Adds a nix flake and support for it

.clangd

@@ -0,0 +1,3 @@
+CompileFlags: # Tweak the parse settings, example directory given to show format
+  Add:
+    - "-I./include"

.github/workflows/build_test.yml

@@ -6,6 +6,7 @@ on:
   pull_request:
     branches: ["main"]
     tags: "v*"
+  workflow_dispatch:
 env:
   BUILD_TYPE: Release
   CPM_SOURCE_CACHE: ${{github.workspace}}/cache/cpm

.gitignore

@@ -45,3 +45,5 @@ coverage/
 *.cube
 *.pgrid
 *.ply
+.direnv
+.envrc

3rdparty/CMakeLists.txt

@@ -1,5 +1,6 @@
 set(CMAKE_UNITY_BUILD OFF)
 
+if (NOT NIX_BUILD)
 CPMAddPackage(
     NAME fmt
     GITHUB_REPOSITORY "fmtlib/fmt"
@@ -14,6 +15,8 @@ CPMAddPackage(
     VERSION "1.x"
 )
 
+endif ()
+
 if(NOT "${USE_SYSTEM_TBB}")
 
 set(TBB_OPTIONS "")
@@ -30,15 +33,17 @@ endif()
 if(WIN32 AND CMAKE_CXX_COMPILER_ID STREQUAL "GNU")
     list(APPEND TBB_OPTIONS "CMAKE_CXX_FLAGS=-O2 -fno-stack-clash-protection -fno-fcf-protection")
 endif()
-
+if (NOT NIX_BUILD)
 CPMAddPackage(
     NAME oneTBB
     GITHUB_REPOSITORY "uxlfoundation/oneTBB"
     VERSION "2022.2.0"
     OPTIONS ${TBB_OPTIONS}
 )
 endif()
+endif()
 
+if (NOT NIX_BUILD)
 CPMAddPackage(
     NAME unordered_dense
     GITHUB_REPOSITORY "martinus/unordered_dense"
@@ -59,19 +64,21 @@ CPMAddPackage(
     VERSION "2.4.2"
 )
 
+endif()
 if("${USE_MLX}")
 CPMAddPackage(
     NAME mlx
     GITHUB_REPOSITORY "ml-explore/mlx"
     VERSION "0.6.0"
 )
 else()
+if (NOT NIX_BUILD)
 CPMAddPackage(
     NAME "nlohmann_json"
     GITHUB_REPOSITORY "nlohmann/json"
     VERSION "3.11.3"
 )
-
+endif()
 endif()
 
 if(NOT "${USE_SYSTEM_EIGEN}")
@@ -88,7 +95,7 @@ if("${eigen3_ADDED}")
 endif()
 
 endif()
-
+if (NOT NIX_BUILD)
 CPMAddPackage(
     NAME gemmi
     GITHUB_REPOSITORY project-gemmi/gemmi
@@ -122,7 +129,7 @@ if("${LBFGSpp_ADDED}")
     add_library(LBFGSpp::LBFGSpp INTERFACE IMPORTED GLOBAL)
     target_include_directories(LBFGSpp::LBFGSpp INTERFACE "${LBFGSpp_SOURCE_DIR}/include")
 endif()
-
+endif()
 if("${USE_QCINT}")
     set(LIBCINT_REPOSITORY "sunqm/qcint")
 else()
@@ -135,7 +142,7 @@ endif ()
 
 # Add compiler flags to fix the implicit function declaration error
 set(LIBCINT_C_FLAGS "-Wno-implicit-function-declaration -Wno-deprecated-non-prototype -D_GNU_SOURCE")
-
+if (NOT NIX_BUILD)
 CPMAddPackage(
     NAME libcint
     GITHUB_REPOSITORY "${LIBCINT_REPOSITORY}"
@@ -152,15 +159,15 @@ CPMAddPackage(
         ${LIBCINT_BUILD_TYPE}
     VERSION "6.1.2"
 )
-
+endif()
 # Apply the flags to the target after it's created
 if(TARGET cint)
     target_compile_options(cint PRIVATE 
         -Wno-implicit-function-declaration
         -Wno-deprecated-non-prototype
     )
 endif()
-
+if (NOT NIX_BUILD)
 add_library(libcint::libcint INTERFACE IMPORTED GLOBAL) 
 target_link_libraries(libcint::libcint INTERFACE cint)
 target_include_directories(
@@ -169,7 +176,7 @@ target_include_directories(
     "${libcint_SOURCE_DIR}/src"
     "${libcint_BINARY_DIR}/include"
 )
-
+endif()
 if(NOT "${USE_SYSTEM_LIBXC}")
 CPMAddPackage(
     NAME Libxc
@@ -188,11 +195,10 @@ target_include_directories(
     "${Libxc_BINARY_DIR}/src"
     "${Libxc_BINARY_DIR}"
 )
-
 endif()
 
 
-if("${WITH_PYTHON_BINDINGS}")
+if("${WITH_PYTHON_BINDINGS}" AND NOT NIX_BUILD)
 CPMAddPackage(
     NAME nanobind
     GITHUB_REPOSITORY "wjakob/nanobind"

3rdparty/nix/dftd4.nix

@@ -0,0 +1,89 @@
+{
+  stdenv,
+  lib,
+  fetchFromGitHub,
+  buildType ? "cmake",
+  pkgs,
+  src,
+  version,
+}:
+
+assert !pkgs.blas.isILP64 && !pkgs.lapack.isILP64;
+assert (
+  builtins.elem buildType [
+    "meson"
+    "cmake"
+  ]
+);
+
+stdenv.mkDerivation {
+  pname = "dftd4";
+  inherit version;
+  inherit src;
+
+  nativeBuildInputs =
+    with pkgs;
+    [
+      gfortran
+      pkg-config
+      python3
+    ]
+    ++ lib.optionals (buildType == "meson") [
+      meson
+      ninja
+    ]
+    ++ lib.optional (buildType == "cmake") cmake;
+
+  buildInputs = with pkgs; [
+    blas
+    lapack
+    eigen
+  ];
+
+  propagatedBuildInputs = with pkgs; [
+    mctc-lib
+    mstore
+    multicharge
+  ];
+
+  cmakeFlags = [
+    (lib.strings.cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))
+    "-DDFTD4_USE_EIGEN=ON"
+    "-DBUILD_SHARED_LIBS=OFF"
+  ];
+
+  doCheck = true;
+
+  postPatch = ''
+    patchShebangs --build \
+      config/install-mod.py \
+      app/tester.py
+  '';
+
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+  postInstall = ''
+    TARGET_DIR="$out/lib/cmake/dftd4"
+        mkdir -p "$TARGET_DIR"
+
+        cat > "$TARGET_DIR/dftd4Config.cmake" <<EOF
+    include("\''${CMAKE_CURRENT_LIST_DIR}/dftd4Targets.cmake")
+
+    set_target_properties(dftd4::dftd4 PROPERTIES
+      INTERFACE_INCLUDE_DIRECTORIES "\''${CMAKE_CURRENT_LIST_DIR}/../../../include/dftd4"
+    )
+    EOF
+  '';
+  meta = {
+    description = "Generally Applicable Atomic-Charge Dependent London Dispersion Correction";
+    mainProgram = "dftd4";
+    license = with lib.licenses; [
+      lgpl3Plus
+      gpl3Plus
+    ];
+    homepage = "https://github.com/grimme-lab/dftd4";
+    platforms = lib.platforms.linux;
+    maintainers = [ lib.maintainers.sheepforce ];
+  };
+}

3rdparty/nix/gemmi.nix

@@ -0,0 +1,29 @@
+{ pkgs, stdenv, ... }:
+stdenv.mkDerivation rec {
+  pname = "gemmi";
+  version = "0.6.5";
+  src = pkgs.fetchFromGitHub {
+    owner = "project-gemmi";
+    repo = "gemmi";
+    tag = "v${version}";
+    hash = "sha256-JJ6YBsdL3J+d0ihuJ2Nowp40c7FkDdfTqBhDrxWgSFw=";
+  };
+  dontBuild = true;
+  dontConfigure = true;
+
+  installPhase = ''
+      mkdir -p $out/include
+      cp -r include/* $out/include/
+      TARGET_DIR="$out/lib/cmake/gemmi"
+      mkdir -p "$TARGET_DIR"
+      cat > "$TARGET_DIR/gemmiConfig.cmake" <<EOF
+      if(NOT TARGET gemmi::gemmi)
+        add_library(gemmi::gemmi INTERFACE IMPORTED)
+      endif()
+
+      set_target_properties(gemmi::gemmi PROPERTIES
+        INTERFACE_INCLUDE_DIRECTORIES "$out/include"
+      )
+    EOF
+  '';
+}

3rdparty/nix/lbfgspp.nix

@@ -0,0 +1,29 @@
+{
+  lib,
+  stdenv,
+  cmake,
+  eigen,
+  version,
+  src,
+}:
+
+stdenv.mkDerivation {
+  pname = "lbfgspp";
+  inherit src;
+  inherit version;
+  nativeBuildInputs = [ cmake ];
+
+  propagatedBuildInputs = [ eigen ];
+
+  cmakeFlags = [
+    "-DCMAKE_INSTALL_INCLUDEDIR=include"
+  ];
+
+  meta = with lib; {
+    description = "A header-only C++ library for L-BFGS and L-BFGS-B algorithms";
+    homepage = "https://github.com/yixuan/LBFGSpp";
+    license = licenses.mit;
+    platforms = platforms.all;
+    maintainers = [ ];
+  };
+}

3rdparty/nix/libcint.nix

@@ -0,0 +1,66 @@
+{
+  stdenv,
+  lib,
+  fetchFromGitHub,
+  cmake,
+  blas,
+  python3,
+  src,
+  version,
+}:
+
+stdenv.mkDerivation rec {
+  pname = "libcint";
+  inherit version;
+  inherit src;
+
+  postPatch = ''
+    sed -i 's/libcint.so/libcint${stdenv.hostPlatform.extensions.sharedLibrary}/g' testsuite/*.py
+    mkdir -p $out/lib/cmake/libcint
+    cat > $out/lib/cmake/libcint/libcintConfig.cmake <<EOF
+      set(Libcint_FOUND TRUE)
+      # Use placeholder "out" to refer to this package's installation path
+      set(LIBCINT_INCLUDE_DIRS "${placeholder "out"}/include")
+      set(LIBCINT_LIBRARIES "${placeholder "out"}/lib/libcint.a")
+
+      if(NOT TARGET libcint::libcint)
+        add_library(libcint::libcint UNKNOWN IMPORTED)
+        set_target_properties(libcint::libcint PROPERTIES
+          IMPORTED_LOCATION "\''${LIBCINT_LIBRARIES}"
+          INTERFACE_INCLUDE_DIRECTORIES "\''${LIBCINT_INCLUDE_DIRS}"
+        )
+      endif()
+  '';
+  nativeBuildInputs = [ cmake ];
+  buildInputs = [ blas ];
+  cmakeFlags = [
+    "-DCMAKE_INSTALL_PREFIX=" # ends up double-adding /nix/store/... prefix, this avoids issue
+    "-DWITH_FORTRAN=OFF"
+    "-DWITH_CINT2_INTERFACE=OFF"
+    "-DENABLE_STATIC=ON"
+    "-DBUILD_SHARED_LIBS=OFF"
+    "-DPYPZPX=ON"
+    "-DBUILD_MARCH_NATIVE=ON"
+    "-DWITH_RANGE_COULOMB=ON"
+  ];
+  env.NIX_CFLAGS_COMPILE = "-Wno-implicit-function-declaration -Wno-deprecated-non-prototype -D_GNU_SOURCE";
+  strictDeps = true;
+
+  doCheck = true;
+  nativeCheckInputs = [ python3.pkgs.numpy ];
+
+  meta = {
+    description = "General GTO integrals for quantum chemistry";
+    longDescription = ''
+      libcint is an open source library for analytical Gaussian integrals.
+      It provides C/Fortran API to evaluate one-electron / two-electron
+      integrals for Cartesian / real-spheric / spinor Gaussian type functions.
+    '';
+    homepage = "http://wiki.sunqm.net/libcint";
+    downloadPage = "https://github.com/sunqm/libcint";
+    changelog = "https://github.com/sunqm/libcint/blob/master/ChangeLog";
+    license = lib.licenses.bsd2;
+    maintainers = [ ];
+    platforms = lib.platforms.unix;
+  };
+}