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package_list.json
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[
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"name": "bagel-1.2.2-mkl",
"pname": "bagel",
"version": "1.2.2-mkl",
"description": "Brilliantly Advanced General Electronic-structure Library",
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},
{
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"description": "Brilliantly Advanced General Electronic-structure Library",
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{
"attribute": "qchem.blas-i8",
"name": "blas-3",
"pname": "blas",
"version": "3",
"description": "openblas with just the BLAS C and FORTRAN ABI",
"homepage": "https://github.com/xianyi/OpenBLAS"
},
{
"attribute": "qchem.cefine",
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"pname": "cefine",
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"description": "Non-interactive command-line wrapper around turbomoles define",
"homepage": "https://github.com/grimme-lab/cefine"
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{
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"homepage": "http://sebwouters.github.io/CheMPS2"
},
{
"attribute": "qchem.cp2k",
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"pname": "cp2k",
"version": "8.1.0",
"description": "Quantum chemistry and solid state physics program",
"homepage": "https://www.cp2k.org"
},
{
"attribute": "qchem.crest",
"name": "crest-24.04.2021",
"pname": "crest",
"version": "24.04.2021",
"description": "Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package",
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},
{
"attribute": "qchem.dalton",
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"pname": "dalton",
"version": "2020.0",
"description": "Quantum chemistry code specialised on exotic properties.",
"homepage": "https://daltonprogram.org/"
},
{
"attribute": "qchem.dftd3",
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"pname": "dft-d3",
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"description": "Dispersion correction for DFT",
"homepage": "https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3"
},
{
"attribute": "qchem.dkh",
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"description": "Arbitrary-order scalar-relativistic Douglas-Kroll-Hess module",
"homepage": "https://github.com/psi4/dkh"
},
{
"attribute": "qchem.ergoscf",
"name": "ergoscf-3.8",
"pname": "ergoscf",
"version": "3.8",
"description": "Quantum chemistry program for large-scale self-consistent field calculations",
"homepage": "http://http://www.ergoscf.org"
},
{
"attribute": "qchem.f2c",
"name": "f2c-20200916",
"pname": "f2c",
"version": "20200916",
"description": "F2C converts Fortran 77 source code to C",
"homepage": "http://www.netlib.org/f2c/"
},
{
"attribute": "qchem.fftw",
"name": "fftw-double-3.3.9",
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"version": "3.3.9",
"description": "Fastest Fourier Transform in the West library",
"homepage": "http://www.fftw.org/"
},
{
"attribute": "qchem.fftw-mpi",
"name": "fftw-double-3.3.9",
"pname": "fftw-double",
"version": "3.3.9",
"description": "Fastest Fourier Transform in the West library",
"homepage": "http://www.fftw.org/"
},
{
"attribute": "qchem.fftwSinglePrec",
"name": "fftw-single-3.3.9",
"pname": "fftw-single",
"version": "3.3.9",
"description": "Fastest Fourier Transform in the West library",
"homepage": "http://www.fftw.org/"
},
{
"attribute": "qchem.slurm-tools",
"name": "fugu-tools-1.2.2",
"pname": "fugu-tools",
"version": "1.2.2",
"description": null,
"homepage": null
},
{
"attribute": "qchem.gaussian",
"name": "gaussian-16b01",
"pname": "gaussian",
"version": "16b01",
"description": "Quantum chemistry programm package",
"homepage": null
},
{
"attribute": "qchem.gaussview",
"name": "gaussview-6.0.16",
"pname": "gaussview",
"version": "6.0.16",
"description": "GUI for the Gaussian quantum chemistry software package",
"homepage": "http://gaussian.com/gaussian16/"
},
{
"attribute": "qchem.gdma",
"name": "gdma-2.3.3",
"pname": "gdma",
"version": "2.3.3",
"description": "Global Distributed Multipole Analysis from Gaussian Wavefunctions",
"homepage": "http://www-stone.ch.cam.ac.uk/pub/gdma/"
},
{
"attribute": "qchem.gpaw",
"name": "gpaw-21.1.0",
"pname": "gpaw",
"version": "21.1.0",
"description": "DFT and beyond within the projector-augmented wave method",
"homepage": "https://wiki.fysik.dtu.dk/gpaw/index.html"
},
{
"attribute": "qchem.gromacs",
"name": "gromacs-2020.4",
"pname": "gromacs",
"version": "2020.4",
"description": "Molecular dynamics software package",
"homepage": "http://www.gromacs.org"
},
{
"attribute": "qchem.gromacsDouble",
"name": "gromacs-2020.4",
"pname": "gromacs",
"version": "2020.4",
"description": "Molecular dynamics software package",
"homepage": "http://www.gromacs.org"
},
{
"attribute": "qchem.gromacsDoubleMpi",
"name": "gromacs-2020.4",
"pname": "gromacs",
"version": "2020.4",
"description": "Molecular dynamics software package",
"homepage": "http://www.gromacs.org"
},
{
"attribute": "qchem.gromacsMpi",
"name": "gromacs-2020.4",
"pname": "gromacs",
"version": "2020.4",
"description": "Molecular dynamics software package",
"homepage": "http://www.gromacs.org"
},
{
"attribute": "qchem.hdf5-full",
"name": "hdf5-1.12.0",
"pname": "hdf5",
"version": "1.12.0",
"description": "Data model, library, and file format for storing and managing data",
"homepage": "https://www.hdfgroup.org/HDF5/"
},
{
"attribute": "qchem.hpcg",
"name": "hpcg-3.1",
"pname": "hpcg",
"version": "3.1",
"description": "HPC conjugate gradient benchmark",
"homepage": "https://www.hpcg-benchmark.org"
},
{
"attribute": "qchem.hpl",
"name": "hpl-2.3",
"pname": "hpl",
"version": "2.3",
"description": "Portable Implementation of the Linpack Benchmark for Distributed-Memory Computers",
"homepage": "http://www.netlib.org/benchmark/hpl/"
},
{
"attribute": "qchem.i-pi",
"name": "i-PI",
"pname": "i-PI",
"version": "",
"description": "A universal force engine",
"homepage": "http://ipi-code.org/"
},
{
"attribute": "qchem.lapack-i8",
"name": "lapack-3",
"pname": "lapack",
"version": "3",
"description": "openblas with just the LAPACK C and FORTRAN ABI",
"homepage": "https://github.com/xianyi/OpenBLAS"
},
{
"attribute": "qchem.libcint3",
"name": "libcint-3.0.15",
"pname": "libcint",
"version": "3.0.15",
"description": "Open source library for analytical Gaussian integrals",
"homepage": "https://github.com/sunqm/libcint"
},
{
"attribute": "qchem.libefp",
"name": "libefp-1.5.0-psi4",
"pname": "libefp",
"version": "1.5.0-psi4",
"description": "Parallel implementation of the Effective Fragment Potential Method",
"homepage": "https://github.com/ilyak/libefp"
},
{
"attribute": "qchem.libint1",
"name": "libint-1.1.5",
"pname": "libint",
"version": "1.1.5",
"description": "Library for the evaluation of molecular integrals of many-body operators over Gaussian functions",
"homepage": "https://github.com/evaleev/libint"
},
{
"attribute": "qchem.libint-bagel",
"name": "libint2-2.6.0",
"pname": "libint2",
"version": "2.6.0",
"description": "Library for the evaluation of molecular integrals of many-body operators over Gaussian functions",
"homepage": "https://github.com/evaleev/libint"
},
{
"attribute": "qchem.libint2",
"name": "libint2-2.6.0",
"pname": "libint2",
"version": "2.6.0",
"description": "Library for the evaluation of molecular integrals of many-body operators over Gaussian functions",
"homepage": "https://github.com/evaleev/libint"
},
{
"attribute": "qchem.libvdwxc",
"name": "libvdwxc-24.02.2020",
"pname": "libvdwxc",
"version": "24.02.2020",
"description": "Portable C library of density functionals with van der Waals interactions for density functional theory",
"homepage": "https://libvdwxc.org/"
},
{
"attribute": "qchem.libvori",
"name": "libvori-201229",
"pname": "libvori",
"version": "201229",
"description": "Library for Voronoi intergration of electron densities",
"homepage": "https://brehm-research.de/libvori.php"
},
{
"attribute": "qchem.libxc4",
"name": "libxc-4.3.4",
"pname": "libxc",
"version": "4.3.4",
"description": "Library of exchange-correlation functionals for density-functional theory",
"homepage": "https://octopus-code.org/wiki/Libxc"
},
{
"attribute": "qchem.libxsmm",
"name": "libxsmm-1.16.1",
"pname": "libxsmm",
"version": "1.16.1",
"description": "Library targeting Intel Architecture for specialized dense and sparse matrix operations, and deep learning primitives",
"homepage": "https://github.com/hfp/libxsmm"
},
{
"attribute": "qchem.matlab",
"name": "matlab",
"pname": "matlab",
"version": "",
"description": null,
"homepage": null
},
{
"attribute": "qchem.mctdh",
"name": "mctdh-8.4.17",
"pname": "mctdh",
"version": "8.4.17",
"description": "Multi configuration time dependent hartree dynamics package",
"homepage": "https://www.pci.uni-heidelberg.de/cms/mctdh.html"
},
{
"attribute": "qchem.mesa-qc",
"name": "mesa-20140610",
"pname": "mesa",
"version": "20140610",
"description": "Electronic structure and scattering program",
"homepage": null
},
{
"attribute": "qchem.mkl",
"name": "mkl-2021.1.1.52",
"pname": "mkl",
"version": "2021.1.1.52",
"description": "Intel OneAPI Math Kernel Library",
"homepage": "https://software.intel.com/en-us/mkl"
},
{
"attribute": "qchem.molden",
"name": "molden-6.3",
"pname": "molden",
"version": "6.3",
"description": "Display and manipulate molecular structures",
"homepage": "http://www3.cmbi.umcn.nl/molden/"
},
{
"attribute": "qchem.molpro12",
"name": "molpro-2012.1.12",
"pname": "molpro",
"version": "2012.1.12",
"description": "Quantum chemistry program package",
"homepage": "https://www.molpro.net"
},
{
"attribute": "qchem.molpro15",
"name": "molpro-2015.1.44",
"pname": "molpro",
"version": "2015.1.44",
"description": "Quantum chemistry program package",
"homepage": "https://www.molpro.net"
},
{
"attribute": "qchem.molpro18",
"name": "molpro-2018.2.0",
"pname": "molpro",
"version": "2018.2.0",
"description": "Quantum chemistry program package",
"homepage": "https://www.molpro.net"
},
{
"attribute": "qchem.molpro19",
"name": "molpro-2019.2.3",
"pname": "molpro",
"version": "2019.2.3",
"description": "Quantum chemistry program package",
"homepage": "https://www.molpro.net"
},
{
"attribute": "qchem.molpro",
"name": "molpro-2020.1.2",
"pname": "molpro",
"version": "2020.1.2",
"description": "Quantum chemistry program package",
"homepage": "https://www.molpro.net"
},
{
"attribute": "qchem.molpro-ext",
"name": "molpro-2020.2",
"pname": "molpro",
"version": "2020.2",
"description": "Quantum chemistry program package",
"homepage": "https://www.molpro.net"
},
{
"attribute": "qchem.mrcc",
"name": "mrcc-2020.02.22",
"pname": "mrcc",
"version": "2020.02.22",
"description": "MRCC is a suite of ab initio and density functional quantum chemistry programs for high-accuracy electronic structure calculations.",
"homepage": "https://www.mrcc.hu/"
},
{
"attribute": "qchem.mt-dgemm",
"name": "mt-dgeem-20160114",
"pname": "mt-dgeem",
"version": "20160114",
"description": "Simple matrix multiplication performance test",
"homepage": "https://portal.nersc.gov/project/m888/apex/"
},
{
"attribute": "qchem.multiwfn",
"name": "multiwfn-3.7",
"pname": "multiwfn",
"version": "3.7",
"description": "Multifunctional wave function analyser.",
"homepage": "http://sobereva.com/multiwfn/index.html"
},
{
"attribute": "qchem.mvapich",
"name": "mvapich-2.3.5",
"pname": "mvapich",
"version": "2.3.5",
"description": "MPI-3.1 implementation optimized for Infiband transport",
"homepage": "http://mvapich.cse.ohio-state.edu"
},
{
"attribute": "qchem.nixexprs",
"name": "nixexprs",
"pname": "nixexprs",
"version": "",
"description": null,
"homepage": null
},
{
"attribute": "qchem.channel",
"name": "NixOS-QChem-channel",
"pname": "NixOS-QChem-channel",
"version": "",
"description": null,
"homepage": null
},
{
"attribute": "qchem.nwchem",
"name": "nwchem-7.0.2",
"pname": "nwchem",
"version": "7.0.2",
"description": "Open Source High-Performance Computational Chemistry",
"homepage": "http://www.nwchem-sw.org"
},
{
"attribute": "qchem.octave",
"name": "octave-6.2.0",
"pname": "octave",
"version": "6.2.0",
"description": "Scientific Pragramming Language",
"homepage": "https://www.gnu.org/software/octave/"
},
{
"attribute": "qchem.octopus",
"name": "octopus-10.3",
"pname": "octopus",
"version": "10.3",
"description": "Real-space time dependent density-functional theory code",
"homepage": "https://octopus-code.org"
},
{
"attribute": "qchem.molcas1911",
"name": "openmolcas-19.11",
"pname": "openmolcas",
"version": "19.11",
"description": "Quantum chemistry software package",
"homepage": "https://gitlab.com/Molcas/OpenMolcas"
},
{
"attribute": "qchem.molcas2010",
"name": "openmolcas-20.10",
"pname": "openmolcas",
"version": "20.10",
"description": "Quantum chemistry software package",
"homepage": "https://gitlab.com/Molcas/OpenMolcas"
},
{
"attribute": "qchem.molcas",
"name": "openmolcas-21.02",
"pname": "openmolcas",
"version": "21.02",
"description": "Quantum chemistry software package",
"homepage": "https://gitlab.com/Molcas/OpenMolcas"
},
{
"attribute": "qchem.mpi",
"name": "openmpi-4.1.1",
"pname": "openmpi",
"version": "4.1.1",
"description": "Open source MPI-3 implementation",
"homepage": "https://www.open-mpi.org/"
},
{
"attribute": "qchem.orca",
"name": "orca-4.2.1",
"pname": "orca",
"version": "4.2.1",
"description": "Ab initio quantum chemistry program package",
"homepage": "https://orcaforum.kofo.mpg.de/"
},
{
"attribute": "qchem.osss-ucx",
"name": "osss-ucx-1.0.2",
"pname": "osss-ucx",
"version": "1.0.2",
"description": "",
"homepage": "http://www.openshmem.org"
},
{
"attribute": "qchem.osu-benchmark",
"name": "osu-benchmark-5.6.3",
"pname": "osu-benchmark",
"version": "5.6.3",
"description": "MPI micro benchmark suite",
"homepage": "http://mvapich.cse.ohio-state.edu/benchmarks"
},
{
"attribute": "qchem.packmol",
"name": "packmol-20.2.2",
"pname": "packmol",
"version": "20.2.2",
"description": "Generating initial configurations for molecular dynamics",
"homepage": "http://m3g.iqm.unicamp.br/packmol/home.shtml"
},
{
"attribute": "qchem.pcmsolver",
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