openmolcas: 24.10 -> 25.02 (#399186)

2025-06-10 19:55:41 +03:00 · 2025-04-17 13:47:03 +02:00 · 2025-04-17 13:47:03 +02:00 · d5b441b83f
commit d5b441b83f
parent 31505d13e9 7814422e8b
4 changed files with 131 additions and 62 deletions
--- a/pkgs/by-name/op/openmolcas/nevpt2.patch
+++ b/pkgs/by-name/op/openmolcas/nevpt2.patch
@ -0,0 +1,22 @@
+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);
--- a/pkgs/by-name/op/openmolcas/openblasPath.patch
+++ b/pkgs/by-name/op/openmolcas/openblasPath.patch
@ -1,12 +0,0 @@
-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)
--- a/pkgs/by-name/op/openmolcas/package.nix
+++ b/pkgs/by-name/op/openmolcas/package.nix
@ -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 {
-    owner = "qcscine";
-    repo = "nevpt2";
-    rev = "e1484fd"; # Must match tag in cmake/custom/nevpt2.cmake
-    hash = "sha256-Vl+FhwhJBbD/7U2CwsYE9BClSQYLJ8DKXV9EXxQUmz0=";
+
+  # 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 =
-    [
-      "-DOPENMP=ON"
-      "-DTOOLS=ON"
-      "-DHDF5=ON"
-      "-DFDE=ON"
-      "-DEXTERNAL_LIBXC=${lib.getDev libxc}"
-      (lib.strings.cmakeBool "DMRG" enableQcmaquis)
-      (lib.strings.cmakeBool "NEVPT2" enableQcmaquis)
-      "-DCMAKE_SKIP_BUILD_RPATH=ON"
-      (lib.strings.cmakeBool "BUILD_STATIC_LIBS" stdenv.hostPlatform.isStatic)
-      (lib.strings.cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))
-    ]
-    ++ lib.optionals (blas-ilp64.passthru.implementation == "openblas") [
-      "-DOPENBLASROOT=${blas-ilp64.passthru.provider.dev}"
-      "-DLINALG=OpenBLAS"
-    ]
-    ++ lib.optionals (blas-ilp64.passthru.implementation == "mkl") [
-      "-DMKLROOT=${blas-ilp64.passthru.provider}"
-      "-DLINALG=MKL"
-    ]
-    ++ lib.optionals enableMpi [
-      "-DGA=ON"
-      "-DMPI=ON"
-    ];
-
-  preConfigure = lib.optionalString enableMpi ''
-    export GAROOT=${globalarrays};
-  '';
+  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}
+        "-DCMAKE_SKIP_BUILD_RPATH=ON"
+        ${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};
+    '';

+  # The Makefile will install pymolcas during the build grrr.
  postConfigure = ''
-    # The Makefile will install pymolcas during the build grrr.
    mkdir -p $out/bin
    export PATH=$PATH:$out/bin
  '';
@ -158,8 +162,8 @@ stdenv.mkDerivation rec {
  # removed by autopatchelf
  noAuditTmpdir = true;

+  # Wrong store path in shebang (bare Python, no Python pkgs), force manual re-patching
  postFixup = ''
-    # Wrong store path in shebang (bare Python, no Python pkgs), force manual re-patching
    for exe in $(find $out/bin/ -type f -name "*.py"); do
      sed -i "1s:.*:#!${python}/bin/python:" "$exe"
    done
--- a/pkgs/by-name/op/openmolcas/qcmaquis.patch
+++ b/pkgs/by-name/op/openmolcas/qcmaquis.patch
@ -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