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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
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.
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]
Deneb [6] – graphical user interface (GUI) for SIESTA, VASP, QE, etc., DFT calculation packages; Enalos Cloud Platform – a cloud platform containing tools for the digital construction of energy minimized nanotubes and ellipsoidal nanoparticles and the calculation of their atomistic descriptors.
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]
Quantum ESPRESSO (Quantum Open-Source Package for Research in Electronic Structure, Simulation, and Optimization; QE) [2] [3] is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License.
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.