Merge pull request #299273 from NickCao/toml-f

xTB ecosystem: build with meson, fix (cross) compilation

10 files changed, 74 insertions, 87 deletions

diff --git a/pkgs/development/libraries/science/chemistry/dftd4/default.nix b/pkgs/development/libraries/science/chemistry/dftd4/default.nix
index 087c6e7d01de5..ea7aafd156ae6 100644
--- a/pkgs/development/libraries/science/chemistry/dftd4/default.nix
+++ b/pkgs/development/libraries/science/chemistry/dftd4/default.nix
@@ -1,8 +1,11 @@
 { stdenv
 , lib
 , fetchFromGitHub
-, cmake
 , gfortran
+, meson
+, ninja
+, pkg-config
+, python3
 , blas
 , lapack
 , mctc-lib
@@ -23,23 +26,20 @@ stdenv.mkDerivation rec {
     hash = "sha256-VIV9953hx0MZupOARdH+P1h7JtZeJmTlqtO8si+lwdU=";
   };
 
-  nativeBuildInputs = [ cmake gfortran ];
+  nativeBuildInputs = [ gfortran meson ninja pkg-config python3 ];
 
   buildInputs = [ blas lapack mctc-lib mstore multicharge ];
 
   outputs = [ "out" "dev" ];
 
-  # Fix the Pkg-Config files for doubled store paths
+  doCheck = true;
+
   postPatch = ''
-    substituteInPlace config/template.pc \
-      --replace "\''${prefix}/" ""
+    patchShebangs --build \
+      config/install-mod.py \
+      app/tester.py
   '';
 
-  cmakeFlags = [
-    "-DBUILD_SHARED_LIBS=${if stdenv.hostPlatform.isStatic then "OFF" else "ON"}"
-  ];
-
-  doCheck = true;
   preCheck = ''
     export OMP_NUM_THREADS=2
   '';
diff --git a/pkgs/development/libraries/science/chemistry/mctc-lib/default.nix b/pkgs/development/libraries/science/chemistry/mctc-lib/default.nix
index a8c27b3eec56c..58c1fdaf04e24 100644
--- a/pkgs/development/libraries/science/chemistry/mctc-lib/default.nix
+++ b/pkgs/development/libraries/science/chemistry/mctc-lib/default.nix
@@ -2,9 +2,11 @@
 , lib
 , fetchFromGitHub
 , gfortran
+, meson
+, ninja
 , pkg-config
+, python3
 , json-fortran
-, cmake
 }:
 
 stdenv.mkDerivation rec {
@@ -18,24 +20,18 @@ stdenv.mkDerivation rec {
     hash = "sha256-AXjg/ZsitdDf9fNoGVmVal1iZ4/sxjJb7A9W4yye/rg=";
   };
 
-  nativeBuildInputs = [ gfortran pkg-config cmake ];
+  nativeBuildInputs = [ gfortran meson ninja pkg-config python3 ];
 
   buildInputs = [ json-fortran ];
 
   outputs = [ "out" "dev" ];
 
-  # Fix the Pkg-Config files for doubled store paths
+  doCheck = true;
+
   postPatch = ''
-    substituteInPlace config/template.pc \
-      --replace "\''${prefix}/" ""
+    patchShebangs --build config/install-mod.py
   '';
 
-  cmakeFlags = [
-    "-DBUILD_SHARED_LIBS=${if stdenv.hostPlatform.isStatic then "OFF" else "ON"}"
-  ];
-
-  doCheck = true;
-
   meta = with lib; {
     description = "Modular computation tool chain library";
     mainProgram = "mctc-convert";
diff --git a/pkgs/development/libraries/science/chemistry/mstore/default.nix b/pkgs/development/libraries/science/chemistry/mstore/default.nix
index 948d11435461d..e187a9a9833f0 100644
--- a/pkgs/development/libraries/science/chemistry/mstore/default.nix
+++ b/pkgs/development/libraries/science/chemistry/mstore/default.nix
@@ -1,8 +1,11 @@
 { stdenv
 , lib
 , fetchFromGitHub
-, cmake
 , gfortran
+, meson
+, ninja
+, pkg-config
+, python3
 , mctc-lib
 }:
 
@@ -17,22 +20,16 @@ stdenv.mkDerivation rec {
     hash = "sha256-dN2BulLS/ENRFVdJIrZRxgBV8S4d5+7BjTCGnhBbf4I=";
   };
 
-  nativeBuildInputs = [ cmake gfortran ];
+  nativeBuildInputs = [ gfortran meson ninja pkg-config python3 ];
 
   buildInputs = [ mctc-lib ];
 
   outputs = [ "out" "dev" ];
 
-  # Fix the Pkg-Config files for doubled store paths
   postPatch = ''
-    substituteInPlace config/template.pc \
-      --replace "\''${prefix}/" ""
+    patchShebangs --build config/install-mod.py
   '';
 
-  cmakeFlags = [
-    "-DBUILD_SHARED_LIBS=${if stdenv.hostPlatform.isStatic then "OFF" else "ON"}"
-  ];
-
   meta = with lib; {
     description = "Molecular structure store for testing";
     license = licenses.asl20;
diff --git a/pkgs/development/libraries/science/chemistry/multicharge/default.nix b/pkgs/development/libraries/science/chemistry/multicharge/default.nix
index 0203907371391..3660705242f6d 100644
--- a/pkgs/development/libraries/science/chemistry/multicharge/default.nix
+++ b/pkgs/development/libraries/science/chemistry/multicharge/default.nix
@@ -1,8 +1,12 @@
 { stdenv
 , lib
 , fetchFromGitHub
-, cmake
+, fetchpatch2
 , gfortran
+, meson
+, ninja
+, pkg-config
+, python3
 , blas
 , lapack
 , mctc-lib
@@ -22,23 +26,28 @@ stdenv.mkDerivation rec {
     hash = "sha256-oUI5x5/Gd0EZBb1w+0jlJUF9X51FnkHFu8H7KctqXl0=";
   };
 
-  nativeBuildInputs = [ cmake gfortran ];
+  patches = [
+    # Fix finding of MKL for Intel 2021 and newer
+    # Also fix finding mstore
+    # https://github.com/grimme-lab/multicharge/pull/20
+    (fetchpatch2 {
+      url = "https://github.com/grimme-lab/multicharge/commit/98a11ac524cd2a1bd9e2aeb8f4429adb2d76ee8.patch";
+      hash = "sha256-zZ2pcbyaHjN2ZxpMhlqUtIXImrVsLk/8WIcb9IYPgBw=";
+    })
+  ];
+
+  nativeBuildInputs = [ gfortran meson ninja pkg-config python3 ];
 
   buildInputs = [ blas lapack mctc-lib mstore ];
 
   outputs = [ "out" "dev" ];
 
-  # Fix the Pkg-Config files for doubled store paths
+  doCheck = true;
+
   postPatch = ''
-    substituteInPlace config/template.pc \
-      --replace "\''${prefix}/" ""
+    patchShebangs --build config/install-mod.py
   '';
 
-  cmakeFlags = [
-    "-DBUILD_SHARED_LIBS=${if stdenv.hostPlatform.isStatic then "OFF" else "ON"}"
-  ];
-
-  doCheck = true;
   preCheck = ''
     export OMP_NUM_THREADS=2
   '';
diff --git a/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix b/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix
index d4f81e3a24cbd..eb8fa56455e41 100644
--- a/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix
+++ b/pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix
@@ -2,7 +2,9 @@
 , lib
 , fetchFromGitHub
 , gfortran
-, cmake
+, meson
+, ninja
+, pkg-config
 , mctc-lib
 , mstore
 , toml-f
@@ -22,21 +24,12 @@ stdenv.mkDerivation rec {
     hash = "sha256-dfXiKKCGJ69aExSKpVC3Bp//COy256R9PDyxCNmDsfo=";
   };
 
-  nativeBuildInputs = [ cmake gfortran ];
+  nativeBuildInputs = [ gfortran meson ninja pkg-config ];
 
   buildInputs = [ mctc-lib mstore toml-f blas ];
 
   outputs = [ "out" "dev" ];
 
-  # Fix the Pkg-Config files for doubled store paths
-  postPatch = ''
-    substituteInPlace config/template.pc \
-      --replace "\''${prefix}/" ""
-  '';
-  cmakeFlags = [
-    "-DBUILD_SHARED_LIBS=${if stdenv.hostPlatform.isStatic then "OFF" else "ON"}"
-  ];
-
   doCheck = true;
   preCheck = ''
     export OMP_NUM_THREADS=2
@@ -47,7 +40,7 @@ stdenv.mkDerivation rec {
     mainProgram = "s-dftd3";
     license = with licenses; [ lgpl3Only gpl3Only ];
     homepage = "https://github.com/dftd3/simple-dftd3";
-    platforms = [ "x86_64-linux" ];
+    platforms = platforms.linux;
     maintainers = [ maintainers.sheepforce ];
   };
 }
diff --git a/pkgs/development/libraries/science/chemistry/tblite/default.nix b/pkgs/development/libraries/science/chemistry/tblite/default.nix
index 64374972c2955..4f8c43a08e497 100644
--- a/pkgs/development/libraries/science/chemistry/tblite/default.nix
+++ b/pkgs/development/libraries/science/chemistry/tblite/default.nix
@@ -2,8 +2,10 @@
 , lib
 , fetchFromGitHub
 , fetchpatch
-, cmake
 , gfortran
+, meson
+, ninja
+, pkg-config
 , blas
 , lapack
 , mctc-lib
@@ -35,13 +37,12 @@ stdenv.mkDerivation rec {
     })
   ];
 
-  # Fix the Pkg-Config files for doubled store paths
-  postPatch = ''
-    substituteInPlace config/template.pc \
-      --replace "\''${prefix}/" ""
-  '';
-
-  nativeBuildInputs = [ cmake gfortran ];
+  nativeBuildInputs = [
+    gfortran
+    meson
+    ninja
+    pkg-config
+  ];
 
   buildInputs = [
     blas
@@ -56,10 +57,6 @@ stdenv.mkDerivation rec {
 
   outputs = [ "out" "dev" ];
 
-  cmakeFlags = [
-    "-DBUILD_SHARED_LIBS=${if stdenv.hostPlatform.isStatic then "OFF" else "ON"}"
-  ];
-
   doCheck = true;
   preCheck = ''
     export OMP_NUM_THREADS=2
diff --git a/pkgs/development/libraries/science/chemistry/tblite/python.nix b/pkgs/development/libraries/science/chemistry/tblite/python.nix
index 3a72cfaaa6a32..cfe8668204e27 100644
--- a/pkgs/development/libraries/science/chemistry/tblite/python.nix
+++ b/pkgs/development/libraries/science/chemistry/tblite/python.nix
@@ -1,4 +1,6 @@
-{ buildPythonPackage
+{ lib
+, buildPythonPackage
+, pythonAtLeast
 , fetchpatch
 , meson
 , ninja
@@ -15,6 +17,7 @@
 , toml-f
 , multicharge
 , dftd4
+, setuptools
 }:
 
 buildPythonPackage {
@@ -27,6 +30,8 @@ buildPythonPackage {
     pkg-config
     gfortran
     mctc-lib
+  ] ++ lib.optionals (pythonAtLeast "3.12") [
+    setuptools
   ];
 
   buildInputs = [
diff --git a/pkgs/development/libraries/test-drive/default.nix b/pkgs/development/libraries/test-drive/default.nix
index b858f39498c2a..639582c3b8ae5 100644
--- a/pkgs/development/libraries/test-drive/default.nix
+++ b/pkgs/development/libraries/test-drive/default.nix
@@ -1,4 +1,4 @@
-{ stdenv, lib, fetchFromGitHub, gfortran, cmake }:
+{ stdenv, lib, fetchFromGitHub, gfortran, meson, ninja, mesonEmulatorHook }:
 
 stdenv.mkDerivation rec {
   pname = "test-drive";
@@ -11,21 +11,18 @@ stdenv.mkDerivation rec {
     hash = "sha256-ObAnHFP1Hp0knf/jtGHynVF0CCqK47eqetePx4NLmlM=";
   };
 
-  postPatch = ''
-    substituteInPlace config/template.pc \
-      --replace 'libdir=''${prefix}/@CMAKE_INSTALL_LIBDIR@' "libdir=@CMAKE_INSTALL_LIBDIR@" \
-      --replace 'includedir=''${prefix}/@CMAKE_INSTALL_INCLUDEDIR@' "includedir=@CMAKE_INSTALL_INCLUDEDIR@"
-  '';
-
   nativeBuildInputs = [
     gfortran
-    cmake
+    meson
+    ninja
+  ] ++ lib.optionals (!stdenv.buildPlatform.canExecute stdenv.hostPlatform) [
+    mesonEmulatorHook
   ];
 
   meta = with lib; {
     description = "Procedural Fortran testing framework";
     homepage = "https://github.com/fortran-lang/test-drive";
-    license = with licenses; [ asl20 mit ] ;
+    license = with licenses; [ asl20 mit ];
     platforms = platforms.linux;
     maintainers = [ maintainers.sheepforce ];
   };
diff --git a/pkgs/development/libraries/toml-f/default.nix b/pkgs/development/libraries/toml-f/default.nix
index 28fb3dadce48b..e24ceec58c075 100644
--- a/pkgs/development/libraries/toml-f/default.nix
+++ b/pkgs/development/libraries/toml-f/default.nix
@@ -2,7 +2,9 @@
 , lib
 , fetchFromGitHub
 , gfortran
-, cmake
+, meson
+, ninja
+, pkg-config
 , test-drive
 }:
 
@@ -17,29 +19,19 @@ stdenv.mkDerivation rec {
     hash = "sha256-+cac4rUNpd2w3yBdH1XoCKdJ9IgOHZioZg8AhzGY0FE=";
   };
 
-  nativeBuildInputs = [ gfortran cmake ];
+  nativeBuildInputs = [ gfortran meson ninja pkg-config ];
 
   buildInputs = [ test-drive ];
 
   outputs = [ "out" "dev" ];
 
-  # Fix the Pkg-Config files for doubled store paths
-  postPatch = ''
-    substituteInPlace config/template.pc \
-      --replace "\''${prefix}/" ""
-  '';
-
-  cmakeFlags = [
-    "-DBUILD_SHARED_LIBS=${if stdenv.hostPlatform.isStatic then "OFF" else "ON"}"
-  ];
-
   doCheck = true;
 
   meta = with lib; {
     description = "TOML parser implementation for data serialization and deserialization in Fortran";
     license = with licenses; [ asl20 mit ];
     homepage = "https://github.com/toml-f/toml-f";
-    platforms = [ "x86_64-linux" ];
+    platforms = platforms.linux;
     maintainers = [ maintainers.sheepforce ];
   };
 }
diff --git a/pkgs/development/python-modules/pyscf/default.nix b/pkgs/development/python-modules/pyscf/default.nix
index 7b60a47c44c32..a8c0911276b4c 100644
--- a/pkgs/development/python-modules/pyscf/default.nix
+++ b/pkgs/development/python-modules/pyscf/default.nix
@@ -84,6 +84,7 @@ buildPythonPackage rec {
     "test_n3_cis_ewald"
     "test_veff"
     "test_collinear_kgks_gga"
+    "test_libxc_gga_deriv4"
   ];
 
   pytestFlagsArray = [