math
ELPA
Package description
Eigenvalue SoLvers for Petaflop-Applications .
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Eigen
Package description
Eigen is a C++ template library for linear algebra: matrices, vectors, numerical solvers, and related algorithms.
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GEOS
Package description
GEOS (Geometry Engine - Open Source) is a C++ port of the Java Topology Suite (JTS)
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GMP
Package description
GMP is a free library for arbitrary precision arithmetic, operating on signed integers, rational numbers, and floating point numbers.
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ISL
Package description
isl is a library for manipulating sets and relations of integer points bounded by linear constraints.
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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
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Keras
Package description
Keras is a deep learning API written in Python, running on top of the machine learning platform TensorFlow.
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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.
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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.
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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.
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MPFR
Package description
The MPFR library is a C library for multiple-precision floating-point computations with correct rounding.
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Qhull
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.
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ScaFaCoS
Package description
ScaFaCoS is a library of scalable fast coulomb solvers.
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SpectrA
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.
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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.
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Transformers
https://github.com/huggingface/transformers
Package description
State-of-the-art Natural Language Processing for PyTorch and TensorFlow 2.0
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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.
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einops
Package description
Flexible and powerful tensor operations for readable and reliable code. Supports numpy, pytorch, tensorflow, jax, and others.
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gmpy2
https://github.com/aleaxit/gmpy
Package description
GMP/MPIR, MPFR, and MPC interface to Python 2.6+ and 3.x
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krbalancing
https://github.com/deeptools/Knight-Ruiz-Matrix-balancing-algorithm
Package description
A C++ extension for Python which computes K.R. balanced matrices.
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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).
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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.
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molmod
https://molmod.github.io/molmod/
Package description
MolMod is a Python library with many compoments that are useful to write molecular modeling programs.
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ncdf4
https://cran.r-project.org/web/packages/ncdf4
Package description
ncdf4: Interface to Unidata netCDF (version 4 or earlier) format data files
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sympy
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.