[cmake] Use SIRIUS namespace convention for options and other SIRIUS …

…internal variables

- updated README.md file to reflect the new convention
- updated the spack recipe
- removed multiple versions of the spack recipe
- updated the docker files when needed

.github/workflows/build.yml

@@ -21,7 +21,7 @@ jobs:
  cd ${GITHUB_WORKSPACE}
  mkdir build
  cd build
- spack --color always build-env $DEVSPEC -- cmake .. -DUSE_SCALAPACK=1 -DUSE_VDWXC=1 -DBUILD_TESTING=1 -DCREATE_FORTRAN_BINDINGS=1 -DCREATE_PYTHON_MODULE=1 -DCMAKE_BUILD_TYPE=RelWithDebInfo
+ spack --color always build-env $DEVSPEC -- cmake .. -DSIRIUS_USE_SCALAPACK=1 -DSIRIUS_USE_VDWXC=1 -DBUILD_TESTING=1 -DCREATE_FORTRAN_BINDINGS=1 -DCREATE_PYTHON_MODULE=1 -DCMAKE_BUILD_TYPE=RelWithDebInfo
  - name: Build SIRIUS
  run: |
  cd ${GITHUB_WORKSPACE}/build
@@ -59,7 +59,7 @@ jobs:
  cd ${GITHUB_WORKSPACE}
  mkdir build
  cd build
- spack --color always build-env $DEVSPEC -- cmake .. -DUSE_SCALAPACK=1 -DUSE_CUDA=1 -DUSE_VDWXC=1 -DBUILD_TESTING=1 -DCREATE_FORTRAN_BINDINGS=1 -DCREATE_PYTHON_MODULE=1 -DCMAKE_BUILD_TYPE=RelWithDebInfo
+ spack --color always build-env $DEVSPEC -- cmake .. -DSIRIUS_USE_SCALAPACK=1 -DSIRIUS_USE_CUDA=1 -DSIRIUS_USE_VDWXC=1 -DBUILD_TESTING=1 -DCREATE_FORTRAN_BINDINGS=1 -DCREATE_PYTHON_MODULE=1 -DCMAKE_BUILD_TYPE=RelWithDebInfo
  - name: Build SIRIUS
  run: |
  cd ${GITHUB_WORKSPACE}/build

CMakeLists.txt

@@ -15,35 +15,35 @@ endif()
 
 # user variables
 
-option(CREATE_PYTHON_MODULE "create sirius Python module" OFF)
-option(CREATE_FORTRAN_BINDINGS "build Fortran bindings" ON)
-option(BUILD_DOCS "build doxygen doc" OFF)
-option(USE_ELPA "use elpa" OFF)
-option(USE_MAGMA "use MAGMA" OFF)
-option(USE_NLCGLIB "enable nlcglib" OFF)
-option(USE_CUDA "use CUDA" OFF)
-option(USE_ROCM "use ROCM AMD GPU code" OFF)
-option(USE_NVTX "use Nvidia profiling tools library" OFF)
-option(USE_VDWXC "use libvdwxc for van der Walls corrections" OFF)
-option(USE_MKL "use Intel MKL" OFF)
-option(USE_CRAY_LIBSCI "use LAPACK/SCALAPACK from Cray LIBSCI" OFF)
-option(USE_SCALAPACK "use scalapack" OFF)
-option(BUILD_APPS "build apps" ON)
-option(USE_OPENMP "use OpenMP" ON)
-option(USE_PROFILER "measure execution of functions with timer" ON)
-option(USE_MEMORY_POOL "use memory pool" ON)
-option(USE_POWER_COUNTER "measure energy consumption with power counters" OFF)
-option(BUILD_TESTING "build test executables" OFF) # override default setting in CTest module
-option(USE_VCSQNM "use variable cell stabilized quasi Newton method" OFF)
-
-set(GPU_MEMORY_ALIGMENT "512" CACHE STRING "memory alignment of the GPU")
-set(USE_FP32 "AUTO" CACHE STRING "Enable single precision support.")
-
-set_property(CACHE USE_FP32 PROPERTY STRINGS "AUTO" "ON" "OFF")
+option(SIRIUS_CREATE_PYTHON_MODULE "create sirius Python module" OFF)
+option(SIRIUS_CREATE_FORTRAN_BINDINGS "build Fortran bindings" ON)
+option(SIRIUS_BUILD_DOCS "build doxygen doc" OFF)
+option(SIRIUS_USE_ELPA "use elpa" OFF)
+option(SIRIUS_USE_MAGMA "use MAGMA" OFF)
+option(SIRIUS_USE_NLCGLIB "enable nlcglib" OFF)
+option(SIRIUS_USE_CUDA "use CUDA" OFF)
+option(SIRIUS_USE_ROCM "use ROCM AMD GPU code" OFF)
+option(SIRIUS_USE_NVTX "use Nvidia profiling tools library" OFF)
+option(SIRIUS_USE_VDWXC "use libvdwxc for van der Walls corrections" OFF)
+option(SIRIUS_USE_MKL "use Intel MKL" OFF)
+option(SIRIUS_USE_CRAY_LIBSCI "use LAPACK/SCALAPACK from Cray LIBSCI" OFF)
+option(SIRIUS_USE_SCALAPACK "use scalapack" OFF)
+option(SIRIUS_BUILD_APPS "build apps" ON)
+option(SIRIUS_USE_OPENMP "use OpenMP" ON)
+option(SIRIUS_USE_PROFILER "measure execution of functions with timer" ON)
+option(SIRIUS_USE_MEMORY_POOL "use memory pool" ON)
+option(SIRIUS_USE_POWER_COUNTER "measure energy consumption with power counters" OFF)
+option(SIRIUS_BUILD_TESTING "build test executables" OFF) # override default setting in CTest module
+option(SIRIUS_USE_VCSQNM "use variable cell stabilized quasi Newton method" OFF)
+
+set(SIRIUS_GPU_MEMORY_ALIGMENT "512" CACHE STRING "memory alignment of the GPU")
+set(SIRIUS_USE_FP32 "AUTO" CACHE STRING "Enable single precision support.")
+
+set_property(CACHE SIRIUS_USE_FP32 PROPERTY STRINGS "AUTO" "ON" "OFF")
 
 # set language and standard
 
-if(CREATE_FORTRAN_BINDINGS)
+if(SIRIUS_CREATE_FORTRAN_BINDINGS)
  enable_language(Fortran)
 endif()
 
@@ -64,8 +64,8 @@ if(CMAKE_PROJECT_NAME STREQUAL PROJECT_NAME)
  include(CTest)
 endif()
 
-if(USE_CUDA AND USE_ROCM)
- message(FATAL_ERROR "USE_CUDA and USE_ROCM must not be enabled at the same time!")
+if(SIRIUS_USE_CUDA AND SIRIUS_USE_ROCM)
+ message(FATAL_ERROR "SIRIUS_USE_CUDA and SIRIUS_USE_ROCM must not be enabled at the same time!")
 endif()
 
 add_compile_definitions(SIRIUS_GPU_MEMORY_ALIGMENT=${GPU_MEMORY_ALIGMENT})
@@ -77,7 +77,7 @@ list(APPEND CMAKE_PREFIX_PATH $ENV{CMAKE_PREFIX_PATH})
 include(GitSubmodule) # include custom defined FindPackage modules
 include(GNUInstallDirs) # required to get a proper LIBDIR variable
 
-if (CREATE_PYTHON_MODULE)
+if (SIRIUS_CREATE_PYTHON_MODULE)
  find_package(Python3 COMPONENTS Interpreter REQUIRED)
  set(PYTHON_EXECUTABLE ${Python3_EXECUTABLE})
 endif()
@@ -128,14 +128,11 @@ option(BUILD_SHARED_LIBS "Build shared libraries." ON)
 # generate compile_commands.json with compile commands for each target
 set(CMAKE_EXPORT_COMPILE_COMMANDS "YES")
 
-if(USE_NLCGLIB)
+if(SIRIUS_USE_NLCGLIB)
  find_package(nlcglib REQUIRED)
  find_package(Kokkos REQUIRED)
 endif()
 
-if(USE_MEMORY_POOL)
- find_package(umpire)
-endif()
 
 find_package(MPI REQUIRED)
 find_package(GSL REQUIRED)
@@ -147,11 +144,11 @@ find_package(SpFFT 1.0.2 CONFIG REQUIRED)
 find_package(SPLA 1.4.0 CONFIG REQUIRED)
 
 # Check if SpFFT support single precision if required
-set(USE_FP32_BOOL OFF)
-if(NOT USE_FP32 STREQUAL "OFF")
+set(SIRIUS_USE_FP32 BOOL OFF)
+if(NOT SIRIUS_USE_FP32 STREQUAL "OFF")
  if(SPFFT_SINGLE_PRECISION)
- set(USE_FP32_BOOL ON)
- elseif(USE_FP32 STREQUAL "ON")
+ set(SIRIUS_USE_FP32 BOOL ON)
+ elseif(SIRIUS_USE_FP32 STREQUAL "ON")
  message(FATAL_ERROR "Single precision option enabled, but SpFFT not compiled with single precision support.")
  endif()
 endif()
@@ -172,50 +169,50 @@ else()
  target_compile_definitions(sirius::filesystem INTERFACE SIRIUS_BOOST_FILESYSTEM)
 endif()
 
-if (USE_OPENMP)
+if (SIRIUS_USE_OPENMP)
  find_package(OpenMP REQUIRED)
 endif()
 
 set(LINALG_LIB "")
-if(USE_MKL)
- set(USE_MKL_SHARED_LIBS On) # link against shared MKL libraries
+if(SIRIUS_USE_MKL)
+ set(SIRIUS_USE_MKL_SHARED_LIBS On) # link against shared MKL libraries
  find_package(MKL REQUIRED)
- set(LINALG_LIB "sirius::mkl")
-elseif(USE_CRAY_LIBSCI)
+ set(SIRIUS_LINALG_LIB "sirius::mkl")
+elseif(SIRIUS_USE_CRAY_LIBSCI)
  find_package(CRAY_LIBSCI REQUIRED)
- set(LINALG_LIB "${CRAY_LIBSCI_LIBRARIES}")
+ set(SIRIUS_LINALG_LIB "${SIRIUS_CRAY_LIBSCI_LIBRARIES}")
 else()
  find_package(LAPACK REQUIRED)
- set(LINALG_LIB "${LAPACK_LIBRARIES}")
- if(USE_SCALAPACK)
+ set(SIRIUS_LINALG_LIB "${LAPACK_LIBRARIES}")
+ if(SIRIUS_USE_SCALAPACK)
  find_package(SCALAPACK REQUIRED) # just sets scalapack_DIR
- set(LINALG_LIB "${LINALG_LIB};${SCALAPACK_LIBRARIES}")
+ set(SIRIUS_LINALG_LIB "${SIRIUS_LINALG_LIB};${SIRIUS_SCALAPACK_LIBRARIES}")
  endif()
 endif()
 
-if(USE_ELPA)
+if(SIRIUS_USE_ELPA)
  find_package(Elpa REQUIRED)
-endif(USE_ELPA)
+endif(SIRIUS_USE_ELPA)
 
-if(USE_MAGMA)
+if(SIRIUS_USE_MAGMA)
  find_package(MAGMA REQUIRED)
-endif(USE_MAGMA)
+endif(SIRIUS_USE_MAGMA)
 
-if(USE_VDWXC)
+if(SIRIUS_USE_VDWXC)
  find_package(LibVDWXC 0.3.0 REQUIRED)
-endif(USE_VDWXC)
+endif(SIRIUS_USE_VDWXC)
 
 find_package(costa CONFIG REQUIRED)
 
-if(USE_CUDA)
+if(SIRIUS_USE_CUDA)
  enable_language(CUDA)
  # note find cudatoolkit is called inside the include file. the
  # sirius::cuda_libs target is also defined there
  include(cmake/cudalibs_target.cmake)
  message(STATUS "CMAKE_CUDA_ARCHITECTURES ${CMAKE_CUDA_ARCHITECTURES}")
-endif(USE_CUDA)
+endif(SIRIUS_USE_CUDA)
 
-if(USE_ROCM)
+if(SIRIUS_USE_ROCM)
  # safegaurd.
  if (NOT DEFINED CMAKE_HIP_ARCHITECTURES)
  set(CMAKE_HIP_ARCHITECTURES gfx801 gfx900 gfx90a)
@@ -227,6 +224,11 @@ if(USE_ROCM)
  set(CMAKE_HIP_STANDARD 14)
 endif()
 
+if(SIRIUS_USE_MEMORY_POOL)
+ find_package(umpire)
+endif()
+
+
 # check if git command exists
 find_program(GIT_EXE NAMES git)
 
@@ -286,25 +288,25 @@ install(DIRECTORY "${PROJECT_SOURCE_DIR}/cmake/modules"
 # sirius library
 add_subdirectory(src)
 
-if(CREATE_PYTHON_MODULE)
+if(SIRIUS_CREATE_PYTHON_MODULE)
  # Python module
  add_subdirectory(python_module)
-endif(CREATE_PYTHON_MODULE)
+endif(SIRIUS_CREATE_PYTHON_MODULE)
 
 # applications
 if(CMAKE_PROJECT_NAME STREQUAL PROJECT_NAME AND BUILD_TESTING)
  add_subdirectory(apps/tests)
  add_subdirectory(apps/unit_tests)
 endif(CMAKE_PROJECT_NAME STREQUAL PROJECT_NAME AND BUILD_TESTING)
 
-if(BUILD_APPS)
+if(SIRIUS_BUILD_APPS)
  add_subdirectory(apps/atoms)
  add_subdirectory(apps/hydrogen)
  add_subdirectory(apps/dft_loop)
- if(USE_NLCGLIB)
+ if(SIRIUS_USE_NLCGLIB)
  add_subdirectory(apps/nlcg)
  endif()
  add_subdirectory(apps/upf)
  add_subdirectory(apps/utils)
-endif(BUILD_APPS)
+endif(SIRIUS_BUILD_APPS)
 add_subdirectory(doc)

README.md

@@ -125,9 +125,9 @@ and optionally any of the additional libraries:
  * [Boost Filesystem](https://www.boost.org/doc/libs/1_73_0/libs/filesystem/doc/index.htm)*
  * [Eigen3](https://eigen.tuxfamily.org/index.php?title=Main_Page)**
 
-\* Only required when `BUILD_APPS=On` and your compiler does not support `std::filesystem` or `std::experimental::filesystem`.
+\* Only required when `SIRIUS_BUILD_APPS=On` and your compiler does not support `std::filesystem` or `std::experimental::filesystem`.
 
-\** Only required when `-DBUILD_TESTING=On`
+\** Only required when `-DSIRIUS_BUILD_TESTING=On`
 
 Clone the repository and build as follows:
 
@@ -143,25 +143,25 @@ make -j install
 where `CMAKE_PREFIX_PATH` is a list of installation paths of dependencies installed in non-standard locations.
 
 #### Adding GPU support
-To enable CUDA you need to pass the following options to CMake: `-DUSE_CUDA=On -DCMAKE_CUDA_ARCHITECTURES='60;70'`, where `CMAKE_CUDA_ARCHITECTURES` is
+To enable CUDA you need to pass the following options to CMake: `-DSIRIUS_USE_CUDA=On -DCMAKE_CUDA_ARCHITECTURES='60;70'`, where `CMAKE_CUDA_ARCHITECTURES` is
 a list of NVIDIA architectures. Use `60`, `61`, `62` for Pascal; `70`, `72` for Volta; `75` for Turing; and `80` for Ampere.
 If CUDA is installed in a non-standard directory, you have to pass additional parameter to cmake `-DCUDA_TOOLKIT_ROOT_DIR=/path/to/cuda`.
 
-To enable MAGMA (GPU implementation of LAPACK) use `-DUSE_MAGMA=On`. Append MAGMA's installation directory to `CMAKE_PREFIX_PATH` if necessary.
+To enable MAGMA (GPU implementation of LAPACK) use `-DSIRIUS_USE_MAGMA=On`. Append MAGMA's installation directory to `CMAKE_PREFIX_PATH` if necessary.
 
 #### Parallel eigensolvers
-To compile with ScaLAPACK use `-DUSE_SCALAPACK=On`. To use ELPA, both `-DUSE_SCALAPACK=On` and `-DUSE_ELPA=On` are
+To compile with ScaLAPACK use `-DSIRIUS_USE_SCALAPACK=On`. To use ELPA, both `-DSIRIUS_USE_SCALAPACK=On` and `-DSIRIUS_USE_ELPA=On` are
 required, as we need ScaLAPACK functionality to transform the generalized eigenvalue problem to standard form,
 which can then be solved by ELPA. Append ScaLAPACK's and ELPA's install directory to `CMAKE_PREFIX_PATH` if necessary.
 
 #### Python module
-Use `-DCREATE_PYTHON_MODULE=On` to build the Python module. The SIRIUS Python module depends on `mpi4py` and
+Use `-DSIRIUS_CREATE_PYTHON_MODULE=On` to build the Python module. The SIRIUS Python module depends on `mpi4py` and
 `pybind11`, which need to be installed on your system.
 
 #### Additional options
-To link against Intel MKL use `-DUSE_MKL=On`. For Cray libsci use `-DUSE_CRAY_LIBSCI=On`. Building tests requires `-DBUILD_TESTING=On`.
+To link against Intel MKL use `-DSIRIUS_USE_MKL=On`. For Cray libsci use `-DSIRIUS_USE_CRAY_LIBSCI=On`. Building tests requires `-DSIRIUS_BUILD_TESTING=On`.
 
-By default example applications are built. This can be turned off via `-DBUILD_APPS=Off`, which is recommended when just building Fortran bindings.
+By default example applications are built. This can be turned off via `-DSIRIUS_BUILD_APPS=Off`, which is recommended when just building Fortran bindings.
 
 ### Installation on Piz Daint
 Please refer to the [SIRIUS wiki page](https://github.com/electronic-structure/SIRIUS/wiki/Build-on-Piz-Daint) and

apps/dft_loop/CMakeLists.txt

@@ -1,17 +1,17 @@
-if(USE_VCSQNM)
+if(SIRIUS_USE_VCSQNM)
  find_package (Eigen3 3.3 REQUIRED NO_MODULE)
 endif()
 add_executable(sirius.scf sirius.scf.cpp)
 target_link_libraries(sirius.scf PRIVATE sirius sirius::filesystem)
-if(USE_VCSQNM)
+if(SIRIUS_USE_VCSQNM)
  target_link_libraries (sirius.scf PRIVATE Eigen3::Eigen sirius)
 endif()
 install(TARGETS sirius.scf RUNTIME DESTINATION "${CMAKE_INSTALL_PREFIX}/bin")
 set_property(TARGET sirius.scf PROPERTY POSITION_INDEPENDENT_CODE OFF)
 
 # Register verification tests as well
 set(SIRIUS_SCF_LABELS cpu_serial cpu_band_parallel)
-if(USE_CUDA OR USE_ROCM)
+if(SIRIUS_USE_CUDA OR SIRIUS_USE_ROCM)
  set(SIRIUS_SCF_LABELS ${SIRIUS_SCF_LABELS} gpu_serial gpu_band_parallel gpu_k_point_parallel)
 endif()
 set(SIRIUS_SCF_FLAGS_gpu_serial --control.processing_unit=gpu --control.std_evp_solver_name=cusolver --control.gen_evp_solver_name=cusolver)
@@ -21,7 +21,8 @@ set(SIRIUS_SCF_FLAGS_cpu_serial --control.processing_unit=cpu)
 set(SIRIUS_SCF_FLAGS_cpu_band_parallel --control.processing_unit=cpu --control.mpi_grid_dims=2:2 --control.std_evp_solver_name=scalapack --control.gen_evp_solver_name=scalapack)
 
 # todo: Add OMP_NUM_THREADS + srun / mpiexec flags here too?
-if(BUILD_TESTING)
+
+if(SIRIUS_BUILD_TESTING)
  file(GLOB dirs LIST_DIRECTORIES true "${CMAKE_SOURCE_DIR}/verification/test*")
 
  foreach(full_path ${dirs})

apps/tests/CMakeLists.txt

@@ -12,12 +12,12 @@ foreach(_test ${_tests})
  install(TARGETS ${_test} RUNTIME DESTINATION "${CMAKE_INSTALL_PREFIX}/bin")
 endforeach()
 
-if(CREATE_FORTRAN_BINDINGS)
+if(SIRIUS_CREATE_FORTRAN_BINDINGS)
  add_executable(test_fortran_api test_fortran_api.f90)
  target_link_libraries(test_fortran_api PRIVATE sirius MPI::MPI_Fortran)
  install(TARGETS test_fortran_api RUNTIME DESTINATION "${CMAKE_INSTALL_PREFIX}/bin")
 
  add_executable(test_srvo3_pwpp test_srvo3_pwpp.f90)
  target_link_libraries(test_srvo3_pwpp PRIVATE sirius MPI::MPI_Fortran)
  install(TARGETS test_srvo3_pwpp RUNTIME DESTINATION "${CMAKE_INSTALL_PREFIX}/bin")
-endif(CREATE_FORTRAN_BINDINGS)
+endif(SIRIUS_CREATE_FORTRAN_BINDINGS)

apps/tests/test_davidson.cpp

@@ -170,12 +170,12 @@ void test_davidson(cmd_args const& args__)
  std::cout << "precision_wf: " << precision_wf << ", precision_hs: " << precision_hs << std::endl;
  }
  if (precision_wf == "fp32" && precision_hs == "fp32") {
-#if defined(USE_FP32)
+#if defined(SIRIUS_USE_FP32)
  diagonalize<float, std::complex<float>>(ctx, vk, pot, res_tol, eval_tol, only_kin, subspace_size, estimate_eval, extra_ortho);
 #endif
  }
  if (precision_wf == "fp32" && precision_hs == "fp64") {
-#if defined(USE_FP32)
+#if defined(SIRIUS_USE_FP32)
  diagonalize<float, std::complex<double>>(ctx, vk, pot, res_tol, eval_tol, only_kin, subspace_size, estimate_eval, extra_ortho);
 #endif
  }

apps/tests/test_hloc.cpp

@@ -120,7 +120,7 @@ int main(int argn, char** argv)
  std::vector<r3::vector<double>>(), false, false);
  for (int i = 0; i < repeat; i++) {
  if (fp32) {
-#if defined(USE_FP32)
+#if defined(SIRIUS_USE_FP32)
  test_hloc<float>(*ctx, num_bands, use_gpu);
 #else
  RTE_THROW("Not compiled with FP32 support");

apps/tests/test_wf_ortho.cpp

@@ -125,7 +125,7 @@ int main(int argn, char** argv)
 
  sirius::initialize(1);
  if (args.exist("fp32")) {
-#if defined(USE_FP32)
+#if defined(SIRIUS_USE_FP32)
  call_test<float>(mpi_grid_dims, cutoff, num_bands, bs, num_mag_dims, mem, 1);
 #else
  RTE_THROW("Not compiled with FP32 support");

apps/tests/test_wf_trans.cpp

@@ -138,7 +138,7 @@ int main(int argn, char** argv)
 
  sirius::initialize(1);
  if (args.exist("fp32")) {
-#if defined(USE_FP32)
+#if defined(SIRIUS_USE_FP32)
  call_test<float>(mpi_grid_dims, cutoff, num_bands, bs, num_mag_dims, mem, 1);
 #else
  RTE_THROW("Not compiled with FP32 support");

apps/unit_tests/test_fft_correctness_1.cpp

@@ -131,7 +131,7 @@ int main(int argn, char **argv)
  printf("running %-30s : ", argv[0]);
  int result{0};
  if (args.exist("fp32")) {
-#if defined(USE_FP32)
+#if defined(SIRIUS_USE_FP32)
  result = run_test<float>(args);
 #else
  RTE_THROW("not compiled with FP32 support");

apps/unit_tests/test_fft_correctness_2.cpp

@@ -85,7 +85,7 @@ int main(int argn, char **argv)
  printf("running %-30s : ", argv[0]);
  int result{0};
  if (args.exist("fp32")) {
-#if defined(USE_FP32)
+#if defined(SIRIUS_USE_FP32)
  result = run_test<float>(args);
 #else
  RTE_THROW("not compiled with FP32 support");