Unverified Commit febb639e authored by Markus Kowalewski's avatar Markus Kowalewski Committed by GitHub
Browse files

openmolcas: 24.06 -> 24.10, make qcmaquis optional (#351201)

parents 5e10c152 9d247d73

pkgs/applications/science/chemistry/openmolcas/default.nix

+8 −6
Original line number Diff line number Diff line
@@ -15,6 +15,7 @@ 
, gsl

, boost180

, autoPatchelfHook

, enableQcmaquis ? false

  # Note that the CASPT2 module is broken with MPI

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

, enableMpi ? false
@@ -24,14 +25,15 @@ 


assert blas-ilp64.isILP64;

assert lib.elem blas-ilp64.passthru.implementation [ "openblas" "mkl" ];

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



let

  python = python3.withPackages (ps: with ps; [ six pyparsing numpy h5py ]);

  qcmaquisSrc = fetchFromGitHub {

    owner = "qcscine";

    repo = "qcmaquis";

    rev = "release-3.1.1"; # Must match tag in cmake/custom/qcmaquis.cmake

    hash = "sha256-diLDWj/Om6EHrVp+Hd24jsN6R9vV2vRl0y9gqyRWhkI=";

    rev = "release-3.1.4"; # Must match tag in cmake/custom/qcmaquis.cmake

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

  };

  nevtp2Src = fetchFromGitHub {

    owner = "qcscine";
@@ -43,13 +45,13 @@ let 
in

stdenv.mkDerivation rec {

  pname = "openmolcas";

  version = "24.06";

  version = "24.10";



  src = fetchFromGitLab {

    owner = "Molcas";

    repo = "OpenMolcas";

    rev = "v${version}";

    hash = "sha256-/y6vEvA1Zf+p7Z0WpcN4P5voLN8MmfbKz1FuthgVQp0=";

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

  };



  patches = [
@@ -104,8 +106,8 @@ stdenv.mkDerivation rec { 
    "-DHDF5=ON"

    "-DFDE=ON"

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

    "-DDMRG=ON"

    "-DNEVPT2=ON"

    (lib.strings.cmakeBool "DMRG" enableQcmaquis)

    (lib.strings.cmakeBool "NEVPT2" enableQcmaquis)

    "-DCMAKE_SKIP_BUILD_RPATH=ON"

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

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

pkgs/applications/science/chemistry/openmolcas/qcmaquis.patch

+20 −19
Original line number Diff line number Diff line
@@ -22,10 +22,10 @@ index 789739ec8..6c86a7b8c 100644 
                     INSTALL_DIR "${PROJECT_BINARY_DIR}/qcmaquis"

                    )

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

index 176d02761..e160b7bc8 100644

index 5fd1ef207..8d2957c6e 100644

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

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

@@ -78,6 +78,7 @@ list(APPEND QCMaquisCMakeArgs

@@ -77,6 +77,7 @@ list (APPEND QCMaquisCMakeArgs

       -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}

       -DCMAKE_CXX_FLAGS=${QCM_CMake_CXX_FLAGS}

       -DCMAKE_INSTALL_PREFIX:PATH=<INSTALL_DIR>
@@ -33,14 +33,15 @@ index 176d02761..e160b7bc8 100644 
 )

 if (HDF5_ROOT)

   list (APPEND QCMaquisCMakeArgs

@@ -278,9 +279,7 @@ set (CMAKE_DISABLE_SOURCE_CHANGES OFF)

@@ -274,10 +275,7 @@ if (NOT MAQUIS_DMRG_FOUND) # Does the opposite work?

 

   ExternalProject_Add (${EP_PROJECT}

                        PREFIX ${extprojpath}

-                       GIT_REPOSITORY ${reference_git_repo}

-                       GIT_TAG ${reference_git_commit}

-                       UPDATE_DISCONNECTED ${EP_SkipUpdate}

-

+                       URL @qcmaquis_src_url@

 

                        SOURCE_SUBDIR dmrg

                        CMAKE_ARGS ${EP_CMAKE_ARGS}

                        CMAKE_CACHE_ARGS ${EP_CMAKE_CACHE_ARGS}