nwchem: fix build with scalapack
Ensure scalapack is built with same ILP64 flags as blas and lapack. Problem was introduced here: https://github.com/NixOS/nixpkgs/pull/460967
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@@ -23,6 +23,7 @@
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}:
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assert blas.isILP64 == lapack.isILP64;
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assert blas.isILP64 == scalapack.isILP64;
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let
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versionGA = "5.8.2"; # Fixed by nwchem
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@@ -138,7 +139,7 @@ stdenv.mkDerivation rec {
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export BLAS_SIZE=${if blas.isILP64 then "8" else "4"}
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export USE_SCALAPACK="y"
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export SCALAPACK="-L${scalapack}/lib -lscalapack"
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export SCALAPACK_SIZE="4"
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export SCALAPACK_SIZE=${if scalapack.isILP64 then "8" else "4"}
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export LIBXC_INCLUDE="${lib.getDev libxc}/include"
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export LIBXC_MODDIR="${lib.getDev libxc}/include"
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@@ -13388,6 +13388,7 @@ with pkgs;
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nwchem = callPackage ../applications/science/chemistry/nwchem {
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blas = blas-ilp64;
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lapack = lapack-ilp64;
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scalapack = scalapack-ilp64;
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};
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autodock-vina = callPackage ../applications/science/chemistry/autodock-vina { };
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