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EnvironmentNotes
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wannier90-1.2Wannier90- A Tool for Obtaining Maximally-Localised Wannier Functions A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt and N. Marzari Comput. Phys. Commun. 178, 685 (2008)
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jmol-11.4.0Jmol- an open-source Java viewer for chemical structures in 3D with features for chemicals, crystals, materials and biomolecules
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jmol-12.0.21Jmol- an open-source Java viewer for chemical structures in 3D with features for chemicals, crystals, materials and biomolecules
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jmol-14.20.5Jmol- an open-source Java viewer for chemical structures in 3D with features for chemicals, crystals, materials and biomolecules
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phasefield-2.1.1PRISMS-PF - An Open-Source Phase-Field Modeling Framework
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phasefield-2.1PRISMS-PF - An Open-Source Phase-Field Modeling Framework
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gmsh-2.5.0Gmsh is a 3D finite element grid generator with a build-in CAD engine and post-processor. Its design goal is to provide a fast, light and user-friendly meshing tool with parametric input and advanced visualization capabilities. Gmsh is built around four modules: geometry, mesh, solver and post-processing. The specification of any input to these modules is done either interactively using the graphical user interface or in ASCII text files using Gmsh's own scripting language.
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gmsh-3.0.6Gmsh is a 3D finite element grid generator with a build-in CAD engine and post-processor. Its design goal is to provide a fast, light and user-friendly meshing tool with parametric input and advanced visualization capabilities. Gmsh is built around four modules: geometry, mesh, solver and post-processing. The specification of any input to these modules is done either interactively using the graphical user interface or in ASCII text files using Gmsh's own scripting language.
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hyperspy-0.7.3HyperSpy: multidimensional data analysis toolbox
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hyperspy-0.8HyperSpy: multidimensional data analysis toolbox
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pimc-r19PIMC - Path integral Monte Carlo powered by pi
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qstem-2.30QSTEM: Open-Source Path Integral QMC Quantitative TEM/STEM Simulations
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geomview-1.9.4Geomview is an interactive 3D viewing program for Unix. Geomview lets you view and manipulate three-dimensional objects: you use the mouse to rotate, translate, zoom in and out, and so on.
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abinit-5.4.4ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis.
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abinit-6.12.3ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis.
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adms-2.3.1ADMS is a code generator that converts electrical compact device models specified in high-level description language into ready-to-compile c code for the API of spice simulators.
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adms-2.3.4ADMS is a code generator that converts electrical compact device models specified in high-level description language into ready-to-compile c code for the API of spice simulators.
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ahkab-0.18a SPICE-like electronic circuit simulator written in Python
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anaconda-1.9.2Python distribution for large-scale data processing, predictive analytics, and scientific computing.
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anaconda-2.0.1Python distribution for large-scale data processing, predictive analytics, and scientific computing.
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anaconda-2.1.0Python distribution for large-scale data processing, predictive analytics, and scientific computing.
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anaconda-2.3.0Python distribution for large-scale data processing, predictive analytics, and scientific computing.
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anaconda2-4.1Python distribution for large-scale data processing, predictive analytics, and scientific computing.
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anaconda2-4.4Python distribution for large-scale data processing, predictive analytics, and scientific computing.
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anaconda-2.5.0Python distribution for large-scale data processing, predictive analytics, and scientific computing.
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anaconda2-5.1Python distribution for large-scale data processing, predictive analytics, and scientific computing.
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anaconda2-devAnaconda is a package manager, an environment manager, a Python distribution, and a collection of over 1,000+ open source packages.
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anaconda3-4.1Python distribution for large-scale data processing, predictive analytics, and scientific computing.
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anaconda3-4.4Python distribution for large-scale data processing, predictive analytics, and scientific computing.
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anaconda3-5.1Python distribution for large-scale data processing, predictive analytics, and scientific computing.
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anaconda3-devAnaconda is a package manager, an environment manager, a Python distribution, and a collection of over 1,000+ open source packages.
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anaconda-6Anaconda is a package manager, an environment manager, a Python distribution, and a collection of over 1,000+ open source packages.
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anaconda-6cc3dAnaconda is a package manager, an environment manager, a Python distribution, and a collection of over 1,000+ open source packages.
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anaconda-6mooseAnaconda is a package manager, an environment manager, a Python distribution, and a collection of over 1,000+ open source packages.
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anaconda-6psi4Anaconda is a package manager, an environment manager, a Python distribution, and a collection of over 1,000+ open source packages.
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anaconda-7Anaconda is a package manager, an environment manager, a Python distribution, and a collection of over 1,000+ open source packages.
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armadillo-6.200.4Armadillo is a high quality C++ linear algebra library, aiming towards a good balance between speed and ease of use.
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arpack-mpich2-1.3-gnu-4.7.2ARPACK is a collection of Fortran77 subroutines designed to solve large scale eigenvalue problems.
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arpack-mpich2-1.3-intel-14.0.0ARPACK is a collection of Fortran77 subroutines designed to solve large scale eigenvalue problems.
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assimp-3.1.1Open Asset Import Library
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aster-10.3.0.3Analysis of Structures and Thermodynamics for Studies & Research
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aster-13.4.0.3Analysis of Structures and Thermodynamics for Studies & Research
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atat-3.36The Alloy-Theoretic Automated Toolkit
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atomsk-b0.10.6The Swiss-army knife of atomic simulations
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atomsk-b0.8.7The Swiss-army knife of atomic simulations
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avogadro-1.1.0Avogadro is an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture.
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berkeleygw-1178Quasiparticle and Optical Excitations
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berkeleygw-395Quasiparticle and Optical Excitations
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binvox-1.21binvox is a straight-forward program that reads a 3D model file, rasterizes it into a binary 3D voxel grid, and writes the resulting voxel file. binvox is not supported by nanoHUB, contact the authors directly with any questions or problems
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biopython-1.55Biopython is a set of freely available tools for biological computation written in Python by an international team of developers. It is a distributed collaborative effort to develop Python libraries and applications which address the needs of current and future work in bioinformatics. The source code is made available under the Biopython License, which is extremely liberal and compatible with almost every license in the world. We work along with the Open Bioinformatics Foundation, who generously host our website, bug tracker, and mailing lists.
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bison-2.6.5Bison is a general-purpose parser generator that converts an annotated context-free grammar into a deterministic LR or generalized LR (GLR) parser employing LALR(1) parser tables. As an experimental feature, Bison can also generate IELR(1) or canonical LR(1) parser tables. Once you are proficient with Bison, you can use it to develop a wide range of language parsers, from those used in simple desk calculators to complex programming languages.
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blender-2.70aBlender is a free and open source 3D animation suite. It supports the entirety of the 3D pipeline--modeling, rigging, animation, simulation, rendering, compositing and motion tracking, even video editing and game creation.
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blitz-0.9-intel-14.0.0Blitz provides an n-dimensional array class for C++ with integral, floating, complex, and well-behaved, user-defined types.
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boost-1.43-gnu-4.7.2C++ libraries
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boost-1.54.0Boost 1.54.0
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boost-1.62.0Boost 1.62.0
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boost-1.62.0-mpich2-1.3-gnu-4.7.2C++ libraries
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boost-1.62.0-openmpi-1.6.3-gnu-4.7.2C++ libraries
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cadnano2-20170106cadnano simplifies and enhances the process of designing three-dimensional DNA origami nanostructures.
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cadnano2-2.2.0cadnano simplifies and enhances the process of designing three-dimensional DNA origami nanostructures.
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calculix-2.6Three-Dimensional Structural Finite Element Program
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cgal-4.4The Computational Geometry Algorithms Library (CGAL), offers data structures and algorithms like triangulations (2D constrained triangulations, and Delaunay triangulations and periodic triangulations in 2D and 3D), Voronoi diagrams (for 2D and 3D points, 2D additively weighted Voronoi diagrams, and segment Voronoi diagrams), polygons (Boolean operations, offsets, straight skeleton), polyhedra (Boolean operations), arrangements of curves and their applications (2D and 3D envelopes, Minkowski sums), mesh generation (2D Delaunay mesh generation and 3D surface and volume mesh generation, skin surfaces), geometry processing (surface mesh simplification, subdivision and parameterization, as well as estimation of local differential properties, and approximation of ridges and umbilics), alpha shapes, convex hull algorithms (in 2D, 3D and dD), search structures (kd trees for nearest neighbor search, and range and segment trees), interpolation (natural neighbor interpolation and placement of streamlines), shape analysis, fitting, and distances (smallest enclosing sphere of points or spheres, smallest enclosing ellipsoid of points, principal component analysis), and kinetic data structures.
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cimg-1.6.7The CImg Library is a small, open-source, and modern C++ toolkit for image processing.
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citrination-client-2.0.0implementation of the Citrination API
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cmake-2.8.11.2CMAKE 2.8.11.2
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cmake-2.8.12the cross-platform, open-source build system
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cmake-3.6.3the cross-platform, open-source build system
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compucell3d-4.1.1CompuCell3D is a flexible scriptable modeling environment, which allows the rapid construction of sharable Virtual Tissue in silico simulations of a wide variety of multi-scale, multi-cellular problems including angiogenesis, bacterial colonies, cancer, developmental biology, evolution, the immune system, tissue engineering, toxicology and even non-cellular soft materials.
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cython-0.25The Cython compiler for writing C extensions for the Python language.
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dakota-6.4Mathematical and statistical methods to assist scientists and engineers assess and improve the accuracy of computational methods
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ddscat-7.3.0_130527Discrete Dipole Approximation Scattering (DDSCAT) code
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dealii-8.5.1A C++ software library supporting the creation of finite element codes and an open community of users and developers.
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dealii-9.0.0A C++ software library supporting the creation of finite element codes and an open community of users and developers.
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dealii-9.0.1A C++ software library supporting the creation of finite element codes and an open community of users and developers.
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dill-0.2.5serialize all of python (almost)
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eigen-2.0.16C++ Matrix template system
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eigen-3.2.10C++ Matrix template system
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emacsInvoke the emacs editor by default.
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enum34-1.1.6An enumeration is a set of symbolic names (members) bound to unique, constant values. Within an enumeration, the members can be compared by identity, and the enumeration itself can be iterated over.
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espresso-4.1.1Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
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espresso-4.2Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
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espresso-4.3.2-xasQuantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
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espresso-4.3-xasQuantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
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espresso-5.1.2Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
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espresso-6.1Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
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espresso-6.2.1Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
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evolver-2.70Surface Evolver is an interactive program for the modelling of liquid surfaces shaped by various forces and constraints.
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feap-8.3Finite Element Analysis Program
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feap-8.4Finite Element Analysis Program
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ffkiosk-0.2Settings to launch firefox in kiosk mode.
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fftw-2.1.5-mpich2-1.3-gnu-4.7.2FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size, and of both real and complex data (as well as of even/odd data, i.e. the discrete cosine/sine transforms or DCT/DST).
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fftw-2.1.5-mpich2-1.3-intel-14.0.0FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size, and of both real and complex data (as well as of even/odd data, i.e. the discrete cosine/sine transforms or DCT/DST).
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fftw-2.1.5-openmpi-1.5.4-gnu-4.7.2FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size, and of both real and complex data (as well as of even/odd data, i.e. the discrete cosine/sine transforms or DCT/DST).
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fftw-2.1.5-openmpi-1.5.4-intel-14.0.0FFTW is a C subroutine library for computing the discrete Fourier transform (DFT) in one or more dimensions, of arbitrary input size, and of both real and complex data (as well as of even/odd data, i.e. the discrete cosine/sine transforms or DCT/DST).
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fipy-1.2.3FiPy - A Finite Volume PDE Solver
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fipy-2.0.2FiPy - A Finite Volume PDE Solver
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fipy-2.1.3FiPy - A Finite Volume PDE Solver
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fltk-1.3.0FLTK is a cross-platform C++ GUI toolkit for UNIX/Linux (X11), Microsoft Windows, and MacOS X. FLTK provides modern GUI functionality without the bloat and supports 3D graphics via OpenGL and its built-in GLUT emulation
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fltk-1.3.3FLTK is a cross-platform C++ GUI toolkit for UNIX/Linux (X11), Microsoft Windows, and MacOS X. FLTK provides modern GUI functionality without the bloat and supports 3D graphics via OpenGL and its built-in GLUT emulation