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package_list.json
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"description": "Poly harmonic spline and partition of unity interpolation",
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"description": "Non-interactive command-line wrapper around turbomoles define",
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"description": "Specialist coupled cluster software.",
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"description": "A spin-adapted implementation of DMRG for ab initio quantum chemistry",
"homepage": "http://sebwouters.github.io/CheMPS2"
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"version": "2024.3",
"description": "Quantum chemistry and solid state physics program",
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"version": "2024-03-04",
"description": "Extended conductor-like polarizable continuum solvation model",
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"description": "Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package",
"homepage": "https://github.com/grimme-lab/crest"
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"pname": "dalton",
"version": "2020.1",
"description": "Quantum chemistry code specialised on exotic properties.",
"homepage": "https://daltonprogram.org/"
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"name": "dftbplus-unstable-2024-08-23",
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"version": "2024-08-23",
"description": "DFTB+ general package for performing fast atomistic simulations",
"homepage": "https://github.com/dftbplus/dftbplus"
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"attribute": "qchem.dftd3",
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"description": "Dispersion correction for DFT",
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"description": "Generally Applicable Atomic-Charge Dependent London Dispersion Correction",
"homepage": "https://github.com/grimme-lab/dftd4"
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"attribute": "qchem.dice",
"name": "dice-2024-07-02",
"pname": "dice",
"version": "2024-07-02",
"description": "Heatbath configuration interaction program",
"homepage": "https://github.com/sanshar/Dice"
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"attribute": "qchem.dirac",
"name": "dirac-22.0",
"pname": "dirac",
"version": "22.0",
"description": "The DIRAC program computes molecular properties using relativistic quantum chemical methods.",
"homepage": "https://diracprogram.org/"
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{
"attribute": "qchem.dkh",
"name": "dkh-1.2",
"pname": "dkh",
"version": "1.2",
"description": "Arbitrary-order scalar-relativistic Douglas-Kroll-Hess module",
"homepage": "https://github.com/psi4/dkh"
},
{
"attribute": "qchem.ergoscf",
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"pname": "ergoscf",
"version": "3.8.2",
"description": "Quantum chemistry program for large-scale self-consistent field calculations",
"homepage": "http://www.ergoscf.org"
},
{
"attribute": "qchem.et",
"name": "et-20240909",
"pname": "et",
"version": "20240909",
"description": "Electronic structure program for coupled cluster",
"homepage": "https://gitlab.com/eT-program/eT"
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{
"attribute": "qchem.exatensor",
"name": "exatensor-2020-07-15",
"pname": "exatensor",
"version": "2020-07-15",
"description": "ExaTENSOR is a basic numerical tensor algebra library fordistributed HPC systems equipped with multicore CPU and NVIDIA or AMD GPU.",
"homepage": "https://gitlab.com/DmitryLyakh/ExaTensor"
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{
"attribute": "qchem.exciting",
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"pname": "exciting-fluorine.0.0",
"version": "",
"description": "Full-potential all-electron density-functional-theory package",
"homepage": "https://exciting-code.org"
},
{
"attribute": "qchem.fftw",
"name": "fftw-double-3.3.10",
"pname": "fftw-double",
"version": "3.3.10",
"description": "Fastest Fourier Transform in the West library",
"homepage": "https://www.fftw.org/"
},
{
"attribute": "qchem.fftw-mpi",
"name": "fftw-double-3.3.10",
"pname": "fftw-double",
"version": "3.3.10",
"description": "Fastest Fourier Transform in the West library",
"homepage": "https://www.fftw.org/"
},
{
"attribute": "qchem.fftwSinglePrec",
"name": "fftw-single-3.3.10",
"pname": "fftw-single",
"version": "3.3.10",
"description": "Fastest Fourier Transform in the West library",
"homepage": "https://www.fftw.org/"
},
{
"attribute": "qchem.gabedit",
"name": "gabedit-2.5.1",
"pname": "gabedit",
"version": "2.5.1",
"description": "Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages",
"homepage": "https://gabedit.sourceforge.net/"
},
{
"attribute": "qchem.gamess-us",
"name": "gamess-us-2024R2P1",
"pname": "gamess-us",
"version": "2024R2P1",
"description": "GAMESS is a program for ab initio molecular quantum chemistry",
"homepage": "https://www.msg.chem.iastate.edu/gamess/index.html"
},
{
"attribute": "qchem.gator",
"name": "gator-0.2.0",
"pname": "gator",
"version": "0.2.0",
"description": "Program for computational spectroscopy and calculations of molecular properties",
"homepage": "https://github.com/gator-program/gator"
},
{
"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.gfn0",
"name": "gfn0-unstable-2024-07-18",
"pname": "gfn0-unstable",
"version": "2024-07-18",
"description": "Standalone implementation of the GFN0-xTB method",
"homepage": "https://github.com/pprcht/gfn0"
},
{
"attribute": "qchem.gfnff",
"name": "gfnff-unstable-2024-08-02",
"pname": "gfnff-unstable",
"version": "2024-08-02",
"description": "A standalone library of the GFN-FF method. Extracted in large parts from the xtb program",
"homepage": "https://github.com/pprcht/gfnff"
},
{
"attribute": "qchem.gmultiwfn",
"name": "gMultiwfn-3.4.1-0",
"pname": "gMultiwfn",
"version": "3.4.1-0",
"description": "gfortran port of Multiwfn",
"homepage": "https://github.com/stecue/gMultiwfn"
},
{
"attribute": "qchem.gpaw",
"name": "gpaw-24.1.0",
"pname": "gpaw",
"version": "24.1.0",
"description": "Density functional theory and beyond within the projector-augmented wave method",
"homepage": "https://wiki.fysik.dtu.dk/gpaw/index.html"
},
{
"attribute": "qchem.graci",
"name": "graci-20231004",
"pname": "graci",
"version": "20231004",
"description": "General Reference Configuration Interaction package",
"homepage": null
},
{
"attribute": "qchem.gromacs",
"name": "gromacs-2024.3",
"pname": "gromacs",
"version": "2024.3",
"description": "Molecular dynamics software package",
"homepage": "https://www.gromacs.org"
},
{
"attribute": "qchem.gromacsDouble",
"name": "gromacs-2024.3",
"pname": "gromacs",
"version": "2024.3",
"description": "Molecular dynamics software package",
"homepage": "https://www.gromacs.org"
},
{
"attribute": "qchem.gromacsDoubleMpi",
"name": "gromacs-2024.3",
"pname": "gromacs",
"version": "2024.3",
"description": "Molecular dynamics software package",
"homepage": "https://www.gromacs.org"
},
{
"attribute": "qchem.gromacsMpi",
"name": "gromacs-2024.3",
"pname": "gromacs",
"version": "2024.3",
"description": "Molecular dynamics software package",
"homepage": "https://www.gromacs.org"
},
{
"attribute": "qchem.gsl",
"name": "gsl-2.8",
"pname": "gsl",
"version": "2.8",
"description": "GNU Scientific Library, a large numerical library",
"homepage": "https://www.gnu.org/software/gsl/"
},
{
"attribute": "qchem.harminv",
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"pname": "harminv",
"version": "1.4.2",
"description": "Harmonic inversion algorithm of Mandelshtam: decompose signal into sum of decaying sinusoids",
"homepage": "https://github.com/NanoComp/harminv"
},
{
"attribute": "qchem.hdf5",
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"pname": "hdf5-cpp",
"version": "1.14.4.3",
"description": "Data model, library, and file format for storing and managing data",
"homepage": "https://www.hdfgroup.org/HDF5/"
},
{
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"description": "Data model, library, and file format for storing and managing data",
"homepage": "https://www.hdfgroup.org/HDF5/"
},
{
"attribute": "qchem.hpcg",
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"version": "3.1",
"description": "HPC conjugate gradient benchmark",
"homepage": "https://www.hpcg-benchmark.org"
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{
"attribute": "qchem.hpl",
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