Name Attribute Description
amd-fftw-3.0.1 nur.repos.qchem.amd-fftw Fastest Fourier Transform in the West library optimized for AMD Epyc CPUs
amd-scalapack-3.0 nur.repos.qchem.amd-scalapack Linear algebra routines for parallel distributed memory machines optmized for AMD processors
avogadro2-1.97.0 nur.repos.qchem.avogadro2 Molecule editor and visualizer
bagel-1.2.2 nur.repos.qchem.bagel Brilliantly Advanced General Electronic-structure Library
bagel-1.2.2 nur.repos.qchem.bagel-serial Brilliantly Advanced General Electronic-structure Library
blas-3 nur.repos.qchem.blas-i8 openblas with just the BLAS C and FORTRAN ABI
cefine-2.23 nur.repos.qchem.cefine Non-interactive command-line wrapper around turbomoles define
cfour-2.1 nur.repos.qchem.cfour Specialist coupled cluster software.
CheMPS2-1.8.9 nur.repos.qchem.chemps2 A spin-adapted implementation of DMRG for ab initio quantum chemistry
cp2k-2023.1 nur.repos.qchem.cp2k Quantum chemistry and solid state physics program
crest-2.11.1 nur.repos.qchem.crest Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
dalton-2020.0 nur.repos.qchem.dalton Quantum chemistry code specialised on exotic properties.
dft-d3-3.2rev0 nur.repos.qchem.dftd3 Dispersion correction for DFT
dirac-21.0 nur.repos.qchem.dirac The DIRAC program computes molecular properties using relativistic quantum chemical methods.
dkh-1.2 nur.repos.qchem.dkh Arbitrary-order scalar-relativistic Douglas-Kroll-Hess module
ergoscf-3.8 nur.repos.qchem.ergoscf Quantum chemistry program for large-scale self-consistent field calculations
exatensor-2020-07-15 nur.repos.qchem.exatensor ExaTENSOR is a basic numerical tensor algebra library fordistributed HPC systems equipped with multicore CPU and NVIDIA or AMD GPU.
fftw-double-3.3.10 nur.repos.qchem.fftw Fastest Fourier Transform in the West library
fftw-double-3.3.10 nur.repos.qchem.fftw-mpi Fastest Fourier Transform in the West library
fftw-single-3.3.10 nur.repos.qchem.fftwSinglePrec Fastest Fourier Transform in the West library
gaussview-6.0.16 nur.repos.qchem.gaussview GUI for the Gaussian quantum chemistry software package
gdma-2.3.3 nur.repos.qchem.gdma Global Distributed Multipole Analysis from Gaussian Wavefunctions
gMultiwfn-3.4.1-0 nur.repos.qchem.gmultiwfn gfortran port of Multiwfn
gpaw-21.6.0 nur.repos.qchem.gpaw DFT and beyond within the projector-augmented wave method
gromacs-2022.4 nur.repos.qchem.gromacs Molecular dynamics software package
gromacs-2022.4 nur.repos.qchem.gromacsMpi Molecular dynamics software package
gromacs-2022.4 nur.repos.qchem.gromacsDouble Molecular dynamics software package
gromacs-2022.4 nur.repos.qchem.gromacsDoubleMpi Molecular dynamics software package
gsl-2.7.1 nur.repos.qchem.gsl The GNU Scientific Library, a large numerical library
harminv-1.4.1 nur.repos.qchem.harminv Harmonic inversion algorithm of Mandelshtam: decompose signal into sum of decaying sinusoids
hdf5-cpp-fortran-1.12.2 nur.repos.qchem.hdf5-full Data model, library, and file format for storing and managing data
hpcg-3.1 nur.repos.qchem.hpcg HPC conjugate gradient benchmark
hpl-2.3 nur.repos.qchem.hpl Portable Implementation of the Linpack Benchmark for Distributed-Memory Computers
i-pi-2.4.0 nur.repos.qchem.i-pi A universal force engine for ab initio and force field driven (path integral) molecular dynamics
lapack-3 nur.repos.qchem.lapack-i8 openblas with just the LAPACK C and FORTRAN ABI
libctl-4.5.0 nur.repos.qchem.libctl Guile-based library implementing flexible control files for scientific simulations
libefp-1.5.0-psi4 nur.repos.qchem.libefp Parallel implementation of the Effective Fragment Potential Method
libGDSII-0.21 nur.repos.qchem.libGDSII Library and command-line utility for reading GDSII geometry files
libint-2.7.2 nur.repos.qchem.libint Library for the evaluation of molecular integrals of many-body operators over Gaussian functions
libvdwxc-24.02.2020 nur.repos.qchem.libvdwxc Portable C library of density functionals with van der Waals interactions for density functional theory
libvori-220621 nur.repos.qchem.libvori Library for Voronoi intergration of electron densities
libwfa-2020-02-19 nur.repos.qchem.libwfa Wave-function analysis tool library for quantum chemical applications
libwfa-2020-02-19 nur.repos.qchem.wfaMolcas Wave-function analysis tool library for quantum chemical applications
libxc-4.3.4 nur.repos.qchem.libxc4 Library of exchange-correlation functionals for density-functional theory
libxc-6.1.0 nur.repos.qchem.libxc Library of exchange-correlation functionals for density-functional theory
libxsmm-1.16.3 nur.repos.qchem.libxsmm Library targeting Intel Architecture for specialized dense and sparse matrix operations, and deep learning primitives
luscus-0.8.6 nur.repos.qchem.luscus Portable GUI for MOLCAS and other quantum chemical software
mctdh-8.4.17 nur.repos.qchem.mctdh Multi configuration time dependent hartree dynamics package
meep-1.20.0 nur.repos.qchem.meep Free finite-difference time-domain (FDTD) software for electromagnetic simulations
mesa-20140610 nur.repos.qchem.mesa-qc Electronic structure and scattering program
mkl-2023.0.0.25398 nur.repos.qchem.mkl Intel OneAPI Math Kernel Library
molden-6.3 nur.repos.qchem.molden Display and manipulate molecular structures
mrcc-2020.02.22 nur.repos.qchem.mrcc MRCC is a suite of ab initio and density functional quantum chemistry programs for high-accuracy electronic structure calculations.
mt-dgeem-20160114 nur.repos.qchem.mt-dgemm Simple matrix multiplication performance test
multiwfn-3.7 nur.repos.qchem.multiwfn Multifunctional wave function analyser.
nwchem-7.0.2 nur.repos.qchem.nwchem Open Source High-Performance Computational Chemistry
octave-7.3.0 nur.repos.qchem.octave Scientific Programming Language
octopus-12.1 nur.repos.qchem.octopus Real-space time dependent density-functional theory code
openmm-7.5.1 nur.repos.qchem.openmm Toolkit for molecular simulation using high performance GPU code
openmolcas-18.09-20180902 nur.repos.qchem.molcas1809 Quantum chemistry software package
openmolcas-21.10-2021-10-11 nur.repos.qchem.molcas Quantum chemistry software package
openmpi-4.1.4 nur.repos.qchem.mpi Open source MPI-3 implementation
orca-5.0.1 nur.repos.qchem.orca Ab initio quantum chemistry program package
orient-5.0.10 nur.repos.qchem.orient Program for carrying out calculations of various kinds for an assembly of interacting molecules
osss-ucx-1.0.2 nur.repos.qchem.osss-ucx OpenSHM reference implementation
osu-benchmark-5.6.3 nur.repos.qchem.osu-benchmark MPI micro benchmark suite
packmol-20.2.3 nur.repos.qchem.packmol Generating initial configurations for molecular dynamics
pcmsolver-1.3.0 nur.repos.qchem.pcmsolver An API for the Polarizable Continuum Model
Pegamoid-2.6.1 nur.repos.qchem.pegamoid Python GUI for OpenMolcas
psi4-1.4.1 nur.repos.qchem.psi4 Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
pysisyphus-0.7.2 nur.repos.qchem.pysisyphus Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths
python- nur.repos.qchem.python2 A high-level dynamically-typed programming language
python3-3.10.9 nur.repos.qchem.python3 A high-level dynamically-typed programming language
qdng-20200218 nur.repos.qchem.qdng Quantum dynamics program package
quantum-espresso-6.6 nur.repos.qchem.quantum-espresso Electronic-structure calculations and materials modeling at the nanoscale
quantum-espresso-6.6 nur.repos.qchem.quantum-espresso-mpi Electronic-structure calculations and materials modeling at the nanoscale
scalapack-2.2.1 nur.repos.qchem.scalapack Library of high-performance linear algebra routines for parallel distributed memory machines
sharc-2.0 nur.repos.qchem.sharc Molecular dynamics (MD) program suite for excited states
sharc-2.1.1 nur.repos.qchem.sharc21 Molecular dynamics (MD) program suite for excited states
siesta-4.1.5 nur.repos.qchem.siesta A first-principles materials simulation code using DFT
siesta-4.1.5 nur.repos.qchem.siesta-mpi A first-principles materials simulation code using DFT
slurm-tools-1.2.2 nur.repos.qchem.slurm-tools Collection of scripts to integrate nix and slurm
sos-1.5.0 nur.repos.qchem.sos Sandia open SHMEM implementation
spglib-2.0.2 nur.repos.qchem.spglib C library for finding and handling crystal symmetries
stdenv-linux-haswell nur.repos.qchem.stdenv The default build environment for Unix packages in Nixpkgs
stream-benchmark-2013 nur.repos.qchem.stream-benchmark Measure memory transfer rates in MB/s for simple computational kernels
tinker-8.8.3 nur.repos.qchem.tinker Software Tools for Molecular Design
travis-analyzer-03Jun2020 nur.repos.qchem.travis-analyzer Molecular dynamics trajectory analyzer and visualizer
turbomole-7.5.1 nur.repos.qchem.turbomole General purpose quantum chemistry program. Tools, not Toys!
vmd-1.9.3 nur.repos.qchem.vmd Molecular dynamics visualisation program
wfoverlap-24.08.2020 nur.repos.qchem.wfoverlap Efficient calculation of wavefunction overlaps
xtb-6.4.1 nur.repos.qchem.xtb Semiempirical extended tight-binding program package