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Go was designed at Google in 2007 to improve programming productivity in an era of multicore, networked machines and large codebases. [22] The designers wanted to address criticisms of other languages in use at Google, but keep their useful characteristics: [23]
Package License † Language Input Output ezSpectra [5] [6] Free C++ Interfaces with Q-Chem and other packages Franck-Condon factors, photoionization cross-sections, photoelectron angular distributions, magnetic properties Libwfa [7] Free C++ Interfaces with Q-Chem and MOLCAS
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.
In computer science, compare-and-swap (CAS) is an atomic instruction used in multithreading to achieve synchronization. It compares the contents of a memory location with a given value and, only if they are the same, modifies the contents of that memory location to a new given value. This is done as a single atomic operation.
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
The authors of Go! describe it as "a multi-paradigm programming language that is oriented to the needs of programming secure, production quality and agent-based applications. It is multi-threaded, strongly typed and higher order (in the functional programming sense). It has relation, function and action procedure definitions.
It is an open-source cross-platform integrated development environment (IDE) for scientific programming in the Python language.Spyder integrates with a number of prominent packages in the scientific Python stack, including NumPy, SciPy, Matplotlib, pandas, IPython, SymPy and Cython, as well as other open-source software.
QuantumATK (formerly Atomistix ToolKit or ATK) is a commercial software for atomic-scale modeling and simulation of nanosystems. The software was originally developed by Atomistix A/S, and was later acquired by QuantumWise following the Atomistix bankruptcy. [1] QuantumWise was then acquired by Synopsys in 2017. [2]