diff --git a/pkgs/by-name/op/openmolcas/nevpt2.patch b/pkgs/by-name/op/openmolcas/nevpt2.patch index 0033a17af196..a2ad9071c120 100644 --- a/pkgs/by-name/op/openmolcas/nevpt2.patch +++ b/pkgs/by-name/op/openmolcas/nevpt2.patch @@ -1,5 +1,3 @@ -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 @@ @@ -20,3 +18,9 @@ index 34fcb6f..832459c 100644 long time(), t; char *ctime(); t = time ( (long *) 0); + +--- a/CMakeLists.txt ++++ b/CMakeLists.txt +@@ -1,4 +1,4 @@ +-cmake_minimum_required(VERSION 3.2) ++cmake_minimum_required(VERSION 3.5) diff --git a/pkgs/by-name/op/openmolcas/package.nix b/pkgs/by-name/op/openmolcas/package.nix index 17c1bddb1d38..6bca06f11afa 100644 --- a/pkgs/by-name/op/openmolcas/package.nix +++ b/pkgs/by-name/op/openmolcas/package.nix @@ -40,8 +40,8 @@ let qcmaquisSrc = fetchFromGitHub { owner = "qcscine"; repo = "qcmaquis"; - rev = "release-3.1.4"; # Must match tag in cmake/custom/qcmaquis.cmake - hash = "sha256-vhC5k+91IPFxdCi5oYt1NtF9W08RxonJjPpA0ls4I+o="; + rev = "9ff551fecbdbad43d17600c441a9c9bfb9811d3e"; # Current head of "nag-compiler-fix-internal" as pinned in OpenMolcas' Cmake + hash = "sha256-+EtfgYg6apREDOltXu8zfUbpuiV56k4RvuPAYO0fbsM="; }; # NEVPT2 sources must be patched to be valid C code in gctime.c @@ -64,13 +64,13 @@ let in stdenv.mkDerivation (finalAttrs: { pname = "openmolcas"; - version = "25.10"; + version = "26.02"; src = fetchFromGitLab { owner = "Molcas"; repo = "OpenMolcas"; rev = "v${finalAttrs.version}"; - hash = "sha256-z5RNLUP1DjvQ+LvNzOBwiPrYqGeZoPPbtaJv9gIefuM="; + hash = "sha256-+DU651GiGZRHdkLuGLCPU/95uOhG+kENCTi1T+8Hz1g="; }; patches = [ @@ -159,6 +159,8 @@ stdenv.mkDerivation (finalAttrs: { # removed by autopatchelf noAuditTmpdir = true; + enableParallelBuilding = true; + # Wrong store path in shebang (bare Python, no Python pkgs), force manual re-patching postFixup = '' for exe in $(find $out/bin/ -type f -name "*.py"); do diff --git a/pkgs/by-name/op/openmolcas/qcmaquis.patch b/pkgs/by-name/op/openmolcas/qcmaquis.patch index 0bfe34c648f7..42aa51a83fe2 100644 --- a/pkgs/by-name/op/openmolcas/qcmaquis.patch +++ b/pkgs/by-name/op/openmolcas/qcmaquis.patch @@ -1,29 +1,23 @@ diff --git a/cmake/custom/nevpt2.cmake b/cmake/custom/nevpt2.cmake -index 789739ec8..6c86a7b8c 100644 +index fa2ef9940f..ab6ce50eae 100644 --- a/cmake/custom/nevpt2.cmake +++ b/cmake/custom/nevpt2.cmake -@@ -67,6 +67,8 @@ list(APPEND NEVPT2CMakeArgs - "-DMOLCAS_BUILD_DIR=${PROJECT_BINARY_DIR}" - "-DCMAKE_Fortran_MODULE_DIRECTORY=${mod_dir}" - "-DDMRG_INCLUDE=${HDF5_QCM_INCLUDE}" -+ "-DCMAKE_SKIP_BUILD_RPATH=ON" -+ -DCMAKE_POLICY_VERSION_MINIMUM=3.5 - ) - - if(HDF5_ROOT) -@@ -118,9 +119,7 @@ endif () - +@@ -118,11 +118,8 @@ endif () + ExternalProject_Add(${EP_PROJECT} PREFIX ${CUSTOM_NEVPT2_LOCATION} - GIT_REPOSITORY ${reference_git_repo} - GIT_TAG ${reference_git_commit} +- GIT_PROGRESS 1 - UPDATE_DISCONNECTED ${EP_SkipUpdate} +- CMAKE_ARGS "${NEVPT2CMakeArgs}" + URL @nevpt2_src_url@ - CMAKE_ARGS "${NEVPT2CMakeArgs}" ++ CMAKE_ARGS ${NEVPT2CMakeArgs} INSTALL_DIR "${PROJECT_BINARY_DIR}/qcmaquis" ) + diff --git a/cmake/custom/qcmaquis.cmake b/cmake/custom/qcmaquis.cmake -index 5fd1ef207..8d2957c6e 100644 +index f144fcb4d9..5a7befd4e1 100644 --- a/cmake/custom/qcmaquis.cmake +++ b/cmake/custom/qcmaquis.cmake @@ -77,6 +77,8 @@ list (APPEND QCMaquisCMakeArgs @@ -35,26 +29,10 @@ index 5fd1ef207..8d2957c6e 100644 ) if (HDF5_ROOT) list (APPEND QCMaquisCMakeArgs -@@ -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} -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? +@@ -94,47 +96,9 @@ 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 ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) @@ -99,6 +77,19 @@ index 5fd1ef207..4291ec3d7 100644 + list (APPEND QCMaquisCMakeArgs + "-DBLAS_LAPACK_SELECTOR=auto" + ) - + # Enabling source changes to keep ExternalProject happy - set (CMAKE_DISABLE_SOURCE_CHANGES OFF + set (CMAKE_DISABLE_SOURCE_CHANGES OFF) +@@ -278,11 +242,7 @@ if (NOT MAQUIS_DMRG_FOUND) # Does the opposite work? + + ExternalProject_Add (${EP_PROJECT} + PREFIX ${extprojpath} +- GIT_REPOSITORY ${reference_git_repo} +- GIT_TAG ${reference_git_commit} +- GIT_PROGRESS 1 +- UPDATE_DISCONNECTED ${EP_SkipUpdate} +- ++ URL @qcmaquis_src_url@ + SOURCE_SUBDIR dmrg + CMAKE_ARGS ${EP_CMAKE_ARGS} + CMAKE_CACHE_ARGS ${EP_CMAKE_CACHE_ARGS} diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix index 87981ddfbf7b..be7051913fbd 100644 --- a/pkgs/top-level/all-packages.nix +++ b/pkgs/top-level/all-packages.nix @@ -11622,6 +11622,10 @@ with pkgs; hdf5 = hdf5-fortran; }; + openmolcas = callPackage ../by-name/op/openmolcas/package.nix { + boost = boost188; + }; + siesta-mpi = callPackage ../by-name/si/siesta/package.nix { useMpi = true; }; ### SCIENCE/BIOLOGY