Unverified Commit d5b441b8 authored by Markus Kowalewski's avatar Markus Kowalewski Committed by GitHub
Browse files

openmolcas: 24.10 -> 25.02 (#399186)

parents 31505d13 7814422e

pkgs/by-name/op/openmolcas/nevpt2.patch

0 → 100644
+22 −0
Original line number Diff line number Diff line 
diff --git a/src/gctime.c b/src/gctime.c

index 34fcb6f..832459c 100644

--- a/src/gctime.c

+++ b/src/gctime.c

@@ -1,14 +1,15 @@

+#include <string.h>

 typedef long f77_int;     /* Fortran integer type */

 typedef char * f77_char;    /* Fortran character argument */

 #define CH_F2C(X) ((char *) (X))  /* How to get char ptr from F77 argument */

-gctime (fstr, lstr) f77_char *fstr; int lstr; {

+int gctime (fstr, lstr) f77_char *fstr; int lstr; {

    long time(), t;

    char *ctime();

    t = time ( (long *) 0);

    strcpy(CH_F2C(fstr),ctime(&t));

    return (0);

    }

-gctime_(fstr, lstr) f77_char *fstr; int lstr; {

+int gctime_(fstr, lstr) f77_char *fstr; int lstr; {

    long time(), t;

    char *ctime();

    t = time ( (long *) 0);

pkgs/by-name/op/openmolcas/openblasPath.patch

deleted100644 → 0
+0 −12
Original line number Diff line number Diff line 
diff --git a/CMakeLists.txt b/CMakeLists.txt

index 276ae4e2..db13e6e3 100644

--- a/CMakeLists.txt

+++ b/CMakeLists.txt

@@ -1507,7 +1507,6 @@ if (LINALG STREQUAL "OpenBLAS")

     NAMES openblas

     PATHS ${OPENBLASROOT}

     PATH_SUFFIXES lib

-    NO_DEFAULT_PATH

   )

 

   if (NOT LIBOPENBLAS)

pkgs/by-name/op/openmolcas/package.nix

+55 −51
Original line number Diff line number Diff line
@@ -7,6 +7,7 @@ 
  gfortran,

  perl,

  blas-ilp64,

  lapack-ilp64,

  hdf5-cpp,

  python3,

  texliveMinimal,
@@ -16,7 +17,7 @@ 
  gsl,

  boost,

  autoPatchelfHook,

  enableQcmaquis ? false,

  enableQcmaquis ? true,

  # Note that the CASPT2 module is broken with MPI

  # See https://gitlab.com/Molcas/OpenMolcas/-/issues/169

  enableMpi ? false,
@@ -25,11 +26,7 @@ 
}:



assert blas-ilp64.isILP64;

assert lib.elem blas-ilp64.passthru.implementation [

  "openblas"

  "mkl"

];

assert enableQcmaquis -> lib.elem blas-ilp64.passthru.implementation "mkl";

assert lapack-ilp64.isILP64;



let

  python = python3.withPackages (
@@ -46,30 +43,43 @@ let 
    rev = "release-3.1.4"; # Must match tag in cmake/custom/qcmaquis.cmake

    hash = "sha256-vhC5k+91IPFxdCi5oYt1NtF9W08RxonJjPpA0ls4I+o=";

  };

  nevtp2Src = fetchFromGitHub {



  # NEVPT2 sources must be patched to be valid C code in gctime.c

  nevpt2Src = stdenv.mkDerivation {

    pname = "nevpt2-src";

    version = "unstable";

    phases = [

      "unpackPhase"

      "patchPhase"

      "installPhase"

    ];

    src = fetchFromGitHub {

      owner = "qcscine";

      repo = "nevpt2";

      rev = "e1484fd"; # Must match tag in cmake/custom/nevpt2.cmake

      hash = "sha256-Vl+FhwhJBbD/7U2CwsYE9BClSQYLJ8DKXV9EXxQUmz0=";

    };

    patches = [ ./nevpt2.patch ];

    installPhase = ''

      mkdir $out

      cp -r * $out/.

    '';

  };



in

stdenv.mkDerivation rec {

  pname = "openmolcas";

  version = "24.10";

  version = "25.02";



  src = fetchFromGitLab {

    owner = "Molcas";

    repo = "OpenMolcas";

    rev = "v${version}";

    hash = "sha256-LXxr/xqBHG7a0rOBrb8IMZ4IjZak3NsBw40Qf+z1fic=";

    hash = "sha256-Ty7C7zj1lQixuUzeKLcwQCmcPexZXtIGDzp1wUMKDi0=";

  };



  patches = [

    # Required to handle openblas multiple outputs

    ./openblasPath.patch



    # Required for a local QCMaquis build

    # Required for a local QCMaquis build. Also sanitises QCMaquis BLAS/LAPACK handling

    ./qcmaquis.patch

  ];
@@ -83,7 +93,7 @@ stdenv.mkDerivation rec { 
      --subst-var-by "qcmaquis_src_url" "file://${qcmaquisSrc}"



    substituteInPlace cmake/custom/nevpt2.cmake \

      --subst-var-by "nevpt2_src_url" "file://${nevtp2Src}"

      --subst-var-by "nevpt2_src_url" "file://${nevpt2Src}"

  '';



  nativeBuildInputs = [
@@ -97,13 +107,14 @@ stdenv.mkDerivation rec { 


  buildInputs =

    [

      blas-ilp64.passthru.provider

      hdf5-cpp

      python

      armadillo

      libxc

      gsl.dev

      boost

      blas-ilp64

      lapack-ilp64

    ]

    ++ lib.optionals enableMpi [

      mpi
@@ -112,38 +123,31 @@ stdenv.mkDerivation rec { 


  passthru = lib.optionalAttrs enableMpi { inherit mpi; };



  cmakeFlags =

    [

  preConfigure =

    ''

      cmakeFlagsArray+=(

        "-DOPENMP=ON"

        "-DTOOLS=ON"

        "-DHDF5=ON"

        "-DFDE=ON"

        "-DEXTERNAL_LIBXC=${lib.getDev libxc}"

      (lib.strings.cmakeBool "DMRG" enableQcmaquis)

      (lib.strings.cmakeBool "NEVPT2" enableQcmaquis)

        ${lib.strings.cmakeBool "DMRG" enableQcmaquis}

        ${lib.strings.cmakeBool "NEVPT2" enableQcmaquis}

        "-DCMAKE_SKIP_BUILD_RPATH=ON"

      (lib.strings.cmakeBool "BUILD_STATIC_LIBS" stdenv.hostPlatform.isStatic)

      (lib.strings.cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))

    ]

    ++ lib.optionals (blas-ilp64.passthru.implementation == "openblas") [

      "-DOPENBLASROOT=${blas-ilp64.passthru.provider.dev}"

      "-DLINALG=OpenBLAS"

    ]

    ++ lib.optionals (blas-ilp64.passthru.implementation == "mkl") [

      "-DMKLROOT=${blas-ilp64.passthru.provider}"

      "-DLINALG=MKL"

    ]

    ++ lib.optionals enableMpi [

      "-DGA=ON"

      "-DMPI=ON"

    ];



  preConfigure = lib.optionalString enableMpi ''

        ${lib.strings.cmakeBool "BUILD_STATIC_LIBS" stdenv.hostPlatform.isStatic}

        ${lib.strings.cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic)}

        "-DLINALG=Manual"

        "-DLINALG_LIBRARIES=-lblas -llapack"

        ${lib.strings.cmakeBool "DGA" enableMpi}

        ${lib.strings.cmakeBool "MPI" enableMpi}

      )

    ''

    + lib.optionalString enableMpi ''

      export GAROOT=${globalarrays};

    '';



  postConfigure = ''

  # The Makefile will install pymolcas during the build grrr.

  postConfigure = ''

    mkdir -p $out/bin

    export PATH=$PATH:$out/bin

  '';
@@ -158,8 +162,8 @@ stdenv.mkDerivation rec { 
  # removed by autopatchelf

  noAuditTmpdir = true;



  postFixup = ''

  # Wrong store path in shebang (bare Python, no Python pkgs), force manual re-patching

  postFixup = ''

    for exe in $(find $out/bin/ -type f -name "*.py"); do

      sed -i "1s:.*:#!${python}/bin/python:" "$exe"

    done

pkgs/by-name/op/openmolcas/qcmaquis.patch

+55 −0
Original line number Diff line number Diff line
@@ -45,3 +45,58 @@ index 5fd1ef207..8d2957c6e 100644 
                        SOURCE_SUBDIR dmrg

                        CMAKE_ARGS ${EP_CMAKE_ARGS}

                        CMAKE_CACHE_ARGS ${EP_CMAKE_CACHE_ARGS}

diff --git a/cmake/custom/qcmaquis.cmake b/cmake/custom/qcmaquis.cmake

index 5fd1ef207..4291ec3d7 100644

--- a/cmake/custom/qcmaquis.cmake

+++ b/cmake/custom/qcmaquis.cmake

@@ -94,47 +94,9 @@ if (NOT MAQUIS_DMRG_FOUND) # Does the opposite work?

     )

   endif (BOOST_ROOT)



-  if (LINALG STREQUAL "Manual")

-    target_files (LINALG_LIBRARIES_FILES ${LINALG_LIBRARIES})

-    list (APPEND LINALG_LIBRARIES_FILES ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES})

-    string (REPLACE ";" '\' LINALG_LIBRARIES_FILES "${LINALG_LIBRARIES_FILES}")

-    list (APPEND QCMaquisCMakeArgs

-          "-DBLAS_LAPACK_SELECTOR=manual"

-          "-DMAQUISLapack_LIBRARIES=${LINALG_LIBRARIES_FILES}"

-    )

-  elseif (LINALG STREQUAL "MKL")

-    list (APPEND QCMaquisCMakeArgs

-          "-DBLAS_LAPACK_SELECTOR=mkl_sequential"

-    )

-  elseif (LINALG STREQUAL "OpenBLAS")

-    list (APPEND QCMaquisCMakeArgs

-          "-DBLAS_LAPACK_SELECTOR=openblas"

-          "-DOPENBLASROOT=${OPENBLASROOT}"

-    )

-  elseif (LINALG STREQUAL "Accelerate")

-    list (APPEND QCMaquisCMakeArgs

-          "-DBLAS_LAPACK_SELECTOR:STRING=veclib"

-    )

-  elseif (LINALG STREQUAL "Internal")

-

-    # To link QCMaquis with Fortran static libraries, we

-    # need to add -lgfortran for gfortran

-    # It seems that ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}

-    # is not suited for this because it contains also other unnecessary libraries

-

-    # for some reason, the list does not work if the generator expression -lgfortran is not first

-    # but for correct linking it needs to be last AND with a prepended "-l"

-    if (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")

-      set (Fortran_RUNTIME_LIBRARY "gfortran")

-    endif ()

-

-    list (APPEND QCMaquisCMakeArgs

-          "-DBLAS_LAPACK_SELECTOR=manual"

-          "-DMAQUISLapack_LIBRARIES=$<$<BOOL:Fortran_RUNTIME_LIBRARY>:${Fortran_RUNTIME_LIBRARY}\ >$<TARGET_FILE:blas>\ $<TARGET_FILE:lapack>\ $<TARGET_FILE:blas>\ -l$<$<BOOL:Fortran_RUNTIME_LIBRARY>:${Fortran_RUNTIME_LIBRARY}>"

-    )

-  else ()

-    message (FATAL_ERROR "LINALG=${LINALG} is not supported by QCMaquis")

-  endif ()

+  list (APPEND QCMaquisCMakeArgs

+        "-DBLAS_LAPACK_SELECTOR=auto"

+  )



   # Enabling source changes to keep ExternalProject happy

   set (CMAKE_DISABLE_SOURCE_CHANGES OFF