Unverified Commit 394beeef authored by markuskowa's avatar markuskowa Committed by GitHub
Browse files

Merge pull request #246983 from sheepforce/molcas-qcmaquis 

openmolcas: enable dmrg and nevpt2 support
parents 3e36ea62 eacf49d1

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

+62 −12
Original line number Diff line number Diff line 
{ lib, stdenv, fetchFromGitLab, cmake, gfortran, perl

, blas-ilp64, hdf5-cpp, python3, texlive

, armadillo, libxc, makeWrapper

{ lib

, stdenv

, fetchFromGitLab

, fetchFromGitHub

, cmake

, gfortran

, perl

, blas-ilp64

, hdf5-cpp

, python3

, texlive

, armadillo

, libxc

, makeWrapper

, gsl

, boost175

, autoPatchelfHook

  # Note that the CASPT2 module is broken with MPI

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

, enableMpi ? false

, mpi, globalarrays

, mpi

, globalarrays

}:



assert blas-ilp64.isILP64;
@@ -12,8 +27,21 @@ assert lib.elem blas-ilp64.passthru.implementation [ "openblas" "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=";

  };

  nevtp2Src = fetchFromGitHub {

    owner = "qcscine";

    repo = "nevpt2";

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

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

  };



in stdenv.mkDerivation {

in

stdenv.mkDerivation {

  pname = "openmolcas";

  version = "23.06";
@@ -28,12 +56,22 @@ in stdenv.mkDerivation { 
  patches = [

    # Required to handle openblas multiple outputs

    ./openblasPath.patch



    # Required for a local QCMaquis build

    ./qcmaquis.patch

  ];



  postPatch = ''

    # Using env fails in the sandbox

    substituteInPlace Tools/pymolcas/export.py --replace \

      "/usr/bin/env','python3" "python3"



    # Pointing CMake to local QCMaquis and NEVPT2 archives

    substituteInPlace cmake/custom/qcmaquis.cmake \

      --subst-var-by "qcmaquis_src_url" "file://${qcmaquisSrc}"



    substituteInPlace cmake/custom/nevpt2.cmake \

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

  '';



  nativeBuildInputs = [
@@ -42,6 +80,7 @@ in stdenv.mkDerivation { 
    cmake

    texlive.combined.scheme-minimal

    makeWrapper

    autoPatchelfHook

  ];



  buildInputs = [
@@ -50,6 +89,8 @@ in stdenv.mkDerivation { 
    python

    armadillo

    libxc

    gsl.dev

    boost175

  ] ++ lib.optionals enableMpi [

    mpi

    globalarrays
@@ -64,10 +105,15 @@ in stdenv.mkDerivation { 
    "-DHDF5=ON"

    "-DFDE=ON"

    "-DEXTERNAL_LIBXC=${libxc}"

    "-DDMRG=ON"

    "-DNEVPT2=ON"

    "-DCMAKE_SKIP_BUILD_RPATH=ON"

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

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

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

    "-DLINALG=OpenBLAS"

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

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

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

    "-DLINALG=MKL"

  ] ++ lib.optionals enableMpi [

    "-DGA=ON"

    "-DMPI=ON"
@@ -89,6 +135,10 @@ in stdenv.mkDerivation { 
    rm -r $out/Tools

  '';



  # DMRG executables contain references to /build, however, they are properly

  # removed by autopatchelf

  noAuditTmpdir = true;



  postFixup = ''

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

    sed -i "1s:/.*:/usr/bin/env python:" $out/bin/pymolcas
@@ -101,7 +151,7 @@ in stdenv.mkDerivation { 
    description = "Advanced quantum chemistry software package";

    homepage = "https://gitlab.com/Molcas/OpenMolcas";

    maintainers = [ maintainers.markuskowa ];

    license = licenses.lgpl21Only;

    license = with licenses; [ lgpl21Only bsd3 ];

    platforms = [ "x86_64-linux" ];

    mainProgram = "pymolcas";

  };

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

0 → 100644
+46 −0
Original line number Diff line number Diff line 
diff --git a/cmake/custom/nevpt2.cmake b/cmake/custom/nevpt2.cmake

index 789739ec8..6c86a7b8c 100644

--- a/cmake/custom/nevpt2.cmake

+++ b/cmake/custom/nevpt2.cmake

@@ -67,6 +67,7 @@ list(APPEND NEVPT2CMakeArgs

   "-DMOLCAS_BUILD_DIR=${PROJECT_BINARY_DIR}"

   "-DCMAKE_Fortran_MODULE_DIRECTORY=${mod_dir}"

   "-DDMRG_INCLUDE=${HDF5_QCM_INCLUDE}"

+  "-DCMAKE_SKIP_BUILD_RPATH=ON"

   )

 

 if(HDF5_ROOT)

@@ -118,9 +119,7 @@ endif ()

 

 ExternalProject_Add(${EP_PROJECT}

                     PREFIX ${CUSTOM_NEVPT2_LOCATION}

-                    GIT_REPOSITORY ${reference_git_repo}

-                    GIT_TAG ${reference_git_commit}

-                    UPDATE_DISCONNECTED ${EP_SkipUpdate}

+                    URL @nevpt2_src_url@

                     CMAKE_ARGS "${NEVPT2CMakeArgs}"

                     INSTALL_DIR "${PROJECT_BINARY_DIR}/qcmaquis"

                    )

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

index 176d02761..e160b7bc8 100644

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

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

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

   -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}

   -DCMAKE_CXX_FLAGS=${QCM_CMake_CXX_FLAGS}

   -DCMAKE_INSTALL_PREFIX:PATH=<INSTALL_DIR>

+  -DCMAKE_SKIP_BUILD_RPATH=ON

   )

 if(HDF5_ROOT)

   list(APPEND QCMaquisCMakeArgs

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

 

     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}