From e3e335b7150bd1dbc4ed9c2ad3279dfa1a2e1a06 Mon Sep 17 00:00:00 2001 From: hydra Date: Sun, 24 Nov 2024 07:15:16 +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 466d0e26..279b6971 100644 --- a/flake.lock +++ b/flake.lock @@ -2,11 +2,11 @@ "nodes": { "nixpkgs": { "locked": { - "lastModified": 1731890469, - "narHash": "sha256-D1FNZ70NmQEwNxpSSdTXCSklBH1z2isPR84J6DQrJGs=", + "lastModified": 1732238832, + "narHash": "sha256-sQxuJm8rHY20xq6Ah+GwIUkF95tWjGRd1X8xF+Pkk38=", "owner": "NixOS", "repo": "nixpkgs", - "rev": "5083ec887760adfe12af64830a66807423a859a7", + "rev": "8edf06bea5bcbee082df1b7369ff973b91618b8d", "type": "github" }, "original": { From 5a7eaaf01e151c27eac112f0361ee005ccb2c597 Mon Sep 17 00:00:00 2001 From: hydra Date: Sun, 24 Nov 2024 07:15:55 +0100 Subject: [PATCH 2/2] update package list --- package_list.json | 8 ++++---- package_list.md | 4 ++-- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/package_list.json b/package_list.json index 03f051d8..e7414f12 100644 --- a/package_list.json +++ b/package_list.json @@ -225,8 +225,8 @@ }, { "attribute": "qchem.exciting", - "name": "exciting-fluorine.0.0", - "pname": "exciting-fluorine.0.0", + "name": "exciting-neon.0.1", + "pname": "exciting-neon.0.1", "version": "", "description": "Full-potential all-electron density-functional-theory package", "homepage": "https://exciting-code.org" @@ -625,9 +625,9 @@ }, { "attribute": "qchem.mpi", - "name": "openmpi-5.0.5", + "name": "openmpi-5.0.6", "pname": "openmpi", - "version": "5.0.5", + "version": "5.0.6", "description": "Open source MPI-3 implementation", "homepage": "https://www.open-mpi.org/" }, diff --git a/package_list.md b/package_list.md index c63295f5..fa1aa6d5 100644 --- a/package_list.md +++ b/package_list.md @@ -28,7 +28,7 @@ | 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 | +| exciting-neon.0.1 | 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 | | fftw-single-3.3.10 | qchem.fftwSinglePrec | Fastest Fourier Transform in the West library | @@ -78,7 +78,7 @@ | 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-23.0.0 | qchem.mopac | Semiempirical quantum chemistry | -| openmpi-5.0.5 | qchem.mpi | Open source MPI-3 implementation | +| openmpi-5.0.6 | qchem.mpi | Open source MPI-3 implementation | | 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 |