| bagel-1.2.2-mkl |
nur.repos.qchem.bagel-serial |
Brilliantly Advanced General Electronic-structure Library |
| bagel-1.2.2-mkl |
nur.repos.qchem.bagel |
Brilliantly Advanced General Electronic-structure Library |
| blas-3 |
nur.repos.qchem.blas-i8 |
openblas with just the BLAS C and FORTRAN ABI |
| CheMPS2-1.8.9 |
nur.repos.qchem.chemps2 |
A spin-adapted implementation of DMRG for ab initio quantum chemistry |
| cp2k-8.1.0 |
nur.repos.qchem.cp2k |
Quantum chemistry and solid state physics program |
| dft-d3-3.2rev0 |
nur.repos.qchem.dftd3 |
Dispersion correction for DFT |
| 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 |
| f2c-20200916 |
nur.repos.qchem.f2c |
F2C converts Fortran 77 source code to C |
| fftw-double-3.3.9 |
nur.repos.qchem.fftw |
Fastest Fourier Transform in the West library |
| fftw-single-3.3.9 |
nur.repos.qchem.fftwSinglePrec |
Fastest Fourier Transform in the West library |
| fugu-tools-1.2.2 |
nur.repos.qchem.slurm-tools |
|
| gaussview-6.0.16 |
nur.repos.qchem.gaussview |
GUI for the Gaussian quantum chemistry software package |
| gromacs-2020.4 |
nur.repos.qchem.gromacsDouble |
Molecular dynamics software package |
| gromacs-2020.4 |
nur.repos.qchem.gromacsDoubleMpi |
Molecular dynamics software package |
| gromacs-2020.4 |
nur.repos.qchem.gromacsMpi |
Molecular dynamics software package |
| gromacs-2020.4 |
nur.repos.qchem.gromacs |
Molecular dynamics software package |
| hdf5-1.10.6 |
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 |
| lapack-3 |
nur.repos.qchem.lapack-i8 |
openblas with just the LAPACK C and FORTRAN ABI |
| libcint-3.0.15 |
nur.repos.qchem.libcint3 |
Open source library for analytical Gaussian integrals |
| libefp-1.5.0-psi4 |
nur.repos.qchem.libefp |
Parallel implementation of the Effective Fragment Potential Method |
| libint-1.1.5 |
nur.repos.qchem.libint1 |
Library for the evaluation of molecular integrals of many-body operators over Gaussian functions |
| libint2-2.6.0 |
nur.repos.qchem.libint-bagel |
Library for the evaluation of molecular integrals of many-body operators over Gaussian functions |
| libint2-2.6.0 |
nur.repos.qchem.libint2 |
Library for the evaluation of molecular integrals of many-body operators over Gaussian functions |
| libxc-4.3.4 |
nur.repos.qchem.libxc4 |
Library of exchange-correlation functionals for density-functional theory |
| libxsmm-1.16.1 |
nur.repos.qchem.libxsmm |
Library targeting Intel Architecture for specialized dense and sparse matrix operations, and deep learning primitives |
| mctdh-8.4.17 |
nur.repos.qchem.mctdh |
Multi configuration time dependent hartree dynamics package |
| mesa-20140610 |
nur.repos.qchem.mesa-qc |
Electronic structure and scattering program |
| mkl-2020.4.304 |
nur.repos.qchem.mkl |
Intel Math Kernel Library |
| molden-6.3 |
nur.repos.qchem.molden |
Display and manipulate molecular structures |
| mt-dgeem-20160114 |
nur.repos.qchem.mt-dgemm |
Simple matrix multiplication performance test |
| mvapich-2.3.5 |
nur.repos.qchem.mvapich |
MPI-3.1 implementation optimized for Infiband transport |
| nwchem-7.0.2 |
nur.repos.qchem.nwchem |
Open Source High-Performance Computational Chemistry |
| octave-6.2.0 |
nur.repos.qchem.octave |
Scientific Pragramming Language |
| octopus-10.3 |
nur.repos.qchem.octopus |
Real-space time dependent density-functional theory code |
| openmolcas-19.11 |
nur.repos.qchem.molcas |
Quantum chemistry software package |
| openmolcas-20.10 |
nur.repos.qchem.molcas2010 |
Quantum chemistry software package |
| openmpi-4.0.5 |
nur.repos.qchem.mpi |
Open source MPI-3 implementation |
| orca-4.2.0 |
nur.repos.qchem.orca |
Ab initio quantum chemistry program package |
| osss-ucx-1.0.2 |
nur.repos.qchem.osss-ucx |
|
| osu-benchmark-5.6.3 |
nur.repos.qchem.osu-benchmark |
MPI micro benchmark suite |
| pcmsolver-1.3.0 |
nur.repos.qchem.pcmsolver |
An API for the Polarizable Continuum Model |
| psi4-01.11.2020 |
nur.repos.qchem.psi4Unstable |
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python |
| psi4-1.3.2 |
nur.repos.qchem.psi4 |
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python |
| python-2.7.18 |
nur.repos.qchem.python2 |
A high-level dynamically-typed programming language |
| python3-3.8.7 |
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-mpi |
Electronic-structure calculations and materials modeling at the nanoscale |
| quantum-espresso-6.6 |
nur.repos.qchem.quantum-espresso |
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-1.0 |
nur.repos.qchem.sharcV1 |
Molecular dynamics (MD) program suite for excited states |
| 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-b3 |
nur.repos.qchem.siesta |
A first-principles materials simulation code using DFT |
| siesta-4.1-b3 |
nur.repos.qchem.siesta-mpi |
A first-principles materials simulation code using DFT |
| sos-1.5.0 |
nur.repos.qchem.sos |
Sandia open SHMEM implementation |
| stream-benchmark-2013 |
nur.repos.qchem.stream-benchmark |
|
| vmd-1.9.3 |
nur.repos.qchem.vmd |
Molecular dynamics visualisation program |