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