Change:
tblite is unusable in python at the moment, failing with I think this is due to incorrect pkgconfig setups - look at which is correct and outputs vs which is missing the trailing Which results in a pkgconfig of Steps to reproduce the behavior: a nix environment with the python interpreter, run failure A clear and concise description of what you expected to happen. If applicable, add screenshots to help explain your problem. Add any other context about the problem here. Please run and paste the result.
i'm having the exact same issue as well :'(

Discussion:
postInstall = '' substituteInPlace $out/lib/pkgconfig/${pname}.pc  <del> --replace "''${prefix}" "" </del> <ins> --replace "''${prefix}/" "" </ins> ''; meta = with lib; {

postInstall = '' substituteInPlace $out/lib/pkgconfig/${pname}.pc  <del> --replace "''${prefix}" "" </del> <ins> --replace "''${prefix}/" "" </ins> ''; doCheck = true;

postInstall = '' substituteInPlace $out/lib/pkgconfig/s-dftd3.pc  <del> --replace "''${prefix}" "" </del> <ins> --replace "''${prefix}/" "" </ins> ''; doCheck = true;

meta = with lib; { description = "Reimplementation of the DFT-D3 program"; <del> license = with licenses; [lgpl3Only gpl3Only]; </del> <ins> license = with licenses; [ lgpl3Only gpl3Only ]; </ins> homepage = "https://github.com/dftd3/simple-dftd3"; platforms = [ "x86_64-linux" ]; maintainers = [ maintainers.sheepforce ];

<ins> 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 </ins>

, ninja , pkg-config , tblite <ins> , numpy , simple-dftd3 </ins> , cffi <ins> , gfortran , blas , lapack , mctc-lib , mstore , toml-f , multicharge , dftd4 </ins> }: <del> buildPythonPackage rec { </del> <ins> buildPythonPackage { </ins> inherit (tblite) pname version src meta; <del> nativeBuildInputs = [ meson ninja pkg-config ]; buildInputs = [ tblite ]; propagatedBuildInputs = [ cffi ]; </del> <ins> nativeBuildInputs = [ tblite meson ninja pkg-config gfortran mctc-lib ]; buildInputs = [ tblite simple-dftd3 blas lapack mctc-lib mstore toml-f multicharge dftd4 ]; 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 ]; </ins> format = "other"; <ins> pythonImportsCheck = [ "tblite" "tblite.interface" ]; </ins> configurePhase = '' runHook preConfigure <del> meson setup build python --prefix=$out </del> <ins> meson setup build -Dpython=true --prefix=$out </ins> cd build runHook postConfigure