pyrox.dev
octopus: 16.0 -> 16.2 (#446446)
authored by Markus Kowalewski and committed by GitHub 731aa244 b7f90b13
+20
-14
pkgs/by-name/oc/octopus/package.nix
+20
-14
pkgs/by-name/oc/octopus/package.nix
···
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assert (!blas.isILP64) && (!lapack.isILP64);
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assert (blas.isILP64 == arpack.isILP64);
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-
stdenv.mkDerivation rec {
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pname = "octopus";
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-
version = "16.0";
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src = fetchFromGitLab {
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owner = "octopus-code";
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repo = "octopus";
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rev = version;
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hash = "sha256-sByiRTgAntJtSeL4h+49Mi9Rcxw2wK/BvXvsePa77HE=";
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};
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patches = [
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# Discover all MPI languages components to avoid scalpack discovery failure
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./scalapack-mpi-alias.patch
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];
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nativeBuildInputs = [
···
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(lib.cmakeBool "OCTOPUS_MPI" enableMpi)
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(lib.cmakeBool "OCTOPUS_ScaLAPACK" enableMpi)
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(lib.cmakeBool "OCTOPUS_OpenMP" true)
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];
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nativeCheckInputs = lib.optional.enableMpi mpi;
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doCheck = false;
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checkTarget = "check-short";
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postPatch = ''
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patchShebangs ./
···
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postConfigure = ''
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patchShebangs testsuite/oct-run_testsuite.sh
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'';
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enableParallelBuilding = true;
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passthru = lib.attrsets.optionalAttrs enableMpi { inherit mpi; };
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meta = with lib; {
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description = "Real-space time dependent density-functional theory code";
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homepage = "https://octopus-code.org";
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-
maintainers = with maintainers; [ markuskowa ];
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-
license = with licenses; [
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gpl2Only
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asl20
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lgpl3Plus
···
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];
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platforms = [ "x86_64-linux" ];
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};
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-
}
···
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assert (!blas.isILP64) && (!lapack.isILP64);
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assert (blas.isILP64 == arpack.isILP64);
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+
stdenv.mkDerivation (finalAttrs: {
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pname = "octopus";
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version = "16.2";
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src = fetchFromGitLab {
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owner = "octopus-code";
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repo = "octopus";
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tag = finalAttrs.version;
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hash = "sha256-L97igB+bdZ19zpbffHi8DVSJXKtUyDqauUB+l5zzFwQ=";
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};
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outputs = [
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"out"
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"dev"
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"testsuite"
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];
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nativeBuildInputs = [
···
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(lib.cmakeBool "OCTOPUS_MPI" enableMpi)
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(lib.cmakeBool "OCTOPUS_ScaLAPACK" enableMpi)
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(lib.cmakeBool "OCTOPUS_OpenMP" true)
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(lib.cmakeBool "OCTOPUS_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))
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];
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nativeCheckInputs = lib.optional enableMpi mpi;
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doCheck = false; # requires installed data
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postPatch = ''
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patchShebangs ./
···
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postConfigure = ''
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patchShebangs testsuite/oct-run_testsuite.sh
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+
'';
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+
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postInstall = ''
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mkdir -p $testsuite
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moveToOutput share/octopus/testsuite $testsuite
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'';
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enableParallelBuilding = true;
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passthru = lib.attrsets.optionalAttrs enableMpi { inherit mpi; };
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+
meta = {
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description = "Real-space time dependent density-functional theory code";
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homepage = "https://octopus-code.org";
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+
maintainers = with lib.maintainers; [ markuskowa ];
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+
license = with lib.licenses; [
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gpl2Only
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asl20
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lgpl3Plus
···
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];
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platforms = [ "x86_64-linux" ];
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};
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+
})
-13
pkgs/by-name/oc/octopus/scalapack-mpi-alias.patch
-13
pkgs/by-name/oc/octopus/scalapack-mpi-alias.patch
···
1
-
diff --git a/CMakeLists.txt b/CMakeLists.txt
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index 70d89efb5e..47ba750d7a 100644
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--- a/CMakeLists.txt
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+++ b/CMakeLists.txt
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@@ -131,7 +131,7 @@ set(Octopus_ext_libs)
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-
find_package(GSL)
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if (OCTOPUS_MPI)
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set(MPI_DETERMINE_LIBRARY_VERSION ON)
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- find_package(MPI 3 COMPONENTS Fortran)
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+ find_package(MPI 3)
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-
# Further set MKL variables
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if (MPI_Fortran_LIBRARY_VERSION_STRING MATCHES Intel)
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-
set(MKL_MPI intelmpi CACHE STRING "Octopus: Overloaded")
···