diff options
Diffstat (limited to 'nixpkgs/pkgs/development/libraries/science/chemistry/multicharge/default.nix')
-rw-r--r-- | nixpkgs/pkgs/development/libraries/science/chemistry/multicharge/default.nix | 29 |
1 files changed, 19 insertions, 10 deletions
diff --git a/nixpkgs/pkgs/development/libraries/science/chemistry/multicharge/default.nix b/nixpkgs/pkgs/development/libraries/science/chemistry/multicharge/default.nix index 020390737139..3660705242f6 100644 --- a/nixpkgs/pkgs/development/libraries/science/chemistry/multicharge/default.nix +++ b/nixpkgs/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 ''; |