Merge branch 'develop'

CMakeLists.txt

@@ -36,6 +36,11 @@ else()
     include_directories(${EIGEN3_INCLUDE_DIR})
 endif()
 
+include(cmake/downloadGoogletest.cmake)
+include(cmake/downloadSpdlog.cmake)
+include(cmake/downloadYamlCpp.cmake)
+
+
 # putting all executables in cmake-build-*/bin
 set(EXECUTABLE_OUTPUT_PATH ${CMAKE_CURRENT_BINARY_DIR}/bin)
 

README.md

@@ -4,7 +4,8 @@ It analyzes maxima data generated by the open-source quantum Monte Carlo softwar
 
 ## Installation
 ### Installing required packages
-To install inPsights, Git, CMake, the GNU Compiler Collection (gcc) and the Eigen3 library must be installed. This is most easily achieved by employing a packet manager.
+To install inPsights, Git, CMake, the GNU Compiler Collection (gcc) must be installed. 
+This is most easily achieved by employing a packet manager.
 
 #### MacOS
 Make sure that the Xcode Command Line Tools are installed already with: 
@@ -16,19 +17,16 @@ xcode-select --install
 
 
 To install the required packages on MacOS, the [homebrew package manager](https://brew.sh) can be used. 
-It can be downloaded and installed from the command line as follows:
-```bash
-/bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/master/install.sh)"
-```
 To download the packages with `homebrew` execute the following command in the terminal:
 ```bash
 brew update
 brew upgrade
 brew install git cmake gcc@9 lapack eigen boost qt
 ```
 
-Alternatively, the Qt5 online installer can be used, which is found on the [Qt webpage](https://www.qt.io/download).
-During the installation, make sure to install Qt for the `x86_64` architecture and select `sources`, `Qt3D`, and additionally `QtCharts` (which will be required in future versions as well).
+Alternatively, the [Qt5 online installer](https://www.qt.io/download-open-source) can be used.
+During the installation, make sure to install Qt for the `x86_64` architecture 
+and select `sources`, `Qt3D`, and additionally `QtCharts` (which will be required in future versions as well).
 
 
 #### Ubuntu
@@ -57,19 +55,6 @@ sudo apt-get -y install qtbase5-dev qt3d5-dev
 ```
 This might cause problems during the build of the inPsights GUI.
 
-#### Submodules in inPsights
-After cloning the repository, make sure to initialize and update the submodules
-```bash
-git submodule update --init --recursive
-```
-to initialize all the submodules.
-
-The next time you checkout a branch e.g. the submodules do not need to be initialized again afterwards. Thus
-```bash
-git submodule update --recursive
-```
-should be sufficient.
-
 ### Setting environment variables
 
 #### Compilers
@@ -103,7 +88,7 @@ If Qt5 was download from the webpage and installed via the installer, the follow
 export Qt5_DIR=/home/<username>/Qt/5.XX.X/gcc_64
 ```
 
-If Qt5 was installed via `apt-get`, CMake should automatically find the library (not tested).
+If Qt5 was installed via `apt-get`, CMake should find the library automatically.
 
 
 ## Building ProcessMaxima and inPsights
@@ -117,7 +102,7 @@ and configure CMake for an out-of-source release build:
 ```bash
 cmake ..
 ```
-CMake options can be specified to build the GUI or to use a precompiled version of the Eigen library
+CMake options can be specified to build the GUI or to use a pre-compiled version of the Eigen library
 ```bash
 cmake .. -DBUILD_GUI=ON -DBUILD_EIGEN=OFF
 ```

cmake/downloadGoogletest.cmake

@@ -0,0 +1,18 @@
+# Download and unpack Googletest Library at configure time
+
+message("Configuring googletest...")
+
+configure_file(cmake/downloadGoogletest.in
+        googletest-download/CMakeLists.txt)
+execute_process(COMMAND ${CMAKE_COMMAND} -G "${CMAKE_GENERATOR}" .
+        WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/googletest-download )
+execute_process(COMMAND ${CMAKE_COMMAND} --build .
+        WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/googletest-download )
+
+# Add Googletest library directly to our build. This adds
+# the following targets: gtest, gmock
+
+add_subdirectory(
+        ${CMAKE_BINARY_DIR}/googletest-src
+        ${CMAKE_BINARY_DIR}/googletest-build
+        )

cmake/downloadGoogletest.in

@@ -0,0 +1,15 @@
+cmake_minimum_required(VERSION 2.8.2)
+
+project(googletest-download NONE)
+
+include(ExternalProject)
+ExternalProject_Add(googletest
+  GIT_REPOSITORY    "https://github.com/google/googletest.git"
+  GIT_TAG           "release-1.10.0"
+  SOURCE_DIR        "${CMAKE_BINARY_DIR}/googletest-src"
+  BINARY_DIR        "${CMAKE_BINARY_DIR}/googletest-build"
+  CONFIGURE_COMMAND ""
+  BUILD_COMMAND     ""
+  INSTALL_COMMAND   ""
+  TEST_COMMAND      ""
+)

cmake/downloadSpdlog.cmake

@@ -0,0 +1,18 @@
+# Download and unpack Spdlog Library at configure time
+
+message("Configuring spdlog...")
+
+configure_file(cmake/downloadSpdlog.in
+        spdlog-download/CMakeLists.txt)
+execute_process(COMMAND ${CMAKE_COMMAND} -G "${CMAKE_GENERATOR}" .
+        WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/spdlog-download )
+execute_process(COMMAND ${CMAKE_COMMAND} --build .
+        WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/spdlog-download )
+
+# Add Spdlog library directly to our build. This adds
+# the following targets: spdlog
+
+add_subdirectory(
+        ${CMAKE_BINARY_DIR}/spdlog-src
+        ${CMAKE_BINARY_DIR}/spdlog-build
+        )

cmake/downloadSpdlog.in

@@ -0,0 +1,15 @@
+cmake_minimum_required(VERSION 2.8.2)
+
+project(spdlog-download NONE)
+
+include(ExternalProject)
+ExternalProject_Add(spdlog
+  GIT_REPOSITORY    "https://github.com/gabime/spdlog.git"
+  GIT_TAG           "v1.8.2"
+  SOURCE_DIR        "${CMAKE_BINARY_DIR}/spdlog-src"
+  BINARY_DIR        "${CMAKE_BINARY_DIR}/spdlog-build"
+  CONFIGURE_COMMAND ""
+  BUILD_COMMAND     ""
+  INSTALL_COMMAND   ""
+  TEST_COMMAND      ""
+)

cmake/downloadYamlCpp.cmake

@@ -0,0 +1,21 @@
+# Download and unpack yaml-cpp Library at configure time
+
+message("Configuring yaml-cpp...")
+
+set(YAML_CPP_BUILD_TESTS OFF CACHE BOOL "Don't build the YAML tests.")
+set(YAML_CPP_BUILD_CONTRIB OFF CACHE BOOL "Don't build YAML contributions.")
+
+configure_file(cmake/downloadYamlCpp.in
+        yaml-cpp-download/CMakeLists.txt)
+execute_process(COMMAND ${CMAKE_COMMAND} -G "${CMAKE_GENERATOR}" .
+        WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/yaml-cpp-download )
+execute_process(COMMAND ${CMAKE_COMMAND} --build .
+        WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/yaml-cpp-download )
+
+# Add yaml-cpp library directly to our build. This adds
+# the following targets: yaml-cpp
+
+add_subdirectory(
+        ${CMAKE_BINARY_DIR}/yaml-cpp-src
+        ${CMAKE_BINARY_DIR}/yaml-cpp-build
+        )

cmake/downloadYamlCpp.in

@@ -0,0 +1,15 @@
+cmake_minimum_required(VERSION 2.8.2)
+
+project(yaml-cpp-download NONE)
+
+include(ExternalProject)
+ExternalProject_Add(yaml-cpp
+  GIT_REPOSITORY    "https://github.com/jbeder/yaml-cpp.git"
+  GIT_TAG           "yaml-cpp-0.6.3"
+  SOURCE_DIR        "${CMAKE_BINARY_DIR}/yaml-cpp-src"
+  BINARY_DIR        "${CMAKE_BINARY_DIR}/yaml-cpp-build"
+  CONFIGURE_COMMAND ""
+  BUILD_COMMAND     ""
+  INSTALL_COMMAND   ""
+  TEST_COMMAND      ""
+)

src/BaseLib/tests/AYamlTest.cpp

@@ -22,6 +22,6 @@ TEST(AYamlTest, JsonCompatibility){
     out << YAML::EndMap;
 
     std::string outstring = out.c_str();
-    std::string expected ="{\"Molecule\": {\"Atoms\": {\"Types\": [\"He\", \"H\"],\n  \"Positions\": [\n      [0, 0, 0.37],\n      [0, 0, -0.37],\n      ]},\n\"Electrons\": {\"Types\": [\"a\", \"a\", \"b\"],\n  \"Positions\": [\n      [0, 0, 0.37],\n      [0, 0, 0.37],\n      [0, 0, -0.37],\n      ]}}}";
+    std::string expected ="{\"Molecule\": {\"Atoms\": {\"Types\": [\"He\", \"H\"],\n  \"Positions\": [\n      [0, 0, 0.37],\n      [0, 0, -0.37],\n      ]}\n\"Electrons\": {\"Types\": [\"a\", \"a\", \"b\"],\n  \"Positions\": [\n      [0, 0, 0.37],\n      [0, 0, 0.37],\n      [0, 0, -0.37],\n      ]}}}";
     ASSERT_EQ(outstring,expected);
 }

src/CMakeLists.txt

@@ -1,5 +1,4 @@
 add_subdirectory(BaseLib)
-add_subdirectory(Externals)
 add_subdirectory(Methods)
 
 if (${BUILD_GUI})

src/GUI/source/InPsightsWidget.cpp

@@ -273,7 +273,7 @@ void InPsightsWidget::showSplashScreen() {
     splashScreen->setPixmap(pixmap);
     splashScreen->show();
 
-    std::string message = "Version " + inPsights::version() + " (pre-release)\n "\
+    std::string message = "Version " + inPsights::version() + " (alpha)\n "\
                           "Copyright © 2016-2020  Michael A. Heuer.";
     splashScreen->showMessage(message.c_str(), Qt::AlignBottom, Qt::gray);
 

src/Methods/SurfaceGeneration/CMakeLists.txt

@@ -2,6 +2,8 @@ cmake_minimum_required(VERSION 3.11)
 
 project(SurfaceGeneration CXX)
 
+add_subdirectory(dualmc)
+
 set ( PROJECT_FOLDER_NAME ${PROJECT_NAME} )
 set ( PROJECT_PATH ${PROJECT_NAME})
 set ( OUTPUT_NAME "${PROJECT_FOLDER_NAME}" )

src/Methods/SurfaceGeneration/dualmc/CMakeLists.txt

@@ -0,0 +1,23 @@
+cmake_minimum_required(VERSION 3.9)
+project (dualmc CXX)
+
+set ( PROJECT_FOLDER_NAME ${PROJECT_NAME})
+set ( PROJECT_PATH ${PROJECT_NAME})
+set ( OUTPUT_NAME "${PROJECT_FOLDER_NAME}" )
+message ( "-- ++ CREATING PROJECT OR MAKEFILE ---> ${OUTPUT_NAME}" )
+
+set(HEADER_FILES
+        include/DualMC.h
+        include/Tables.h
+        include/HelperFunctions.h
+        )
+
+set(SOURCE_FILES
+        source/DualMC.cpp
+        )
+
+add_library(${PROJECT_NAME} STATIC ${SOURCE_FILES} ${HEADER_FILES})
+target_include_directories(${PROJECT_NAME}
+        PUBLIC include
+        PRIVATE source
+        )