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add nix build instructions and README section (#173)
# Conflicts: # README.md
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18
README.md
18
README.md
@ -38,6 +38,7 @@ single- and/or multi-reference wave functions:
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* [Conda](#conda)
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* [Spack](#spack)
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* [Guix](#guix)
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* [Nix](#nix)
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* [Debian/Ubuntu](#debianubuntu)
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* [Installation from source](#installation-from-source)
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* [Minimal requirements (for users):](#minimal-requirements-for-users)
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@ -100,6 +101,23 @@ It can be installed as follows:
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guix package --cores=`getconf _NPROCESSORS_ONLN` --install-from-file=trexio.scm
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```
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#### Nix
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The official releases of TREXIO `>=2.5.` can be used and installed via [Nix](https://nixos.org/).
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This repository provides a [Nix Flake](https://nixos.wiki/wiki/Flakes), where [tools/nix/trexio.nix](https://github.com/TREX-CoE/trexio/blob/master/tools/nix/trexio.nix) provides the build specification.
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You can inspect the flake or build the package with
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```
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nix flake show github:TREX-CoE/trexio
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nix build github:TREX-CoE/trexio
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```
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TREXIO is also part of [NixPkgs](https://github.com/NixOS/nixpkgs) and can be used via that channel.
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```
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nix build nixpkgs#trexio
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```
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#### Debian/Ubuntu
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The official release of TREXIO `2.2.0` is available as a Debian (`.deb`) package thanks to the [Debichem Team](https://wiki.debian.org/Debichem).
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60
flake.lock
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60
flake.lock
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@ -0,0 +1,60 @@
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{
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"nodes": {
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"flake-utils": {
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"inputs": {
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"systems": "systems"
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},
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"locked": {
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"lastModified": 1731533236,
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"narHash": "sha256-l0KFg5HjrsfsO/JpG+r7fRrqm12kzFHyUHqHCVpMMbI=",
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"owner": "numtide",
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"repo": "flake-utils",
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"rev": "11707dc2f618dd54ca8739b309ec4fc024de578b",
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"type": "github"
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},
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"original": {
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"owner": "numtide",
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"repo": "flake-utils",
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"type": "github"
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}
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},
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"nixpkgs": {
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"locked": {
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"lastModified": 1733852629,
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"narHash": "sha256-lXMmrcEg1WxEdPiXpUfkxbJij0xS5acao1Jz4lnrNPY=",
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"owner": "NixOS",
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"repo": "nixpkgs",
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"rev": "9ad61cfc19c1f66e7d7d1ac9c71ae1b187065580",
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"type": "github"
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},
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"original": {
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"owner": "NixOS",
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"repo": "nixpkgs",
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"type": "github"
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}
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},
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"root": {
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"inputs": {
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"flake-utils": "flake-utils",
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"nixpkgs": "nixpkgs"
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}
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},
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"systems": {
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"locked": {
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"lastModified": 1681028828,
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"narHash": "sha256-Vy1rq5AaRuLzOxct8nz4T6wlgyUR7zLU309k9mBC768=",
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"owner": "nix-systems",
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"repo": "default",
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"rev": "da67096a3b9bf56a91d16901293e51ba5b49a27e",
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"type": "github"
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},
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"original": {
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"owner": "nix-systems",
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"repo": "default",
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"type": "github"
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}
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}
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},
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"root": "root",
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"version": 7
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}
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24
flake.nix
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flake.nix
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{
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description = "TREX I/O library";
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inputs = {
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nixpkgs.url = "github:NixOS/nixpkgs";
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flake-utils.url = "github:numtide/flake-utils";
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};
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outputs = { self, nixpkgs, flake-utils }:
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let overlay = import ./tools/nix/overlay.nix;
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in flake-utils.lib.eachDefaultSystem (system:
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let
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pkgs = import nixpkgs {
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inherit system;
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overlays = [ overlay ];
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};
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in
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{
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packages.default = pkgs.trexio;
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}
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) // {
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overlays.default = overlay;
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};
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}
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tools/nix/overlay.nix
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tools/nix/overlay.nix
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final: prev: {
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trexio = final.callPackage ./trexio.nix { };
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haskell = prev.haskell // {
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packageOverrides = hfinal: hprev: {
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trexio-hs = hfinal.callCabal2nix "trexio" ../haskell {
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inherit (final) trexio;
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};
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};
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};
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}
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tools/nix/trexio.nix
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tools/nix/trexio.nix
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{ stdenv
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, lib
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, fetchFromGitHub
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, cmake
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, gfortran
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, hdf5
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, python3
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, emacs
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, swig
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}:
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stdenv.mkDerivation rec {
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pname = "trexio";
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version = "2.5.0";
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src = lib.cleanSourceWith {
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src = ../../.;
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filter = path: type: ! (builtins.elem (builtins.baseNameOf path) [
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"haskell"
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"docker"
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"helpers-debian"
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"ocaml"
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"rust"
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"python"
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] && type == "directory" );
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};
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postPatch = ''
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patchShebangs tools/*
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'';
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nativeBuildInputs = [
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cmake
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gfortran
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emacs
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swig
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python3
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];
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buildInputs = [
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hdf5
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];
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outputs = [ "out" "dev" ];
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doCheck = true;
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meta = with lib; {
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description = "File format and library for the storage of quantum chemical wave functions";
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homepage = "https://trex-coe.github.io/trexio/";
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downloadPage = "https://github.com/TREX-CoE/trexio";
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license = licenses.bsd3;
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maintainers = [ maintainers.sheepforce ];
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};
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}
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@ -5,4 +5,4 @@ To update the version, change:
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- ocaml/trexio/trexio.opam
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- python/pytrexio/_version.py
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- rust/trexio/Cargo.toml
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- tools/nix/trexio.nix
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