Refactor's build system

.github/optional_modules.cmake

@@ -0,0 +1,2 @@
+set(INTEGRATION_TESTING FALSE)
+set(BUILD_TAMM_SCF TRUE)

.github/workflows/pull_request.yaml

@@ -21,7 +21,7 @@ on:
       - master
 
 jobs:
-  Common-Pull-Request:
+  default_build:
     uses: NWChemEx/.github/.github/workflows/common_pull_request.yaml@master
     with:
       config_file: '.github/.licenserc.yaml'
@@ -30,3 +30,13 @@ jobs:
       doc_target: 'scf_cxx_api'
       build_fail_on_warning: false
     secrets: inherit
+  optional_modules:
+    uses: NWChemEx/.github/.github/workflows/common_pull_request.yaml@master
+    with:
+      config_file: '.github/.licenserc.yaml'
+      source_dir: ''
+      compilers: '["gcc-11"]'
+      doc_target: 'scf_cxx_api'
+      build_fail_on_warning: false
+      repo_toolchain: '.github/optional_modules.cmake'
+    secrets: inherit

CMakeLists.txt

@@ -13,86 +13,41 @@
 # limitations under the License.
 
 cmake_minimum_required(VERSION 3.14)
-set(VERSION 1.0.0) #TODO: get from git
-project(scf VERSION "${VERSION}" LANGUAGES CXX)
 
-include(FetchContent)
-enable_language(C)
-FetchContent_Declare(
-    nwx_cmake
-    GIT_REPOSITORY https://github.com/NWChemEx/NWXCMake
-)
-FetchContent_MakeAvailable(nwx_cmake)
-list(APPEND CMAKE_MODULE_PATH "${nwx_cmake_SOURCE_DIR}/cmake")
-
-set(
-    CMAKE_MODULE_PATH "${CMAKE_MODULE_PATH}" "${PROJECT_SOURCE_DIR}/cmake"
-    CACHE STRING "" FORCE
-)
+# Downloads common CMake modules used throughout NWChemEx
 
+#Sets the version to whatever git thinks it is
+#include(get_version_from_git)
+#get_version_from_git(scf_version "${CMAKE_CURRENT_LIST_DIR}")
+project(scf VERSION "1.0.0" LANGUAGES CXX)
+include(cmake/get_nwx_cmake.cmake)
 include(nwx_versions)
 include(get_cmaize)
 include(nwx_cxx_api_docs)
 
 set(SCF_SOURCE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/src")
 set(SCF_INCLUDE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/include")
-nwx_cxx_api_docs("${SCF_SOURCE_DIR}" "${SCF_INCLUDE_DIR}")
+set(SCF_TESTS_DIR "${CMAKE_CURRENT_SOURCE_DIR}/tests")
 
-set(DEPENDENCIES "")
+nwx_cxx_api_docs("${SCF_SOURCE_DIR}" "${SCF_INCLUDE_DIR}")
 
+### Options ###
 cmaize_option_list(
     BUILD_TESTING OFF "Should we build the tests?"
-    BUILD_PYBIND11_PYBINDINGS ON "Build pybind11 python3 bindings?"
-    ENABLE_EXPERIMENTAL_FEATURES OFF "Build features which are not 1.0-ed yet?"
-)
-
-cmaize_find_or_build_dependency(
-    simde
-    URL github.com/NWChemEx/SimDE
-    BUILD_TARGET simde
-    FIND_TARGET nwx::simde
-    CMAKE_ARGS BUILD_TESTING=OFF
-               BUILD_PYBIND11_PYBINDINGS=${BUILD_PYBIND11_PYBINDINGS}
+    BUILD_PYBIND11_PYBINDINGS ON "Build Python bindings with pybind11?"
+    BUILD_TAMM_SCF OFF "Should we build modules that rely on TAMM/Exachem?"
+    INTEGRATION_TESTING OFF "Should we build the integration tests?"
 )
-list(APPEND DEPENDENCIES simde)
-
-cmaize_find_or_build_dependency(
-    gauxc
-    URL github.com/wavefunction91/GauXC
-    BUILD_TARGET gauxc
-    FIND_TARGET gauxc::gauxc
-    CMAKE_ARGS BUILD_TESTING=OFF GAUXC_ENABLE_HDF5=OFF
-)
-list(APPEND DEPENDENCIES gauxc)
-
-cmaize_find_or_build_dependency(
-    tamm
-    URL github.com/NWChemEx-Project/TAMM
-    VERSION main
-    BUILD_TARGET tamm
-    FIND_TARGET tamm::tamm
-    CMAKE_ARGS MODULES="DFT"
-)
-list(APPEND DEPENDENCIES tamm)
-
-cmaize_find_or_build_dependency(
-    exachem
-    URL github.com/ExaChem/exachem
-    VERSION main
-    BUILD_TARGET exachem
-    FIND_TARGET exachem::exachem
-    CMAKE_ARGS MODULES="DFT"
-)
-list(APPEND DEPENDENCIES exachem)
+if("${BUILD_TAMM_SCF}")
+    set(DEPENDENCIES simde gauxc tamm exachem chemcache)
+    include(get_libint2)
+else()
+    set(DEPENDENCIES simde gauxc)
+endif()
 
-cmaize_find_or_build_dependency(
-    Libint2
-    URL github.com/evaleev/libint
-    VERSION 2.7.2
-    BUILD_TARGET int2
-    FIND_TARGET Libint2::int2
-)
-list(APPEND DEPENDENCIES Libint2)
+foreach(dependency_i ${DEPENDENCIES})
+    include(get_${dependency_i})
+endforeach()
 
 cmaize_add_library(
     scf
@@ -101,66 +56,55 @@ cmaize_add_library(
     DEPENDS "${DEPENDENCIES}"
 )
 
+if("${BUILD_TAMM_SCF}")
+    target_compile_definitions(scf PRIVATE BUILD_TAMM_SCF)
+    cmaize_add_executable(
+        scf_driver
+        SOURCE_DIR "${CMAKE_CURRENT_LIST_DIR}/examples/driver"
+        DEPENDS scf Libint2
+    )
+endif()
+
 include(nwx_pybind11)
 nwx_add_pybind11_module(
     ${PROJECT_NAME}
     SOURCE_DIR "${CMAKE_CURRENT_LIST_DIR}/src/python"
     DEPENDS "${PROJECT_NAME}"
 )
 
-cmaize_find_or_build_dependency(
-    chemcache 
-    URL github.com/NWChemEx/ChemCache
-    BUILD_TARGET chemcache
-    FIND_TARGET nwx::chemcache
-    CMAKE_ARGS BUILD_TESTING=OFF
-               BUILD_PYBIND11_PYBINDINGS=${BUILD_PYBIND11_PYBINDINGS}
-)
-
-cmaize_add_executable(
-    scf_driver
-    SOURCE_DIR "${CMAKE_CURRENT_LIST_DIR}/examples/driver"
-    DEPENDS scf chemcache
-)
-
 if("${BUILD_TESTING}") 
     include(CTest)
-    set(PYTHON_TEST_DIR "${CMAKE_CURRENT_LIST_DIR}/tests/python")
-    set(CXX_TEST_DIR "${CMAKE_CURRENT_LIST_DIR}/tests/cxx")
-
-    # Need to call with MPI, so we have to deconstruct the cmaize_add_test and
-    # nwx_pybind11_tests methods
-    cmaize_find_or_build_dependency(
-        Catch2
-        URL github.com/catchorg/Catch2
-        BUILD_TARGET Catch2
-        FIND_TARGET Catch2::Catch2
-        VERSION v3.6.0
-    )
-    cmaize_add_executable(
-        test_scf
-        SOURCE_DIR "${CXX_TEST_DIR}"
+    set(PYTHON_TEST_DIR "${SCF_TESTS_DIR}/python")
+    set(CXX_TEST_DIR "${SCF_TESTS_DIR}/cxx")
+
+    include(get_catch2)
+    include(cmake/mpi_test.cmake)
+    cxx_mpi_test(
+        unit_test_scf
+        SOURCE_DIR "${CXX_TEST_DIR}/unit_tests"
         INCLUDE_DIRS "${CMAKE_CURRENT_LIST_DIR}/src/scf"
-        DEPENDS Catch2 scf chemcache
+        DEPENDS Catch2 scf
     )
-    add_test(
-        NAME "test_scf"
-        COMMAND "${MPIEXEC_EXECUTABLE}" "${MPIEXEC_NUMPROC_FLAG}" "2"
-                "${CMAKE_BINARY_DIR}/test_scf"
+    python_mpi_test(
+        unit_test_scf
+        "${PYTHON_TEST_DIR}/unit_tests/run_unit_tests.py"
+        SUBMODULES simde chemist pluginplay parallelzone
     )
 
-    add_test(
-        NAME py_test_unit_${PROJECT_NAME}
-        COMMAND "${MPIEXEC_EXECUTABLE}" "${MPIEXEC_NUMPROC_FLAG}" "2"
-                "${Python_EXECUTABLE}" 
-                "${PYTHON_TEST_DIR}/unit_tests/test_scf.py"
-    )
-    nwx_python_path(
-        TEST_PYTHONPATH
-        SUBMODULES chemcache simde chemist pluginplay parallelzone
-    )
-    set_tests_properties(
-        py_test_unit_${PROJECT_NAME}
-        PROPERTIES ENVIRONMENT "${TEST_PYTHONPATH}"
-    )
+    if("${INTEGRATION_TESTING}")
+        include(get_nwchemex)
+        cxx_mpi_test(
+            integration_test_scf
+            SOURCE_DIR "${CXX_TEST_DIR}/integration_tests"
+            INCLUDE_DIRS "${CMAKE_CURRENT_LIST_DIR}/src/scf"
+            DEPENDS Catch2 nwchemex scf
+        )
+
+        python_mpi_test(
+            integration_test_scf
+            "${PYTHON_TEST_DIR}/integration_tests/run_integration_tests.py"
+            SUBMODULES nwchemex chemcache simde chemist pluginplay parallelzone
+                       friendzone
+        )
+    endif()
 endif()

cmake/get_nwx_cmake.cmake

@@ -0,0 +1,31 @@
+# Copyright 2024 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+include_guard()
+
+macro(get_nwx_cmake)
+    include(FetchContent)
+    FetchContent_Declare(
+        nwx_cmake
+        GIT_REPOSITORY https://github.com/NWChemEx/NWXCMake
+    )
+    FetchContent_MakeAvailable(nwx_cmake)
+    set(
+        CMAKE_MODULE_PATH "${CMAKE_MODULE_PATH}" "${nwx_cmake_SOURCE_DIR}/cmake"
+        CACHE STRING ""
+        FORCE
+    )
+endmacro()
+
+get_nwx_cmake()

cmake/mpi_test.cmake

@@ -0,0 +1,38 @@
+# Copyright 2024 NWChemEx-Project
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
+macro(cxx_mpi_test test_name)
+    # Need to call with MPI, so we have to deconstruct the cmaize_add_test and
+    # nwx_pybind11_tests methods
+    cmaize_add_executable("${test_name}" ${ARGN})
+    add_test(
+        NAME "${test_name}"
+        COMMAND "${MPIEXEC_EXECUTABLE}" "${MPIEXEC_NUMPROC_FLAG}" "2"
+                "${CMAKE_BINARY_DIR}/${test_name}"
+    )
+endmacro()
+
+macro(python_mpi_test test_name test_script)
+    add_test(
+        NAME "py_${test_name}"
+        COMMAND "${MPIEXEC_EXECUTABLE}" "${MPIEXEC_NUMPROC_FLAG}" "2"
+                "${Python_EXECUTABLE}" 
+                "${test_script}"
+    )
+    nwx_python_path(TEST_PYTHONPATH ${ARGN})
+    set_tests_properties(
+        "py_${test_name}"
+        PROPERTIES ENVIRONMENT "${TEST_PYTHONPATH}"
+    )
+endmacro()

include/scf/scf.hpp

@@ -15,6 +15,25 @@
  */
 
 #pragma once
-#include "scf/scf_mm.hpp"
+#include <scf/scf_mm.hpp>
 #include <simde/simde.hpp>
+#ifdef BUILD_TAMM_SCF
+#include <tamm/tamm.hpp>
+#endif
 
+namespace scf {
+
+inline auto initialize(int argc, char *argv[]) {
+#ifdef BUILD_TAMM_SCF
+  tamm::initialize(argc, argv);
+#endif
+  return parallelzone::runtime::RuntimeView(argc, argv);
+}
+
+inline auto finalize() {
+#ifdef BUILD_TAMM_SCF
+  tamm::finalize();
+#endif
+}
+
+} // namespace scf

requirements.txt

@@ -0,0 +1,6 @@
+# This file is a hack to get CI/CD to work. These packages are needed by
+# FriendZone NOT this repo.
+pydantic>=1.10.13
+qcengine
+networkx
+ase

src/python/export_fastscf.cpp → src/python/export_scf.cpp

@@ -14,29 +14,27 @@
  * limitations under the License.
  */
 
-#include <scf/scf.hpp>
 #include <pluginplay/plugin/plugin.hpp>
 #include <pybind11/pybind11.h>
-#include <tamm/tamm.hpp>
+#include <scf/scf.hpp>
 
 namespace scf {
 
 EXPORT_PLUGIN(scf, m) {
-    m.def("tamm_initialize", [](pybind11::list py_args) {
-        std::vector<std::string> args;
-        for (const auto& arg : py_args) 
-            args.push_back(arg.cast<std::string>());
+  pybind11::module::import("parallelzone");
+  m.def("initialize", [](pybind11::list py_args) {
+    std::vector<std::string> args;
+    for (const auto &arg : py_args)
+      args.push_back(arg.cast<std::string>());
 
-        std::vector<char*> argv;
-        for (const auto& arg : args) 
-            argv.push_back(const_cast<char*>(arg.c_str()));
+    std::vector<char *> argv;
+    for (const auto &arg : args)
+      argv.push_back(const_cast<char *>(arg.c_str()));
 
-        int argc = static_cast<int>(argv.size());        
-        tamm::initialize(argc, argv.data());
-    });
-    m.def("tamm_finalize", []() {
-        tamm::finalize();
-    });
+    int argc = static_cast<int>(argv.size());
+    return scf::initialize(argc, argv.data());
+  });
+  m.def("finalize", []() { scf::finalize(); });
 }
 
 } // namespace scf