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2 QuanPol is a full spectrum and seamless (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM package integrated in GAMESS-US. [ 8 ] 10 Through CRYSCOR Archived 2019-12-26 at the Wayback Machine program.
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]
SICP has been influential in computer science education, and several later books have been inspired by its style. Structure and Interpretation of Classical Mechanics (SICM), another book that uses Scheme as an instructional element, by Gerald Jay Sussman and Jack Wisdom; Software Design for Flexibility, by Chris Hanson and Gerald Jay Sussman
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.
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.
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.
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.
Conda: a package manager for open data science platform of the Python and R; CPAN: a programming library and package manager for Perl; CRAN: a programming library and package manager for R; CTAN: a package manager for TeX; Docker: Docker, a system for managing containers, serves as a package manager for deploying containerized applications