Merge pull request #574 from Nix-QChem/gauxc2

gauxc: init at unstable-2024-09-20
Nix-QChem · Oct 25, 2024 · 6b4144e · 6b4144e
2 parents 111f1bc + 9c77a88
commit 6b4144e
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diff --git a/overlay.nix b/overlay.nix
@@ -140,12 +140,22 @@ let
           inherit (self) exatensor;
         };
 
+        exchcxx = callPackage ./pkgs/by-name/exchcxx/package.nix {
+          inherit cfg;
+        };
+
         gamess-us = callPackage ./pkgs/by-name/gamess-us/package.nix {
           gfortran = final.gfortran12;
         };
 
         gator = super.python3.pkgs.toPythonApplication self.python3.pkgs.gator;
 
+        gau2grid = super.python3.pkgs.toPythonApplication self.python3.pkgs.gau2grid;
+
+        gauxc = callPackage ./pkgs/by-name/gauxc/package.nix {
+          inherit cfg;
+        };
+
         iboview = prev.libsForQt5.callPackage ./pkgs/apps/iboview { };
 
         # Molcas with optimisation and LibWFA support. Note, that this disables

diff --git a/pkgs/by-name/exchcxx/package.nix b/pkgs/by-name/exchcxx/package.nix
@@ -0,0 +1,82 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, symlinkJoin
+, cmake
+, libxc
+, cfg
+, enableCuda ? cfg.useCuda
+, cudaPackages
+, autoAddDriverRunpath
+, enableHip ? false
+, rocmPackages
+}:
+
+assert enableCuda -> !enableHip;
+
+let
+  rocmMerged = symlinkJoin {
+    name = "rocm-merged";
+
+    paths = with rocmPackages; [
+      clr
+      rocm-comgr
+      rocm-device-libs
+      rocm-runtime
+      clr.icd
+    ];
+  };
+
+in
+stdenv.mkDerivation rec {
+  pname = "ExchCXX";
+  version = "unstable-2024-07-28";
+
+  # Upstream version is from wavefunction91, but has HIP bugs not fixed yet
+  src = fetchFromGitHub {
+    owner = "ryanstocks00";
+    repo = pname;
+    rev = "8a0004609afc710bdad4367867026a9daa0a758b";
+    hash = "sha256-38jicRJzoTKM1wIm2rj++4mUPCUwW6ZYvmNepkFlG0Y=";
+  };
+
+  nativeBuildInputs = [
+    cmake
+  ] ++ lib.optional (enableCuda || enableHip) autoAddDriverRunpath;
+
+  buildInputs = lib.optionals enableCuda
+    (with cudaPackages; [
+      cudatoolkit
+      cuda_cudart
+    ]) ++ lib.optionals enableHip [
+      rocmMerged
+    ];
+
+  # Yes, really. This needs to be propagated. Otherwise downstream CMake will
+  # complain when trying to find ExchCXX.
+  propagatedBuildInputs = [
+    libxc
+  ];
+
+  # Required to make the HIP compiler work in this CMake setup
+  preConfigure = lib.strings.optionalString enableHip ''
+    export ROCM_PATH=${rocmMerged}
+  '';
+
+  cmakeFlags = with lib.strings; [
+    (cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))
+    (cmakeBool "EXCHCXX_ENABLE_CUDA" enableCuda)
+    (cmakeBool "EXCHCXX_ENABLE_HIP" enableHip)
+  ];
+
+  # Checks with accelerators don't work in the sandbox
+  doCheck = !enableCuda && !enableHip;
+
+  meta = with lib; {
+    description = "Exchange correlation library for density functional theory calculations";
+    homepage = "https://github.com/wavefunction91/ExchCXX";
+    license = licenses.bsd3;
+    platforms = [ "x86_64-linux" ];
+    maintainers = [ maintainers.sheepforce ];
+  };
+}
diff --git a/pkgs/by-name/gauxc/CmakeConfig.patch b/pkgs/by-name/gauxc/CmakeConfig.patch
@@ -0,0 +1,13 @@
+diff --git a/cmake/gauxc-config.cmake.in b/cmake/gauxc-config.cmake.in
+index 648192f..df7968f 100644
+--- a/cmake/gauxc-config.cmake.in
++++ b/cmake/gauxc-config.cmake.in
+@@ -63,7 +63,7 @@ if( GAUXC_HAS_HIP )
+   find_package( hipblas REQUIRED )
+
+   list(REMOVE_AT CMAKE_PREFIX_PATH 0 1 2)
+-endif
++endif()
+
+ if( GAUXC_HAS_MPI )
+   find_dependency( MPI )
diff --git a/pkgs/by-name/gauxc/DynamicLinking.patch b/pkgs/by-name/gauxc/DynamicLinking.patch
@@ -0,0 +1,13 @@
+diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
+index c733ec9..752bfcc 100644
+--- a/src/CMakeLists.txt
++++ b/src/CMakeLists.txt
+@@ -28,7 +28,7 @@ include( gauxc-integratorxx )
+ include( gauxc-exchcxx      )
+
+
+-add_library( gauxc STATIC 
++add_library( gauxc 
+   grid.cxx 
+   grid_impl.cxx 
+   grid_factory.cxx
diff --git a/pkgs/by-name/gauxc/HighFive.patch b/pkgs/by-name/gauxc/HighFive.patch
@@ -0,0 +1,51 @@
+diff --git a/src/external/CMakeLists.txt b/src/external/CMakeLists.txt
+index 3df13b3..3f7bd62 100644
+--- a/src/external/CMakeLists.txt
++++ b/src/external/CMakeLists.txt
+@@ -11,19 +11,26 @@ if( GAUXC_ENABLE_HDF5 )
+   if(HDF5_FOUND)
+     set(GAUXC_HAS_HDF5 TRUE CACHE BOOL "" FORCE)
+     message(STATUS "Enabling HDF5 Bindings")
+-    message(STATUS "HighFive REPO = ${GAUXC_HIGHFIVE_REPOSITORY}")
+-    message(STATUS "HighFive REV  = ${GAUXC_HIGHFIVE_REVISION}  ")
+-    FetchContent_Declare( HighFive
+-      GIT_REPOSITORY ${GAUXC_HIGHFIVE_REPOSITORY}
+-      GIT_TAG        ${GAUXC_HIGHFIVE_REVISION}  
+-    )
+-    
+-    set(HIGHFIVE_USE_BOOST OFF CACHE BOOL "" )
+-    set(HIGHFIVE_UNIT_TESTS OFF CACHE BOOL "" )
+-    set(HIGHFIVE_EXAMPLES OFF CACHE BOOL "" )
+-    #set(HIGHFIVE_PARALLEL_HDF5 ON CACHE BOOL "" )
+-    set(HIGHFIVE_BUILD_DOCS OFF CACHE BOOL "" )
+-    FetchContent_MakeAvailable( HighFive )
++
++    find_package(HighFive)
++    if(HighFive_FOUND)
++      message(STATUS "Found installed HighFive")
++    else()
++      message(STATUS "HighFive not found, fetching from repository")
++      message(STATUS "HighFive REPO = ${GAUXC_HIGHFIVE_REPOSITORY}")
++      message(STATUS "HighFive REV  = ${GAUXC_HIGHFIVE_REVISION}  ")
++      FetchContent_Declare( HighFive
++        GIT_REPOSITORY ${GAUXC_HIGHFIVE_REPOSITORY}
++        GIT_TAG        ${GAUXC_HIGHFIVE_REVISION}  
++      )
++      
++      set(HIGHFIVE_USE_BOOST OFF CACHE BOOL "" )
++      set(HIGHFIVE_UNIT_TESTS OFF CACHE BOOL "" )
++      set(HIGHFIVE_EXAMPLES OFF CACHE BOOL "" )
++      #set(HIGHFIVE_PARALLEL_HDF5 ON CACHE BOOL "" )
++      set(HIGHFIVE_BUILD_DOCS OFF CACHE BOOL "" )
++      FetchContent_MakeAvailable( HighFive )
++    endif()
+
+     target_sources( gauxc PRIVATE hdf5_write.cxx hdf5_read.cxx )
+     target_link_libraries( gauxc PUBLIC HighFive )
+@@ -32,4 +39,4 @@ if( GAUXC_ENABLE_HDF5 )
+   endif()
+ else()
+   message(STATUS "Disabling HDF5 Bindings")
+-endif()
++endif()
+\ No newline at end of file
diff --git a/pkgs/by-name/gauxc/Linalg.patch b/pkgs/by-name/gauxc/Linalg.patch
@@ -0,0 +1,44 @@
+diff --git a/cmake/gauxc-linalg-modules.cmake b/cmake/gauxc-linalg-modules.cmake
+index 69a69a7..8640328 100644
+--- a/cmake/gauxc-linalg-modules.cmake
++++ b/cmake/gauxc-linalg-modules.cmake
+@@ -1,11 +1,18 @@
+ include( FetchContent )
+ include( gauxc-dep-versions )
+-FetchContent_Declare( linalg-cmake-modules 
+-  GIT_REPOSITORY ${GAUXC_LINALG_MODULES_REPOSITORY} 
+-  GIT_TAG        ${GAUXC_LINALG_MODULES_REVISION} 
+-)
+-FetchContent_GetProperties( linalg-cmake-modules )
+-if( NOT linalg-cmake-modules_POPULATED )
+-  FetchContent_Populate( linalg-cmake-modules )
+-  list( PREPEND CMAKE_MODULE_PATH ${linalg-cmake-modules_SOURCE_DIR} )
+-endif()
++
++set(LINALG_CMAKE_MODULES_DIR @LINALG_CMAKE_MODULES_DIR@)
++
++if(EXISTS ${LINALG_CMAKE_MODULES_DIR})
++  list(PREPEND CMAKE_MODULE_PATH ${LINALG_CMAKE_MODULES_DIR})
++else()
++  FetchContent_Declare( linalg-cmake-modules 
++    GIT_REPOSITORY ${GAUXC_LINALG_MODULES_REPOSITORY} 
++    GIT_TAG        ${GAUXC_LINALG_MODULES_REVISION} 
++  )
++  FetchContent_GetProperties( linalg-cmake-modules )
++  if( NOT linalg-cmake-modules_POPULATED )
++    FetchContent_Populate( linalg-cmake-modules )
++    list( PREPEND CMAKE_MODULE_PATH ${linalg-cmake-modules_SOURCE_DIR} )
++  endif()
++endif()
+\ No newline at end of file
+diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
+index 7e51e9f..c733ec9 100644
+--- a/src/CMakeLists.txt
++++ b/src/CMakeLists.txt
+@@ -222,5 +222,5 @@ install( FILES
+ )
+
+ # Install Custom Find Modules
+-include( ${linalg-cmake-modules_SOURCE_DIR}/LinAlgModulesMacros.cmake )
++include( @LINALG_CMAKE_MODULES_DIR@/LinAlgModulesMacros.cmake )
+ install_linalg_modules( INSTALL_CONFIGDIR )
diff --git a/pkgs/by-name/gauxc/TestSerial.patch b/pkgs/by-name/gauxc/TestSerial.patch
@@ -0,0 +1,10 @@
+diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt
+index d3881e9..2a9b664 100644
+--- a/tests/CMakeLists.txt
++++ b/tests/CMakeLists.txt
+@@ -94,4 +94,5 @@ if( GAUXC_ENABLE_MPI )
+   add_test( NAME GAUXC_MPI_TEST
+             COMMAND ${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} 2 ${MPIEXEC_PREFLAGS} $<TARGET_FILE:gauxc_test> ${MPIEXEC_POSTFLAGS}
+   )
++  set_tests_properties(GAUXC_SERIAL_TEST GAUXC_MPI_TEST PROPERTIES RUN_SERIAL TRUE)
+ endif()
diff --git a/pkgs/by-name/gauxc/cmake.patch b/pkgs/by-name/gauxc/cmake.patch
@@ -0,0 +1,104 @@
+diff --git a/cmake/gauxc-linalg-modules.cmake b/cmake/gauxc-linalg-modules.cmake
+index 69a69a7..8640328 100644
+--- a/cmake/gauxc-linalg-modules.cmake
++++ b/cmake/gauxc-linalg-modules.cmake
+@@ -1,11 +1,18 @@
+ include( FetchContent )
+ include( gauxc-dep-versions )
+-FetchContent_Declare( linalg-cmake-modules 
+-  GIT_REPOSITORY ${GAUXC_LINALG_MODULES_REPOSITORY} 
+-  GIT_TAG        ${GAUXC_LINALG_MODULES_REVISION} 
+-)
+-FetchContent_GetProperties( linalg-cmake-modules )
+-if( NOT linalg-cmake-modules_POPULATED )
+-  FetchContent_Populate( linalg-cmake-modules )
+-  list( PREPEND CMAKE_MODULE_PATH ${linalg-cmake-modules_SOURCE_DIR} )
+-endif()
++
++set(LINALG_CMAKE_MODULES_DIR @LINALG_CMAKE_MODULES_DIR@)
++
++if(EXISTS ${LINALG_CMAKE_MODULES_DIR})
++  list(PREPEND CMAKE_MODULE_PATH ${LINALG_CMAKE_MODULES_DIR})
++else()
++  FetchContent_Declare( linalg-cmake-modules 
++    GIT_REPOSITORY ${GAUXC_LINALG_MODULES_REPOSITORY} 
++    GIT_TAG        ${GAUXC_LINALG_MODULES_REVISION} 
++  )
++  FetchContent_GetProperties( linalg-cmake-modules )
++  if( NOT linalg-cmake-modules_POPULATED )
++    FetchContent_Populate( linalg-cmake-modules )
++    list( PREPEND CMAKE_MODULE_PATH ${linalg-cmake-modules_SOURCE_DIR} )
++  endif()
++endif()
+\ No newline at end of file
+diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
+index 7e51e9f..752bfcc 100644
+--- a/src/CMakeLists.txt
++++ b/src/CMakeLists.txt
+@@ -28,7 +28,7 @@ include( gauxc-integratorxx )
+ include( gauxc-exchcxx      )
+
+
+-add_library( gauxc STATIC 
++add_library( gauxc 
+   grid.cxx 
+   grid_impl.cxx 
+   grid_factory.cxx
+@@ -222,5 +222,5 @@ install( FILES
+ )
+
+ # Install Custom Find Modules
+-include( ${linalg-cmake-modules_SOURCE_DIR}/LinAlgModulesMacros.cmake )
++include( @LINALG_CMAKE_MODULES_DIR@/LinAlgModulesMacros.cmake )
+ install_linalg_modules( INSTALL_CONFIGDIR )
+diff --git a/src/external/CMakeLists.txt b/src/external/CMakeLists.txt
+index 3df13b3..3f7bd62 100644
+--- a/src/external/CMakeLists.txt
++++ b/src/external/CMakeLists.txt
+@@ -11,19 +11,26 @@ if( GAUXC_ENABLE_HDF5 )
+   if(HDF5_FOUND)
+     set(GAUXC_HAS_HDF5 TRUE CACHE BOOL "" FORCE)
+     message(STATUS "Enabling HDF5 Bindings")
+-    message(STATUS "HighFive REPO = ${GAUXC_HIGHFIVE_REPOSITORY}")
+-    message(STATUS "HighFive REV  = ${GAUXC_HIGHFIVE_REVISION}  ")
+-    FetchContent_Declare( HighFive
+-      GIT_REPOSITORY ${GAUXC_HIGHFIVE_REPOSITORY}
+-      GIT_TAG        ${GAUXC_HIGHFIVE_REVISION}  
+-    )
+-    
+-    set(HIGHFIVE_USE_BOOST OFF CACHE BOOL "" )
+-    set(HIGHFIVE_UNIT_TESTS OFF CACHE BOOL "" )
+-    set(HIGHFIVE_EXAMPLES OFF CACHE BOOL "" )
+-    #set(HIGHFIVE_PARALLEL_HDF5 ON CACHE BOOL "" )
+-    set(HIGHFIVE_BUILD_DOCS OFF CACHE BOOL "" )
+-    FetchContent_MakeAvailable( HighFive )
++
++    find_package(HighFive)
++    if(HighFive_FOUND)
++      message(STATUS "Found installed HighFive")
++    else()
++      message(STATUS "HighFive not found, fetching from repository")
++      message(STATUS "HighFive REPO = ${GAUXC_HIGHFIVE_REPOSITORY}")
++      message(STATUS "HighFive REV  = ${GAUXC_HIGHFIVE_REVISION}  ")
++      FetchContent_Declare( HighFive
++        GIT_REPOSITORY ${GAUXC_HIGHFIVE_REPOSITORY}
++        GIT_TAG        ${GAUXC_HIGHFIVE_REVISION}  
++      )
++      
++      set(HIGHFIVE_USE_BOOST OFF CACHE BOOL "" )
++      set(HIGHFIVE_UNIT_TESTS OFF CACHE BOOL "" )
++      set(HIGHFIVE_EXAMPLES OFF CACHE BOOL "" )
++      #set(HIGHFIVE_PARALLEL_HDF5 ON CACHE BOOL "" )
++      set(HIGHFIVE_BUILD_DOCS OFF CACHE BOOL "" )
++      FetchContent_MakeAvailable( HighFive )
++    endif()
+
+     target_sources( gauxc PRIVATE hdf5_write.cxx hdf5_read.cxx )
+     target_link_libraries( gauxc PUBLIC HighFive )
+@@ -32,4 +39,4 @@ if( GAUXC_ENABLE_HDF5 )
+   endif()
+ else()
+   message(STATUS "Disabling HDF5 Bindings")
+-endif()
++endif()
+\ No newline at end of file