Merge pull request #223883 from ryanswrt/fix/pkgconfig-tblite

Fix: python3Packages.tblite by fixing the fortan deps pkgconfig and adding a patch to include multicharge to meson deps

pkgs/development/libraries/science/chemistry/dftd4/default.nix

@@ -29,7 +29,7 @@ stdenv.mkDerivation rec {
 
   postInstall = ''
     substituteInPlace $out/lib/pkgconfig/${pname}.pc \
-      --replace "''${prefix}" ""
+      --replace "''${prefix}/" ""
   '';
 
   doCheck = true;

pkgs/development/libraries/science/chemistry/mctc-lib/default.nix

@@ -24,7 +24,7 @@ stdenv.mkDerivation rec {
 
   postInstall = ''
     substituteInPlace $out/lib/pkgconfig/${pname}.pc \
-      --replace "''${prefix}" ""
+      --replace "''${prefix}/" ""
   '';
 
   doCheck = true;

pkgs/development/libraries/science/chemistry/mstore/default.nix

@@ -23,7 +23,7 @@ stdenv.mkDerivation rec {
 
   postInstall = ''
     substituteInPlace $out/lib/pkgconfig/${pname}.pc \
-      --replace "''${prefix}" ""
+      --replace "''${prefix}/" ""
   '';
 
   meta = with lib; {

pkgs/development/libraries/science/chemistry/multicharge/default.nix

@@ -28,7 +28,7 @@ stdenv.mkDerivation rec {
 
   postInstall = ''
     substituteInPlace $out/lib/pkgconfig/${pname}.pc \
-      --replace "''${prefix}" ""
+      --replace "''${prefix}/" ""
   '';
 
   doCheck = true;

pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix

@@ -28,7 +28,7 @@ stdenv.mkDerivation rec {
 
   postInstall = ''
     substituteInPlace $out/lib/pkgconfig/s-dftd3.pc \
-      --replace "''${prefix}" ""
+      --replace "''${prefix}/" ""
   '';
 
   doCheck = true;
@@ -38,7 +38,7 @@ stdenv.mkDerivation rec {
 
   meta = with lib; {
     description = "Reimplementation of the DFT-D3 program";
-    license = with licenses; [lgpl3Only gpl3Only];
+    license = with licenses; [ lgpl3Only gpl3Only ];
     homepage = "https://github.com/dftd3/simple-dftd3";
     platforms = [ "x86_64-linux" ];
     maintainers = [ maintainers.sheepforce ];

pkgs/development/libraries/science/chemistry/tblite/0001-fix-multicharge-dep-needed-for-static-compilation.patch

@@ -0,0 +1,31 @@
+From 1885a2349102742e33c5c97a8ab4bcacc032fc70 Mon Sep 17 00:00:00 2001
+From: Ryan Swart <ryan@talosystems.com>
+Date: Thu, 30 Mar 2023 15:50:23 +0800
+Subject: [PATCH] fix: multicharge dep needed for static compilation
+
+---
+ config/meson.build | 8 ++++++++
+ 1 file changed, 8 insertions(+)
+
+diff --git a/config/meson.build b/config/meson.build
+index 4f76160..629fa5e 100644
+--- a/config/meson.build
++++ b/config/meson.build
+@@ -136,6 +136,14 @@ sdftd3_dep = dependency(
+ )
+ lib_deps += sdftd3_dep
+ 
++# Create multicharge library as subproject
++multicharge_dep = dependency(
++  'multicharge',
++  fallback: ['multicharge'],
++  default_options: ['default_library=static', 'api=false', 'python=false'],
++)
++lib_deps += multicharge_dep
++
+ # Create TOML Fortran as subproject
+ tomlf_dep = dependency(
+   'toml-f',
+-- 
+2.39.2
+

pkgs/development/libraries/science/chemistry/tblite/python.nix

@@ -3,24 +3,54 @@
 , ninja
 , pkg-config
 , tblite
+, numpy
+, simple-dftd3
 , cffi
+, gfortran
+, blas
+, lapack
+, mctc-lib
+, mstore
+, toml-f
+, multicharge
+, dftd4
 }:
 
-buildPythonPackage rec {
+buildPythonPackage {
   inherit (tblite) pname version src meta;
 
-  nativeBuildInputs = [ meson ninja pkg-config ];
+  nativeBuildInputs = [
+    tblite
+    meson
+    ninja
+    pkg-config
+    gfortran
+    mctc-lib
+  ];
 
-  buildInputs = [ tblite ];
+  buildInputs = [
+    tblite
+    simple-dftd3
+    blas
+    lapack
+    mctc-lib
+    mstore
+    toml-f
+    multicharge
+    dftd4
+  ];
 
-  propagatedBuildInputs = [ cffi ];
+  propagatedBuildInputs = [ tblite simple-dftd3 cffi numpy ];
+
+  # Add multicharge to the meson deps; otherwise we get missing mod_multicharge errors
+  patches = [ ./0001-fix-multicharge-dep-needed-for-static-compilation.patch ];
 
   format = "other";
-
+  pythonImportsCheck = [ "tblite" "tblite.interface" ];
   configurePhase = ''
     runHook preConfigure
 
-    meson setup build python --prefix=$out
+    meson setup build -Dpython=true --prefix=$out
     cd build
 
     runHook postConfigure