Quantum ESPRESSO is a suite for electronic-structure calculations and materials modelling using density-functional theory, plane waves and pseudopotentials.
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Tag: Fortran
OpenMolcas – multiconfigurational quantum chemistry package
OpenMolcas is a quantum chemistry package centred on multiconfigurational electronic-structure methods including CASSCF and CASPT2.
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MOPAC – semiempirical quantum chemistry package
MOPAC is a semiempirical quantum chemistry package for fast molecular and materials calculations, geometry optimisation and reaction studies.
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DFTB+ – fast quantum mechanical atomistic simulations
DFTB+ performs fast electronic-structure calculations for molecules and periodic materials, including dynamics, transport and solvation.
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Developer of the Week: Matthew Forrester Wolffe
Matthew Forrester Wolffe has one of those GitHub profiles that immediately caught my attention.
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fortsh – shell written in Fortran
fortsh is an experimental POSIX-compatible command shell written in modern Fortran.
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DAMASK – Düsseldorf Advanced Material Simulation Kit
DAMASK is a unified multiphysics crystal plasticity simulation package.
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fpm – Fortran Package Manager
Fortran Package Manager is a package manager and build system for Fortran. It aims to improve the user experience of Fortran programmers.
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fortty – terminal emulator
fortty is a new GPU-accelerated terminal emulator.
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fuss – quick staging dirty git files
fuss is an interactive tree utility for complete git workflows, written in modern Fortran.
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ferp – grep clone
ferp aims to be a clone of grep, but written in modern Fortran.
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Fortress – file explorer with git niceties
Fortress is a command-line file explorer written in modern Fortran with fzf integration and git binds for fast staging and committing.
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facsimile – terminal text editor
facsimile is a terminal text editor written in Fortran. It offers VSCode-style keybindings.
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fortbite – command-line calculator
fortbite is a command-line calculator written in Fortran that handles arbitrary precision arithmetic, complex numbers, and matrices.
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WSJT-X is designed for weak-signal digital communication by amateur radio
WSJT-X implements amateur radio communication protocols or “modes” called FT4, FT8, JT4, JT9, JT65, QRA64, ISCAT, MSK144, and WSPR
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ParaView – post-processing visualization engine
ParaView is a scientific data visualisation application with interactive 3D analysis, advanced filters, Python scripting and animations.
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McXtrace – Monte Carlo Xray Tracing
McXtrace is a general Monte Carlo ray-tracing software for simulation X-ray beamlines and experiments.
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Octopus – scientific program aimed at the ab initio virtual experimentation
Octopus is a free and open source computer package aimed at the simulation of the electron-ion dynamics of finite systems.
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Elmer – multiphysical simulation software
Elmer is a very mature multiphysical simulation software with development starting in 1995.
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Orac – OpenMP/MPI molecular dynamics engine
Orac simulates solvated biomolecules using molecular dynamics, with replica exchange, metadynamics and parallel enhanced sampling.
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