diff --git a/pkgs/applications/science/chemistry/nwchem/default.nix b/pkgs/applications/science/chemistry/nwchem/default.nix index b8693b05d66b..5fe91023ff64 100644 --- a/pkgs/applications/science/chemistry/nwchem/default.nix +++ b/pkgs/applications/science/chemistry/nwchem/default.nix @@ -13,6 +13,7 @@ blas, lapack, scalapack, + libxc, python3, tcsh, automake, @@ -38,12 +39,6 @@ let hash = "sha256-2Xz5dY9hqoH9hUJUSPv0pujOB8EukjZzmDGjrzKID1k="; }; - versionLibxc = "6.1.0"; - libxcSrc = fetchurl { - url = "https://gitlab.com/libxc/libxc/-/archive/${versionLibxc}/libxc-${versionLibxc}.tar.gz"; - hash = "sha256-9ZN0X6R+v7ndxGeqr9wvoSdfDXJQxpLOl2E4mpDdjq8="; - }; - plumedSrc = fetchFromGitHub { owner = "edoapra"; repo = "plumed2"; @@ -83,6 +78,7 @@ stdenv.mkDerivation rec { blas lapack scalapack + libxc python3 ]; propagatedBuildInputs = [ mpi ]; @@ -99,7 +95,6 @@ stdenv.mkDerivation rec { # Provide tarball in expected location ln -s ${dftd3Src} source/src/nwpw/nwpwlib/nwpwxc/dftd3.tgz - ln -s ${libxcSrc} source/src/libext/libxc/libxc-${versionLibxc}.tar.gz ''; postPatch = '' @@ -145,6 +140,10 @@ stdenv.mkDerivation rec { export SCALAPACK="-L${scalapack}/lib -lscalapack" export SCALAPACK_SIZE="4" + export LIBXC_INCLUDE="${lib.getDev libxc}/include" + export LIBXC_MODDIR="${lib.getDev libxc}/include" + export LIBXC_LIB="${lib.getLib libxc}/lib" + # extra TCE related options export MRCC_METHODS="y" export EACCSD="y"