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

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This commit is contained in:
Markus Kowalewski
2024-10-26 16:33:22 +02:00
committed by GitHub
parent 5e10c1522b 9d247d73c9
commit febb639ea4
2 changed files with 28 additions and 25 deletions
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pkgs/applications/science/chemistry/openmolcas/default.nix
+8 -6
View File
@@ -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=${blas-ilp64.passthru.provider.dev}"
pkgs/applications/science/chemistry/openmolcas/qcmaquis.patch
+20 -19
View File
@@ -22,25 +22,26 @@ index 789739ec8..6c86a7b8c 100644
INSTALL_DIR "${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
-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)
@@ -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>
+ -DCMAKE_SKIP_BUILD_RPATH=ON
)
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 ${EP_CMAKE_ARGS}
ExternalProject_Add (${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}