From 3266b0d4141786c0c73128818d9f45123c329317 Mon Sep 17 00:00:00 2001 From: hydra Date: Tue, 12 Nov 2024 08:54:15 +0100 Subject: [PATCH 1/2] update flake.lock --- flake.lock | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/flake.lock b/flake.lock index 16346342..ff840e8c 100644 --- a/flake.lock +++ b/flake.lock @@ -2,11 +2,11 @@ "nodes": { "nixpkgs": { "locked": { - "lastModified": 1728472043, - "narHash": "sha256-+fUCZ7C34cp+bY5E9Hw4biRyI+IINVsO+sXFCieWkZA=", + "lastModified": 1731245184, + "narHash": "sha256-vmLS8+x+gHRv1yzj3n+GTAEObwmhxmkkukB2DwtJRdU=", "owner": "NixOS", "repo": "nixpkgs", - "rev": "4fa56ac6d86a213b556d4db9b1cb43a51b3e40ec", + "rev": "aebe249544837ce42588aa4b2e7972222ba12e8f", "type": "github" }, "original": { From f74c9ed03f95b5cfa6d0793175034eac0d19fbed Mon Sep 17 00:00:00 2001 From: hydra Date: Tue, 12 Nov 2024 08:54:26 +0100 Subject: [PATCH 2/2] update package list --- package_list.json | 92 +++++++++++++++++++++++++++-------------------- package_list.md | 28 ++++++++------- 2 files changed, 69 insertions(+), 51 deletions(-) diff --git a/package_list.json b/package_list.json index c1c1c6da..c2a23f2f 100644 --- a/package_list.json +++ b/package_list.json @@ -17,9 +17,9 @@ }, { "attribute": "qchem.amd-fftw", - "name": "amd-fftw-4.2", + "name": "amd-fftw-5.0", "pname": "amd-fftw", - "version": "4.2", + "version": "5.0", "description": "Fastest Fourier Transform in the West library optimized for AMD Epyc CPUs", "homepage": "http://www.fftw.org/" }, @@ -215,6 +215,14 @@ "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" }, + { + "attribute": "qchem.exchcxx", + "name": "ExchCXX-unstable-2024-07-28", + "pname": "ExchCXX-unstable", + "version": "2024-07-28", + "description": "Exchange correlation library for density functional theory calculations", + "homepage": "https://github.com/wavefunction91/ExchCXX" + }, { "attribute": "qchem.exciting", "name": "exciting-fluorine.0.0", @@ -271,6 +279,14 @@ "description": "Program for computational spectroscopy and calculations of molecular properties", "homepage": "https://github.com/gator-program/gator" }, + { + "attribute": "qchem.gau2grid", + "name": "gau2grid-2.0.7", + "pname": "gau2grid", + "version": "2.0.7", + "description": "Fast computation of a gaussian and its derivative on a grid", + "homepage": "https://github.com/dgasmith/gau2grid" + }, { "attribute": "qchem.gaussview", "name": "gaussview-6.0.16", @@ -279,6 +295,14 @@ "description": "GUI for the Gaussian quantum chemistry software package", "homepage": "http://gaussian.com/gaussian16" }, + { + "attribute": "qchem.gauxc", + "name": "GauXC-unstable-2024-09-30", + "pname": "GauXC-unstable", + "version": "2024-09-30", + "description": "Evaluation of quantities related to the exchange-correlation energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory", + "homepage": "https://github.com/wavefunction91/GauXC" + }, { "attribute": "qchem.gdma", "name": "gdma-2.3.3", @@ -329,33 +353,33 @@ }, { "attribute": "qchem.gromacs", - "name": "gromacs-2024.3", + "name": "gromacs-2024.4", "pname": "gromacs", - "version": "2024.3", + "version": "2024.4", "description": "Molecular dynamics software package", "homepage": "https://www.gromacs.org" }, { "attribute": "qchem.gromacsDouble", - "name": "gromacs-2024.3", + "name": "gromacs-2024.4", "pname": "gromacs", - "version": "2024.3", + "version": "2024.4", "description": "Molecular dynamics software package", "homepage": "https://www.gromacs.org" }, { "attribute": "qchem.gromacsDoubleMpi", - "name": "gromacs-2024.3", + "name": "gromacs-2024.4", "pname": "gromacs", - "version": "2024.3", + "version": "2024.4", "description": "Molecular dynamics software package", "homepage": "https://www.gromacs.org" }, { "attribute": "qchem.gromacsMpi", - "name": "gromacs-2024.3", + "name": "gromacs-2024.4", "pname": "gromacs", - "version": "2024.3", + "version": "2024.4", "description": "Molecular dynamics software package", "homepage": "https://www.gromacs.org" }, @@ -377,17 +401,17 @@ }, { "attribute": "qchem.hdf5", - "name": "hdf5-cpp-1.14.4.3", + "name": "hdf5-cpp-1.14.5", "pname": "hdf5-cpp", - "version": "1.14.4.3", + "version": "1.14.5", "description": "Data model, library, and file format for storing and managing data", "homepage": "https://www.hdfgroup.org/HDF5/" }, { "attribute": "qchem.hdf5-full", - "name": "hdf5-cpp-fortran-1.14.4.3", + "name": "hdf5-cpp-fortran-1.14.5", "pname": "hdf5-cpp-fortran", - "version": "1.14.4.3", + "version": "1.14.5", "description": "Data model, library, and file format for storing and managing data", "homepage": "https://www.hdfgroup.org/HDF5/" }, @@ -423,6 +447,14 @@ "description": "Calculator and visualiser for Intrinsic Bond Orbitals", "homepage": "http://www.iboview.org/index.html" }, + { + "attribute": "qchem.integratorxx", + "name": "IntegratorXX-unstable-2023-08-10", + "pname": "IntegratorXX-unstable", + "version": "2023-08-10", + "description": "Reusable DFT Grids for the Masses", + "homepage": "https://github.com/wavefunction91/IntegratorXX" + }, { "attribute": "qchem.janpa", "name": "janpa-2.02", @@ -553,17 +585,17 @@ }, { "attribute": "qchem.molcas", - "name": "openmolcas-24.06", + "name": "openmolcas-24.10", "pname": "openmolcas", - "version": "24.06", + "version": "24.10", "description": "Advanced quantum chemistry software package", "homepage": "https://gitlab.com/Molcas/OpenMolcas" }, { "attribute": "qchem.molcasDice", - "name": "openmolcas-24.06", + "name": "openmolcas-24.10", "pname": "openmolcas", - "version": "24.06", + "version": "24.10", "description": "Advanced quantum chemistry software package", "homepage": "https://gitlab.com/Molcas/OpenMolcas" }, @@ -599,14 +631,6 @@ "description": "Open source MPI-3 implementation", "homepage": "https://www.open-mpi.org/" }, - { - "attribute": "qchem.mpifx", - "name": "mpifx-1.3.1", - "pname": "mpifx", - "version": "1.3.1", - "description": "Modern Fortran wrappers around MPI routines", - "homepage": "https://github.com/dftbplus/mpifx" - }, { "attribute": "qchem.mrcc", "name": "mrcc-2023.08.28", @@ -697,9 +721,9 @@ }, { "attribute": "qchem.orca", - "name": "orca-6.0.0", + "name": "orca-6.0.1", "pname": "orca", - "version": "6.0.0", + "version": "6.0.1", "description": "Ab initio quantum chemistry program package", "homepage": "https://orcaforum.kofo.mpg.de/" }, @@ -831,14 +855,6 @@ "description": "Library of high-performance linear algebra routines for parallel distributed memory machines", "homepage": "http://www.netlib.org/scalapack/" }, - { - "attribute": "qchem.scalapackfx", - "name": "scalapackfx-1.1", - "pname": "scalapackfx", - "version": "1.1", - "description": "Modern Fortran wrappers around ScaLAPACK routines", - "homepage": "https://github.com/dftbplus/scalapackfx" - }, { "attribute": "qchem.sgroup", "name": "sgroup-1.0", @@ -921,9 +937,9 @@ }, { "attribute": "qchem.simple-dftd3", - "name": "simple-dftd3-1.1.1", + "name": "simple-dftd3-1.2.0", "pname": "simple-dftd3", - "version": "1.1.1", + "version": "1.2.0", "description": "Reimplementation of the DFT-D3 program", "homepage": "https://github.com/dftd3/simple-dftd3" }, diff --git a/package_list.md b/package_list.md index 43088919..3995ab6f 100644 --- a/package_list.md +++ b/package_list.md @@ -2,7 +2,7 @@ |------|-----------|-------------| | stdenv-linux-haswell | qchem.aggressiveStdenv | The default build environment for Unix packages in Nixpkgs | | AmberTools-24 | qchem.ambertools | Tools for molecular mechanics and molecular dynamics with AMBER | -| amd-fftw-4.2 | qchem.amd-fftw | Fastest Fourier Transform in the West library optimized for AMD Epyc CPUs | +| amd-fftw-5.0 | qchem.amd-fftw | Fastest Fourier Transform in the West library optimized for AMD Epyc CPUs | | arpack-3.9.1 | qchem.arpack | A collection of Fortran77 subroutines to solve large scale eigenvalueproblems. | | arpack-3.9.1 | qchem.arpack-mpi | A collection of Fortran77 subroutines to solve large scale eigenvalueproblems. | | Autodock-Vina-1.2.3 | qchem.autodock-vina | Molecular docking with classical scoring functions | @@ -27,6 +27,7 @@ | ergoscf-3.8.2 | qchem.ergoscf | Quantum chemistry program for large-scale self-consistent field calculations | | et-20240909 | qchem.et | Electronic structure program for coupled cluster | | exatensor-2020-07-15 | qchem.exatensor | ExaTENSOR is a basic numerical tensor algebra library fordistributed HPC systems equipped with multicore CPU and NVIDIA or AMD GPU. | +| ExchCXX-unstable-2024-07-28 | qchem.exchcxx | Exchange correlation library for density functional theory calculations | | exciting-fluorine.0.0 | qchem.exciting | Full-potential all-electron density-functional-theory package | | fftw-double-3.3.10 | qchem.fftw | Fastest Fourier Transform in the West library | | fftw-double-3.3.10 | qchem.fftw-mpi | Fastest Fourier Transform in the West library | @@ -34,25 +35,28 @@ | gabedit-2.5.1 | qchem.gabedit | Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages | | gamess-us-2024R2P1 | qchem.gamess-us | GAMESS is a program for ab initio molecular quantum chemistry | | gator-0.2.0 | qchem.gator | Program for computational spectroscopy and calculations of molecular properties | +| gau2grid-2.0.7 | qchem.gau2grid | Fast computation of a gaussian and its derivative on a grid | | gaussview-6.0.16 | qchem.gaussview | GUI for the Gaussian quantum chemistry software package | +| GauXC-unstable-2024-09-30 | qchem.gauxc | Evaluation of quantities related to the exchange-correlation energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory | | gdma-2.3.3 | qchem.gdma | Global Distributed Multipole Analysis from Gaussian Wavefunctions | | gfn0-unstable-2024-07-18 | qchem.gfn0 | Standalone implementation of the GFN0-xTB method | | gfnff-unstable-2024-08-02 | qchem.gfnff | A standalone library of the GFN-FF method. Extracted in large parts from the xtb program | | gMultiwfn-3.4.1-0 | qchem.gmultiwfn | gfortran port of Multiwfn | | gpaw-24.1.0 | qchem.gpaw | Density functional theory and beyond within the projector-augmented wave method | | graci-20231004 | qchem.graci | General Reference Configuration Interaction package | -| gromacs-2024.3 | qchem.gromacs | Molecular dynamics software package | -| gromacs-2024.3 | qchem.gromacsDouble | Molecular dynamics software package | -| gromacs-2024.3 | qchem.gromacsDoubleMpi | Molecular dynamics software package | -| gromacs-2024.3 | qchem.gromacsMpi | Molecular dynamics software package | +| gromacs-2024.4 | qchem.gromacs | Molecular dynamics software package | +| gromacs-2024.4 | qchem.gromacsDouble | Molecular dynamics software package | +| gromacs-2024.4 | qchem.gromacsDoubleMpi | Molecular dynamics software package | +| gromacs-2024.4 | qchem.gromacsMpi | Molecular dynamics software package | | gsl-2.8 | qchem.gsl | GNU Scientific Library, a large numerical library | | harminv-1.4.2 | qchem.harminv | Harmonic inversion algorithm of Mandelshtam: decompose signal into sum of decaying sinusoids | -| hdf5-cpp-1.14.4.3 | qchem.hdf5 | Data model, library, and file format for storing and managing data | -| hdf5-cpp-fortran-1.14.4.3 | qchem.hdf5-full | Data model, library, and file format for storing and managing data | +| hdf5-cpp-1.14.5 | qchem.hdf5 | Data model, library, and file format for storing and managing data | +| hdf5-cpp-fortran-1.14.5 | qchem.hdf5-full | Data model, library, and file format for storing and managing data | | hpcg-3.1 | qchem.hpcg | HPC conjugate gradient benchmark | | hpl-2.3 | qchem.hpl | Portable Implementation of the Linpack Benchmark for Distributed-Memory Computers | | i-pi-3.0 | qchem.i-pi | Universal force engine for ab initio and force field driven (path integral) molecular dynamics | | IboView-20211019-RevA | qchem.iboview | Calculator and visualiser for Intrinsic Bond Orbitals | +| IntegratorXX-unstable-2023-08-10 | qchem.integratorxx | Reusable DFT Grids for the Masses | | janpa-2.02 | qchem.janpa | Natural atomic orbital population analysis | | libGDSII-0.21 | qchem.libGDSII | Library and command-line utility for reading GDSII geometry files | | libecpint-1.0.7 | qchem.libecpint | C++ library for the efficient evaluation of integrals over effective core potentials | @@ -69,13 +73,12 @@ | MacroQC-1.0.6-2022-09-09 | qchem.macroqc | An electronic structure theory software for large-scale applications | | meep-1.29.0 | qchem.meep | Free finite-difference time-domain (FDTD) software for electromagnetic simulations | | mkl-2023.1.0.46342 | qchem.mkl | Intel OneAPI Math Kernel Library | -| openmolcas-24.06 | qchem.molcas | Advanced quantum chemistry software package | -| openmolcas-24.06 | qchem.molcasDice | Advanced quantum chemistry software package | +| openmolcas-24.10 | qchem.molcas | Advanced quantum chemistry software package | +| openmolcas-24.10 | qchem.molcasDice | Advanced quantum chemistry software package | | molden-6.3 | qchem.molden | Display and manipulate molecular structures | | moltemplate-2.20.21 | qchem.moltemplate | A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies | | mopac-22.1.1 | qchem.mopac | Semiempirical quantum chemistry | | openmpi-5.0.5 | qchem.mpi | Open source MPI-3 implementation | -| mpifx-1.3.1 | qchem.mpifx | Modern Fortran wrappers around MPI routines | | mrcc-2023.08.28 | qchem.mrcc | MRCC is a suite of ab initio and density functional quantum chemistry programs for high-accuracy electronic structure calculations. | | mrchem-1.1.4 | qchem.mrchem | Numerical real-space code for molecular electronic structure calculations | | mrcpp-1.5.0 | qchem.mrcpp | General purpose numerical mathematics library based on multiresolution analysis | @@ -87,7 +90,7 @@ | octave-9.2.0 | qchem.octave-opt | Scientific Programming Language | | octopus-14.1 | qchem.octopus | Real-space time dependent density-functional theory code | | openmm-8.1.2 | qchem.openmm | Toolkit for molecular simulation using high performance GPU code | -| orca-6.0.0 | qchem.orca | Ab initio quantum chemistry program package | +| orca-6.0.1 | qchem.orca | Ab initio quantum chemistry program package | | orient-5.0.10 | qchem.orient | Program for carrying out calculations of various kinds for an assembly of interacting molecules | | osu-benchmark-5.6.3 | qchem.osu-benchmark | MPI micro benchmark suite | | packmol-20.14.2 | qchem.packmol | Generating initial configurations for molecular dynamics | @@ -104,7 +107,6 @@ | quantum-espresso-7.2 | qchem.quantum-espresso | Electronic-structure calculations and materials modeling at the nanoscale | | salmon-2.2.1 | qchem.salmon | Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience | | scalapack-2.2.1 | qchem.scalapack | Library of high-performance linear algebra routines for parallel distributed memory machines | -| scalapackfx-1.1 | qchem.scalapackfx | Modern Fortran wrappers around ScaLAPACK routines | | sgroup-1.0 | qchem.sgroup | Determination of the space group and unit cell for a periodic solid | | sharc-3.0.1 | qchem.sharc | Molecular dynamics (MD) program suite for excited states | | sharc-3.0.1 | qchem.sharc-bagel | Molecular dynamics (MD) program suite for excited states | @@ -115,7 +117,7 @@ | sharc-3.0.1 | qchem.sharc-unwrapped | Molecular dynamics (MD) program suite for excited states | | siesta-4.1.5 | qchem.siesta | First-principles materials simulation code using DFT | | siesta-4.1.5 | qchem.siesta-mpi | First-principles materials simulation code using DFT | -| simple-dftd3-1.1.1 | qchem.simple-dftd3 | Reimplementation of the DFT-D3 program | +| simple-dftd3-1.2.0 | qchem.simple-dftd3 | Reimplementation of the DFT-D3 program | | slurm-tools-1.2.2 | qchem.slurm-tools | Collection of scripts to integrate nix and slurm | | spglib-2.5.0 | qchem.spglib | C library for finding and handling crystal symmetries | | stdenv-linux-haswell | qchem.stdenv | The default build environment for Unix packages in Nixpkgs |