.2-foss-2022a-CUDA-11.7.0

molmod

🔗 https://molmod.github.io/molmod/

Package description

MolMod is a Python library with many compoments that are useful to write molecular modeling programs.

Use latest version

module load molmod

Use specific version

module load molmod/1.4.8-foss-2020b

ncdf4

🔗 https://cran.r-project.org/web/packages/ncdf4

Package description

ncdf4: Interface to Unidata netCDF (version 4 or earlier) format data files

Use latest version

module load ncdf4

Use specific version

module load ncdf4/1.17-foss-2020b-R-4.0.3

sympy

🔗 https://sympy.org/

Package description

SymPy is a Python library for symbolic mathematics. It aims to become a full-featured computer algebra system (CAS) while keeping the code as simple as possible in order to be comprehensible and easily extensible. SymPy is written entirely in Python and does not require any external libraries.

Use latest version

module load sympy

Use specific version

module load sympy/1.10.1-foss-2022a