| 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 |
| avogadro2-1.95.1 |
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-9.1.0 |
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-2021.5 |
nur.repos.qchem.gromacs |
Molecular dynamics software package |
| gromacs-2021.5 |
nur.repos.qchem.gromacsMpi |
Molecular dynamics software package |
| gromacs-2021.5 |
nur.repos.qchem.gromacsDouble |
Molecular dynamics software package |
| gromacs-2021.5 |
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 |
| hdf5-1.12.1 |
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 |
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-2.7.1 |
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-210412 |
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-5.2.0 |
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-2021.1.1.52 |
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-6.4.0 |
nur.repos.qchem.octave |
Scientific Programming Language |
| octopus-11.3 |
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-4.1.2 |
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-2.7.18 |
nur.repos.qchem.python2 |
A high-level dynamically-typed programming language |
| python3-3.9.9 |
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-2.1.0 |
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-1.16.3 |
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 |
