Software Archive

Software posted here is made available to (and from) the Computational Materials Community. You can contribute to the archive by submitting code or by giving information and comments about titles you use.

Using the Archive

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Software sorted by category

* indicates software project sponsored by MCC.

Analysis

DataSpork 1.1 -- Basic version
Basic Version, Java based Data Analysis Tool
DataSpork 1.1 -- Full version*
analysis toolkit for performing statistical analysis of computer simulation data

Classical/Quantum Simulation

CEIMC*
Coupled Electronic-Ionic Monte Carlo
Digital Material
Digital Material is an extensible modeling and software infrastructure to support the representation and simulation of material structure and evolution across multiple length and time scales.
Hysteresis
Random Field Ising Model simulator
Kinetic Monte-Carlo Simulation KMC
Kinetic Monte-Carlo Simulation (KMC) with irradiation
OHMMS
OHMMS is an object-oriented framework for Multiscale Materials Simulation
pi
Open source path integral quantum Monte Carlo software.
qmcPack
QMC simulation code
The Hysteresis and Avalanches
To model hysteresis, avalanches and noise in magnetic systems

DFT Electronic Structure

Aces 2
A series of programs for performing ab initio calculations
AtomicHF
Hartree-Fock code for spherically symmetric systems
ATOMPAW/PWPAW
The computer program ATOMPAW generates projector and basis functions which are needed for performing electronic structure calculations within density functional theory, based on the projector augmented wave PAW method.
FPLO-4
Full-potential local-orbital scheme (FPLO) is designed to solve the Kohn-Sham-equations on regular lattices in a most efficient and accurate way
GAMESS
A program for performing ab initio quantum chemistry
Jaguar
An extremely fast ab initio electronic structure software package.
Material Information and Design Laboratory
Windows based software for electronic structure calculations
Munich SPR-KKR Package
octopus
Time-dependent density functional theory code
PARSEC
Pseudopotential Algorithm for Real-Space Electronic Calculations.
Petot
Petot is a parallel plane wave pseudopotential program for atomistic total energy calculation based on density functional theory
SIESTA
Density functional theory
TDDFT
Time-dependent density functional theory
UPI*
Path Integral Monte Carlo for Bose and Fermi systems

HPC Libraries

Charm*
Object-oriented parallel programming language, supporting many scientific/engineering applications

Instructional

CLAMPS*
Classical Many-Particle Simulator
TBPW
An electronic structure code primarily intended for pedagoical purposes

Other

Absoft Fortran Compiler
Fortran compilers for Intel and AMD processors under Linux.
Portland Group Fortran and C Compilers
The Portland group compilers are highly optimizing compilers designed for Intel processors under Linux.

Summer School Codes

Blair Tuttle Lab*
Electronic Structure of atoms, molecules and solids using VASP
Duane Johnson Lab*
Summer School Lab: Kinetic Monte Carlo
Eric de Sturler Lab 1*
Iterative methods for linear, non-linear and eigenvalue problems
Eric de Sturler Lab 2*
Iterative methods for linear, non-linear and eigenvalue problems
Richard Martin Lab*
Electron bands in crystals: calculations in a plane wave basis with empirical or model potentials
Tim Germann Lab*
Hyperdynamics Lab for Summer School

Submitting to the Archive

Plase contact the webmaster if you would like to add code to the Software Archive.

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