Support for building chem-evolution with nix

CMakeLists.txt

@@ -20,7 +20,8 @@ if(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
     string(CONCAT CMAKE_Fortran_FLAGS
         "-g -O3"
         " -fno-align-commons -fdefault-real-8 -fdefault-double-8"
-        " -ffixed-line-length-none -O -w -fd-lines-as-comments")
+        " -ffixed-line-length-none -O -w -fd-lines-as-comments"
+	" -fallow-argument-mismatch")
 elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
     string(CONCAT CMAKE_Fortran_FLAGS
         "-g -O3"
@@ -71,6 +72,12 @@ include_directories(src/graphics)
 include_directories(${PYTHON_INCLUDE_DIRS})
 set(LIBS "${LIBS};${PYTHON_LIBRARIES}")
 
+if(DEFINED PYTHON_NUMPY_INCLUDE_DIR)
+	include_directories(${PYTHON_NUMPY_INCLUDE_DIR})
+else()
+	message(WARNING "PYTHON_NUMPY_INCLUDE_DIR not set, this may fail if numpy has been installed locally, using pip for example")
+endif()
+
 add_definitions(-DWITH_CMAKE)
 add_definitions(-DVERSION="${PROJECT_VERSION}")
 add_definitions(-DESTER_DATADIR="${CMAKE_INSTALL_PREFIX}/share")

default.nix

@@ -0,0 +1,12 @@
+{
+  pkgs ?
+    import (
+      builtins.fetchTarball {
+        name = "nixos-gcc13";
+        url = "https://github.com/nixos/nixpkgs/archive/e24b4c09e963677b1beea49d411cd315a024ad3a.tar.gz";
+        sha256 = "1m383nldy1jvl8n2jw02l26w9iib4b2a9341c1kf74miaahw7qx6";
+      }
+    )
+    {},
+}:
+pkgs.callPackage ./package.nix {}

package.nix

@@ -0,0 +1,79 @@
+{
+  lib,
+  stdenv,
+  cmake,
+  pkg-config,
+  swig,
+  binutils,
+  which,
+  gfortran,
+  blas,
+  glibc,
+  lapack,
+  hdf5-cpp,
+  python3,
+  llvmPackages,
+  makeBinaryWrapper,
+}: let
+  pythonWithPackages = python3.withPackages (p: [p.numpy p.matplotlib p.tkinter]);
+  pythonPath = "$out/lib/python:${pythonWithPackages}/${pythonWithPackages.sitePackages}";
+  pythonExecutable = "${pythonWithPackages}/bin/${pythonWithPackages.executable}";
+in
+  stdenv.mkDerivation {
+    pname = "ester";
+    version = "0";
+
+    src = lib.fileset.toSource {
+      root = ./.;
+      fileset = lib.fileset.gitTracked ./.;
+    };
+
+    cmakeFlags = [
+      "-DPYTHON_SITE=lib/python"
+      #"-DCBLAS_LIBRARIES=cblas"
+    ];
+    preConfigure = ''
+      numpy_include=$(${pythonExecutable} -c "import numpy; print(numpy.get_include())")
+      cmakeFlagsArray+=("-DPYTHON_NUMPY_INCLUDE_DIR=$numpy_include")
+    '';
+
+    dontStrip = stdenv.isDarwin;
+
+    nativeBuildInputs = [
+      cmake
+      pkg-config
+      swig
+      binutils
+      which
+      gfortran
+      makeBinaryWrapper
+      glibc.debug
+    ];
+
+    buildInputs =
+      [
+        blas
+        lapack
+        hdf5-cpp.dev
+        pythonWithPackages
+      ]
+      ++ lib.optional stdenv.cc.isClang llvmPackages.openmp;
+
+    #postPatch = ''
+    #  substituteInPlace python/CMakeLists.txt --replace 'execute_process(' 'set(PYTHON_SITE "$out/lib/python")\n# execute_process('
+    #'';
+
+    postInstall =
+      /*
+      bash
+      */
+      ''
+        for prog in ester_info gen_output star1d star2d star_evol version; do
+          wrapProgram  "$out/bin/$prog" \
+            --set NIX_PYTHONPREFIX "${python3}" \
+            --set NIX_PYTHONEXECUTABLE ${pythonExecutable} \
+            --set NIX_PYTHONPATH ${pythonPath} \
+            --set PYTHONNOUSERSITE "true"
+        done
+      '';
+  }

src/utils/stack.cpp

@@ -4,6 +4,7 @@
 #include "stack.h"
 
 #include <stdlib.h>
+#include <cstdint>
 #include <string>
 #include <iostream>
 #include <sstream>