Add Nix recipes

Author: ahojukka5

flake.lock

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+{
+  description = "OpenPFC built with Nix";
+
+  inputs.nixpkgs.url = "github:NixOS/nixpkgs/nixos-23.11";
+  inputs.flake-utils.url = "github:numtide/flake-utils";
+
+  outputs = { self, nixpkgs, flake-utils }:
+    flake-utils.lib.eachDefaultSystem (system:
+      let
+        pkgs = import nixpkgs { inherit system; };
+
+        # HeFFTe for development (master branch)
+        heffteDev = pkgs.stdenv.mkDerivation {
+          pname = "heffte";
+          version = "dev";
+          src = pkgs.fetchFromGitHub {
+            owner = "icl-utk-edu";
+            repo = "heffte";
+            rev = "master";
+            sha256 = null; # Allow Nix to compute the hash dynamically
+          };
+          nativeBuildInputs = [ pkgs.cmake pkgs.openmpi pkgs.fftw pkgs.fftwFloat ];
+        };
+
+        # HeFFTe for releases (specific versions)
+        heffteRelease = pkgs.callPackage ./nix/heffte.nix {
+          fftw = pkgs.fftw;
+          fftwFloat = pkgs.fftwFloat;
+          openmpi = pkgs.openmpi;
+          fetchFromGitHub = pkgs.fetchFromGitHub;
+          cmake = pkgs.cmake;
+        };
+
+      in {
+        # Development environment
+        devShells.default = pkgs.mkShell {
+          nativeBuildInputs = [
+            pkgs.cmake
+            pkgs.openmpi
+            pkgs.gcc
+            pkgs.fftw
+            pkgs.fftwFloat
+            pkgs.nlohmann_json
+            heffteDev
+          ];
+          src = ./; # Use the local source for OpenPFC during development
+        };
+
+        # Release builds
+        packages.default = pkgs.callPackage ./nix/default.nix {
+          heffte = heffteRelease;
+          enableDocs = true;
+          enableTests = true;
+          catch2_3 = pkgs.catch2_3;
+        };
+      });
+}

flake.nix

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+# Building with NiX
+
+## What is Nix?
+
+Nix is a powerful package manager and build system that provides reproducible
+builds, declarative configurations, and isolated development environments. It
+solves common problems in software development, such as dependency conflicts,
+non-reproducible builds, and difficulty in managing multiple versions of
+dependencies.
+
+### Key Features of Nix:
+
+- **Reproducibility**: Ensures that builds are consistent across different
+  systems.
+- **Isolation**: Dependencies are isolated, preventing conflicts between
+  projects.
+- **Versioning**: Allows managing multiple versions of dependencies and tools.
+- **Declarative Configuration**: Environments and builds are defined in a single
+  configuration file.
+
+## How We Use Nix in This Project
+
+In this project, Nix is used to manage dependencies and build environments for
+both development and specific versions of the project. This ensures that all
+contributors and users can work with the same setup, regardless of their
+operating system or local configurations.
+
+### Developing OpenPFC
+
+To set up the development environment, where `HeFFTe` is built from its
+respective `master` branch and OpenPFC is built from the local source, run:
+
+```bash
+nix develop
+```
+
+This will create a shell environment with the latest source code for both projects.
+
+### Building Specific Releases
+
+To build a specific release of `OpenPFC` with a specific version of `HeFFTe`, use the `nix build` command with arguments. For example:
+
+```bash
+nix build .#default --arg version "0.1.1" --arg heffteVersion "0.2.1"
+```
+
+This command will build `OpenPFC` version `0.1.1` with `HeFFTe` version `0.2.1`.
+
+### Why Use Nix?
+
+By using Nix, we ensure that:
+
+- All contributors have a consistent development environment.
+- Builds are reproducible and reliable.
+- Managing dependencies and versions is straightforward and conflict-free.
+
+For more information about Nix, visit the [official
+documentation](https://nixos.org/manual/nix/stable/).

nix/README.md

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+{ lib
+, stdenv
+, cmake
+, git
+, mpi
+, heffte
+, nlohmann_json
+, catch2_3 ? null
+, doxygen ? null
+, enableDocs ? false
+, enableTests ? true
+, enableExamples ? true
+, enableApps ? true
+, fetchFromGitHub
+, version ? "dev"
+, src ? ./
+}:
+
+stdenv.mkDerivation rec {
+  pname = "openpfc";
+  inherit version;
+
+  inherit src;
+
+  nativeBuildInputs = [ cmake git ];
+  buildInputs = [ mpi heffte nlohmann_json ]
+    ++ lib.optional enableDocs doxygen
+    ++ lib.optional enableTests catch2_3;
+
+  cmakeFlags = [
+    "-DCMAKE_BUILD_TYPE=Release"
+    "-DOpenPFC_BUILD_TESTS=${if enableTests then "ON" else "OFF"}"
+    "-DOpenPFC_BUILD_EXAMPLES=${if enableExamples then "ON" else "OFF"}"
+    "-DOpenPFC_BUILD_APPS=${if enableApps then "ON" else "OFF"}"
+    "-DOpenPFC_BUILD_DOCUMENTATION=${if enableDocs then "ON" else "OFF"}"
+    "-DHeffte_DIR=${heffte}/lib/cmake/Heffte"
+  ];
+
+  doCheck = enableTests;
+
+  meta = {
+    description = "Phase Field Crystal simulation framework";
+    homepage = "https://github.com/VTT-ProperTune/OpenPFC";
+    license = lib.licenses.agpl3;
+    platforms = lib.platforms.linux;
+  };
+}

nix/default.nix

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+# heffte.nix
+{ stdenv, cmake, fftw, fftwFloat, openmpi, fetchFromGitHub }:
+
+stdenv.mkDerivation {
+  pname = "heffte";
+  version = "2.4.1";
+
+  src = fetchFromGitHub {
+    owner = "icl-utk-edu";
+    repo = "heffte";
+    rev = "v2.4.1";
+    sha256 = "3qCF3nsxjjj3OOks8f4Uu1L3+budRPX1i+iwXy8hLhE=";
+  };
+
+  nativeBuildInputs = [ cmake ];
+  buildInputs = [ fftw fftwFloat openmpi ];
+
+  cmakeFlags = [
+    "-DHeffte_ENABLE_FFTW=ON"
+    "-DHeffte_ENABLE_CUDA=OFF"
+    "-DHeffte_ENABLE_ROCM=OFF"
+    "-DHeffte_ENABLE_ONEAPI=OFF"
+  ];
+}

nix/heffte.nix

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+# test-heffte.nix
+let
+  pkgs = import <nixpkgs> {};
+
+  heffte = pkgs.callPackage ./pkgs/heffte.nix {
+    cmake = pkgs.cmake;
+    fftw = pkgs.fftw;
+    fftwFloat = pkgs.fftwFloat;
+    openmpi = pkgs.openmpi;
+    fetchFromGitHub = pkgs.fetchFromGitHub;
+  };
+in
+heffte