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Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry.Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods.
CUDA is designed to work with programming languages such as C, C++, Fortran and Python. This accessibility makes it easier for specialists in parallel programming to use GPU resources, in contrast to prior APIs like Direct3D and OpenGL , which require advanced skills in graphics programming. [ 7 ]
CuPy is an open source library for GPU-accelerated computing with Python programming language, providing support for multi-dimensional arrays, sparse matrices, and a variety of numerical algorithms implemented on top of them. [3]
Cheminformatics toolkits are notable software development kits that allow cheminformaticians to develop custom computer applications for use in virtual screening, chemical database mining, and structure-activity studies.
Uses fast SIMD instructions (SSE) to accelerate alignment calculations on CPU. If available, alignments are computed on GPU (using OpenCL/CUDA) further reducing runtime 20-50%. Yes No Yes Yes, POSIX Threads, OpenCL/CUDA, SSE Free [48] 2013 Omixon Variant Toolkit Includes highly sensitive and highly accurate tools for detecting SNPs and indels.
The computations are offloaded to the GPUs through either the low-level or the high-level API introduced with CUDA. CUDA is only available for Nvidia's graphics products. Nvidia OptiX is part of Nvidia GameWorks. OptiX is a high-level, or "to-the-algorithm" API, meaning that it is designed to encapsulate the entire algorithm of which ray ...
SageMath is a large mathematical software application which integrates the work of nearly 100 free software projects and supports linear algebra, combinatorics, numerical mathematics, calculus, and more. [17] SciPy, [18] [19] [20] a large BSD-licensed library of scientific tools. De facto standard for scientific computations in Python.
Python-based Simulations of Chemistry Framework (PySCF) is an ab initio computational chemistry program natively implemented in Python program language. [ 1 ] [ 2 ] The package aims to provide a simple, light-weight and efficient platform for quantum chemistry code developing and calculation.