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Merge pull request #373 from Nix-QChem/upd-package-list
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update package list
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@markuskowa
markuskowa authored Nov 9, 2023
2 parents 9697e92 + 3a1b5fe commit 656238a
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148 changes: 82 additions & 66 deletions package_list.json
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Original file line number Diff line number Diff line change
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},
{
"attribute": "qchem.amd-fftw",
"name": "amd-fftw-4.0",
"name": "amd-fftw-4.1",
"pname": "amd-fftw",
"version": "4.0",
"version": "4.1",
"description": "Fastest Fourier Transform in the West library optimized for AMD Epyc CPUs",
"homepage": "http://www.fftw.org/"
},
{
"attribute": "qchem.amd-scalapack",
"name": "amd-scalapack-3.0",
"name": "amd-scalapack-4.1",
"pname": "amd-scalapack",
"version": "3.0",
"version": "4.1",
"description": "Linear algebra routines for parallel distributed memory machines optimized for AMD processors",
"homepage": "https://developer.amd.com/amd-aocl/scalapack/"
},
{
"attribute": "qchem.arpack",
"name": "arpack-3.8.0",
"name": "arpack-3.9.1",
"pname": "arpack",
"version": "3.8.0",
"version": "3.9.1",
"description": "A collection of Fortran77 subroutines to solve large scale eigenvalueproblems.",
"homepage": "https://github.com/opencollab/arpack-ng"
},
{
"attribute": "qchem.arpack-mpi",
"name": "arpack-3.8.0",
"name": "arpack-3.9.1",
"pname": "arpack",
"version": "3.8.0",
"version": "3.9.1",
"description": "A collection of Fortran77 subroutines to solve large scale eigenvalueproblems.",
"homepage": "https://github.com/opencollab/arpack-ng"
},
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},
{
"attribute": "qchem.et",
"name": "et-20230823",
"name": "et-20231020",
"pname": "et",
"version": "20230823",
"version": "20231020",
"description": "Electronic structure program for coupled cluster",
"homepage": "https://gitlab.com/eT-program/eT"
},
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},
{
"attribute": "qchem.gpaw",
"name": "gpaw-22.8.0",
"name": "gpaw-23.9.1",
"pname": "gpaw",
"version": "22.8.0",
"version": "23.9.1",
"description": "Density functional theory and beyond within the projector-augmented wave method",
"homepage": "https://wiki.fysik.dtu.dk/gpaw/index.html"
},
{
"attribute": "qchem.gromacs",
"name": "gromacs-2023.2",
"name": "gromacs-2023.3",
"pname": "gromacs",
"version": "2023.2",
"description": "Molecular dynamics software package",
"homepage": "https://www.gromacs.org"
},
{
"attribute": "qchem.gromacsCudaMpi",
"name": "gromacs-2023.2",
"pname": "gromacs",
"version": "2023.2",
"version": "2023.3",
"description": "Molecular dynamics software package",
"homepage": "https://www.gromacs.org"
},
{
"attribute": "qchem.gromacsDouble",
"name": "gromacs-2023.2",
"name": "gromacs-2023.3",
"pname": "gromacs",
"version": "2023.2",
"version": "2023.3",
"description": "Molecular dynamics software package",
"homepage": "https://www.gromacs.org"
},
{
"attribute": "qchem.gromacsDoubleMpi",
"name": "gromacs-2023.2",
"name": "gromacs-2023.3",
"pname": "gromacs",
"version": "2023.2",
"version": "2023.3",
"description": "Molecular dynamics software package",
"homepage": "https://www.gromacs.org"
},
{
"attribute": "qchem.gromacsMpi",
"name": "gromacs-2023.2",
"name": "gromacs-2023.3",
"pname": "gromacs",
"version": "2023.2",
"version": "2023.3",
"description": "Molecular dynamics software package",
"homepage": "https://www.gromacs.org"
},
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},
{
"attribute": "qchem.meep",
"name": "meep-1.25.0",
"name": "meep-1.27.0",
"pname": "meep",
"version": "1.25.0",
"version": "1.27.0",
"description": "Free finite-difference time-domain (FDTD) software for electromagnetic simulations",
"homepage": "https://meep.readthedocs.io/en/latest/"
},
Expand All @@ -505,9 +497,9 @@
},
{
"attribute": "qchem.molcas",
"name": "openmolcas-23.06",
"name": "openmolcas-23.10",
"pname": "openmolcas",
"version": "23.06",
"version": "23.10",
"description": "Advanced quantum chemistry software package",
"homepage": "https://gitlab.com/Molcas/OpenMolcas"
},
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},
{
"attribute": "qchem.mopac",
"name": "mopac-22.0.6",
"name": "mopac-22.1.0",
"pname": "mopac",
"version": "22.0.6",
"version": "22.1.0",
"description": "Semiempirical quantum chemistry",
"homepage": "https://github.com/openmopac/mopac"
},
{
"attribute": "qchem.mpi",
"name": "openmpi-4.1.5",
"name": "openmpi-4.1.6",
"pname": "openmpi",
"version": "4.1.5",
"version": "4.1.6",
"description": "Open source MPI-3 implementation",
"homepage": "https://www.open-mpi.org/"
},
Expand All @@ -569,17 +561,17 @@
},
{
"attribute": "qchem.mrchem",
"name": "mrchem-1.0.2",
"name": "mrchem-1.1.3",
"pname": "mrchem",
"version": "1.0.2",
"version": "1.1.3",
"description": "Numerical real-space code for molecular electronic structure calculations",
"homepage": "https://mrchem.readthedocs.io"
},
{
"attribute": "qchem.mrcpp",
"name": "mrcpp-1.4.2",
"name": "mrcpp-1.5.0",
"pname": "mrcpp",
"version": "1.4.2",
"version": "1.5.0",
"description": "General purpose numerical mathematics library based on multiresolution analysis",
"homepage": "https://mrcpp.readthedocs.io"
},
Expand All @@ -601,25 +593,25 @@
},
{
"attribute": "qchem.nwchem",
"name": "nwchem-7.2.0",
"name": "nwchem-7.2.1",
"pname": "nwchem",
"version": "7.2.0",
"version": "7.2.1",
"description": "Open Source High-Performance Computational Chemistry",
"homepage": "https://nwchemgit.github.io"
},
{
"attribute": "qchem.octave",
"name": "octave-8.2.0",
"name": "octave-8.3.0",
"pname": "octave",
"version": "8.2.0",
"version": "8.3.0",
"description": "Scientific Programming Language",
"homepage": "https://www.gnu.org/software/octave/"
},
{
"attribute": "qchem.octave-opt",
"name": "octave-8.2.0",
"name": "octave-8.3.0",
"pname": "octave",
"version": "8.2.0",
"version": "8.3.0",
"description": "Scientific Programming Language",
"homepage": "https://www.gnu.org/software/octave/"
},
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},
{
"attribute": "qchem.polyply",
"name": "polyply-unstable-15-08-2023",
"pname": "polyply-unstable",
"version": "15-08-2023",
"name": "polyply-1.6.1",
"pname": "polyply",
"version": "1.6.1",
"description": "Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates",
"homepage": "https://github.com/marrink-lab/polyply_1.0"
},
Expand All @@ -713,9 +705,9 @@
},
{
"attribute": "qchem.psi4",
"name": "psi4-1.8.1",
"name": "psi4-1.8.2",
"pname": "psi4",
"version": "1.8.1",
"version": "1.8.2",
"description": "Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python",
"homepage": "http://www.psicode.org/"
},
Expand All @@ -737,9 +729,9 @@
},
{
"attribute": "qchem.qmcpack",
"name": "qmcpack-3.16.0",
"name": "qmcpack-3.17.1",
"pname": "qmcpack",
"version": "3.16.0",
"version": "3.17.1",
"description": "Many-body ab initio Quantum Monte Carlo code for electronic structure calculations",
"homepage": "https://www.qmcpack.org"
},
Expand Down Expand Up @@ -775,6 +767,14 @@
"description": "Modern Fortran wrappers around ScaLAPACK routines",
"homepage": "https://github.com/dftbplus/scalapackfx"
},
{
"attribute": "qchem.sgroup",
"name": "sgroup-1.0",
"pname": "sgroup",
"version": "1.0",
"description": "Determination of the space group and unit cell for a periodic solid",
"homepage": "https://elsevier.digitalcommonsdata.com/datasets/xp76bp3zxs/1"
},
{
"attribute": "qchem.sharc",
"name": "sharc-3.0.1",
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"description": "Molecular dynamics (MD) program suite for excited states",
"homepage": "https://www.sharc-md.org"
},
{
"attribute": "qchem.sharc-unwrapped",
"name": "sharc-3.0.1",
"pname": "sharc",
"version": "3.0.1",
"description": "Molecular dynamics (MD) program suite for excited states",
"homepage": "https://www.sharc-md.org"
},
{
"attribute": "qchem.siesta",
"name": "siesta-4.1.5",
Expand All @@ -849,9 +857,9 @@
},
{
"attribute": "qchem.spglib",
"name": "spglib-2.0.2",
"name": "spglib-2.1.0",
"pname": "spglib",
"version": "2.0.2",
"version": "2.1.0",
"description": "C library for finding and handling crystal symmetries",
"homepage": "https://spglib.github.io/spglib/"
},
Expand All @@ -871,21 +879,13 @@
"description": "Measure memory transfer rates in MB/s for simple computational kernels",
"homepage": "http://www.cs.virginia.edu/stream/ref.html"
},
{
"attribute": "qchem.theodore",
"name": "theodore-3.0",
"pname": "theodore",
"version": "3.0",
"description": "Parallel Python program package for post-processing wave function data from output files of quantum chemical programs",
"homepage": "http://orbkit.github.io/"
},
{
"attribute": "qchem.tinker",
"name": "tinker-8.10.1",
"name": "tinker-8.10.5",
"pname": "tinker",
"version": "8.10.1",
"version": "8.10.5",
"description": "Software Tools for Molecular Design",
"homepage": "https://dasher.wustl.edu/tinker/"
"homepage": "https://github.com/TinkerTools/tinker"
},
{
"attribute": "qchem.travis-analyzer",
Expand All @@ -911,6 +911,14 @@
"description": "Collective communication operations API",
"homepage": null
},
{
"attribute": "qchem.ucx",
"name": "ucx-1.15.0",
"pname": "ucx",
"version": "1.15.0",
"description": "Unified Communication X library",
"homepage": "https://www.openucx.org"
},
{
"attribute": "qchem.veloxchem",
"name": "veloxchem-2022-02-24",
Expand All @@ -927,6 +935,14 @@
"description": "Molecular dynamics visualisation program",
"homepage": "https://www.ks.uiuc.edu/Research/vmd/"
},
{
"attribute": "qchem.vmd-python",
"name": "vmd-python-3.1.2",
"pname": "vmd-python",
"version": "3.1.2",
"description": "Installable VMD as a python module",
"homepage": "https://github.com/Eigenstate/vmd-python"
},
{
"attribute": "qchem.vossvolvox",
"name": "vossvolvox-21.11.2021",
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