Write eos in cpp

.azure-templates/linux.yml

@@ -21,13 +21,17 @@ jobs:
   - script: |
       conda config --system --set always_yes yes --set changeps1 no
       conda config --system --append channels conda-forge
-      conda install -n base conda-devenv conda=4.6.14
+      conda install -n base conda-devenv
     displayName: 'Configuring conda'
 
   - script: |
       conda devenv
     displayName: 'Running conda devenv'
 
+  - script: |
+      mkdir build ; cd build ; cmake ../ ; cmake --build . --target install --config Release; cd ..
+    displayName: 'Build and Install'
+
   - script: |
       source activate gibbs-py$(py_version)
       pytest -n auto --cov-config=.coveragerc --junitxml=junit/test-results.xml --cov-report=xml --cov-report=html --cov=gibbs

.azure-templates/osx.yml

@@ -23,13 +23,17 @@ jobs:
   - script: |
       conda config --system --set always_yes yes --set changeps1 no
       conda config --system --append channels conda-forge
-      conda install -n base conda-devenv conda=4.6.14
+      conda install -n base conda-devenv
     displayName: 'Configuring conda'
 
   - script: |
       conda devenv
     displayName: 'Running conda devenv'
 
+  - script: |
+      mkdir build ; cd build ; cmake ../ ; cmake --build . --target install --config Release; cd ..
+    displayName: 'Build and Install'
+
   - script: |
       source activate gibbs-py$(py_version)
       pytest --cov-config=.coveragerc --junitxml=junit/test-results.xml --cov-report=xml --cov-report=html --cov=gibbs

.azure-templates/win.yml

@@ -21,14 +21,18 @@ jobs:
   - script: |
       conda config --system --set always_yes yes --set changeps1 no
       conda config --system --append channels conda-forge
-      conda install -n base conda-devenv conda=4.6.14
+      conda install -n base conda-devenv
     displayName: 'Configuring conda'
 
   - script: |
       conda info -a
       conda devenv
     displayName: 'Running conda devenv'
 
+  - script: |
+      mkdir build ; cd build ; cmake ../ ; cmake --build . --target install --config Release; cd ..
+    displayName: 'Build and Install'
+
   - script: |
       call activate gibbs-py$(py_version)
       pytest -n auto --cov-config=.coveragerc --junitxml=junit/test-results.xml --cov-report=xml --cov-report=html --cov=gibbs

.gitignore

@@ -20,3 +20,6 @@ __pycache__/
 
 # VI/VIM
 *.swp
+
+# Cpp
+*.so

.travis.yml

@@ -9,6 +9,7 @@ env:
 
 os:
   - linux
+  - osx
 
 before_install:
   - if [ "$TRAVIS_OS_NAME" = "linux" ]; then OS=Linux-x86_64; else OS=MacOSX-x86_64; fi
@@ -24,11 +25,12 @@ before_install:
   - export CONDA=$CONDA_BIN/conda
   - $CONDA config --system --set always_yes yes --set changeps1 false
   - $CONDA config --system --append channels conda-forge
-  - $CONDA install -n base conda-devenv conda=4.6.14
+  - $CONDA install -n base conda-devenv
 
 install:
   - $CONDA devenv
   - source $CONDA_BIN/activate gibbs-py$PY_VERSION
+  - mkdir build ; cd build ; cmake ../ ; cmake --build . --target install --config Release; cd ..
 
 script:
   - pytest -n auto --cov-config=.coveragerc --cov-report xml --cov=gibbs

CMakeLists.txt

@@ -0,0 +1,63 @@
+cmake_minimum_required(VERSION 2.8.12)
+
+# Identifying and locating conda dir
+if (EXISTS $ENV{HOME}/miniconda )
+    set(miniconda "miniconda")
+elseif(EXISTS $ENV{HOME}/miniconda3 )
+    set(miniconda "miniconda3")
+endif ()
+
+set(PYTHON_EXECUTABLE $ENV{HOME}/${miniconda}/envs/gibbs-py36/bin/python)
+set(conda_env_path $ENV{HOME}/${miniconda})
+set(INCLUDE_CONDA ${conda_env_path}/include)
+
+# Better don't use the following set command, but to get the right compilers form conda envs, it's necessary,
+# unfortunately.
+set(CMAKE_CXX_COMPILER $ENV{HOME}/${miniconda}/envs/gibbs-py36/bin/g++)
+set(CMAKE_CXX_STANDARD 17)
+
+project(eos LANGUAGES CXX C)
+if(NOT CMAKE_BUILD_TYPE)
+    set(CMAKE_BUILD_TYPE Release)
+endif()
+set(CMAKE_CXX_FLAGS_DEBUG "-g")
+set(CMAKE_CXX_FLAGS_RELEASE "-O3")
+add_compile_options("-fPIC")  # Necessary for the linking
+
+# Eigen is header-only, so it only needs to include the directory with the headers
+set(Eigen3_INCLUDE_DIR $ENV{HOME}/${miniconda}/envs/gibbs-py36/include/eigen3)
+if( NOT Eigen3_INCLUDE_DIR )
+    message(FATAL_ERROR "Please point the environment variable Eigen3_INCLUDE_DIR to the include directory of your
+    Eigen3 installation.")
+endif()
+include_directories("${Eigen3_INCLUDE_DIR}")
+
+find_package(pybind11 REQUIRED)
+#find_package(Boost REQUIRED)
+
+set(ARTIFACTS_PATH ${CMAKE_SOURCE_DIR}/gibbs/_cpp_binding)
+
+add_subdirectory(gibbs)
+target_link_libraries(eos)
+
+include_directories(gibbs/eos_cpp)
+
+message("\n*** Dependencies and infos:")
+message("-- miniconda: $ENV{HOME}/${miniconda}")
+message("-- cmake project root: ${CMAKE_SOURCE_DIR}")
+message("-- conda path: ${conda_env_path}")
+message("-- conda include path: ${INCLUDE_CONDA}")
+message("-- Eigen3 path: ${Eigen3_INCLUDE_DIR}")
+message("-- pybind11_DIR: " ${pybind11_DIR})
+message("-- Python executable: " ${PYTHON_EXECUTABLE})
+if ("${CMAKE_CXX_COMPILER_ID}" MATCHES "Clang")
+    message("-- CXX compiler: Clang")
+    add_compile_options("-fsized-deallocation")
+elseif ("${CMAKE_CXX_COMPILER_ID}" STREQUAL "GNU")
+    message("-- CXX compiler: GNU")
+elseif ("${CMAKE_CXX_COMPILER_ID}" STREQUAL "Intel")
+    message("-- CXX compiler: Intel")
+elseif ("${CMAKE_CXX_COMPILER_ID}" STREQUAL "MSVC")
+    message("-- CXX compiler: MSVC")
+endif()
+message("***\n")

appveyor.yml

@@ -20,6 +20,7 @@ install:
   - cmd: conda install -n base conda-devenv
   - cmd: conda devenv
   - cmd: activate gibbs-py36
+  - cmd: mkdir build ; cd build ; cmake ../ ; cmake --build . --target install --config Release; cd ..
 test_script:
   - cmd: pytest -n auto
   - cmd: cd notebooks

environment.devenv.yml

@@ -1,7 +1,19 @@
 {% set CONDA_PY = os.environ.get('CONDA_PY', '36') %}
 name: gibbs-py{{ CONDA_PY }}
-
+channels:
+  - conda-forge
 dependencies:
+  # Cpp stack
+  - clangdev >=6.0
+  - cmake < 3.15
+  - make
+  - eigen
+  - cxx-compiler
+
+  # For the bindings
+  - pybind11
+
+  # Python stack
   - python=3.6
   - attrs
   - numpy

environment.yml

@@ -1,17 +1,25 @@
 # generated by conda-devenv, do not modify and do not commit to VCS
+channels:
+- conda-forge
 dependencies:
 - altair
 - attrs
+- clangdev >=6.0
+- cmake < 3.15
 - codecov
+- cxx-compiler
+- eigen
 - git
 - hypothesis
 - jupyter
 - jupyter_contrib_nbextensions
 - jupyter_nbextensions_configurator
+- make
 - matplotlib
 - nbval
 - numpy
 - pandas
+- pybind11
 - pygmo
 - pylint
 - pytest

gibbs/CMakeLists.txt

@@ -0,0 +1,3 @@
+project(root)
+add_subdirectory(eos_cpp)
+add_subdirectory(bindings)

gibbs/_cpp_wrapper.py

@@ -0,0 +1,8 @@
+import gibbs._cpp_binding._eos as eos_cpp
+
+Mixture = eos_cpp.Mixture
+PengRobinson = eos_cpp.PengRobinson
+SoaveRedlichKwong = eos_cpp.SoaveRedlichKwong
+PengRobinson78 = eos_cpp.PengRobinson78
+_cubic_cardano_real_positive_roots = eos_cpp._cubic_cardano_real_positive_roots
+_cubic_cardano_real_roots = eos_cpp._cubic_cardano_real_roots

gibbs/bindings/CMakeLists.txt

@@ -0,0 +1,28 @@
+project(_eos)
+find_package(pybind11 REQUIRED)
+#set(pybind11_DIR third_party/pybind11/tools)
+#include(pybind11Tools)
+
+if ("${CMAKE_CXX_COMPILER_ID}" MATCHES "Clang")
+    add_compile_options("-fsized-deallocation")
+endif()
+
+include_directories("${CMAKE_SOURCE_DIR}/gibbs")
+
+# Generate Python module with pybind11
+pybind11_add_module(
+        _eos
+        _eos.cpp
+)
+
+target_link_libraries(
+        _eos
+        PRIVATE
+            eos
+)
+install(
+        TARGETS _eos
+        RUNTIME DESTINATION ${ARTIFACTS_PATH}
+        LIBRARY DESTINATION ${ARTIFACTS_PATH}
+        ARCHIVE DESTINATION ${ARTIFACTS_PATH}
+)