Add Windows pipeline (#127)

robertodr · web-flow · commit e985089f4f44 · 2020-09-18T12:42:47.000+02:00
* Add Windows pipeline
diff --git a/.azure-pipelines.yml b/.azure-pipelines.yml
@@ -14,3 +14,18 @@ jobs:
     maxParallel: 2
   steps:
   - template: ./.ci/macos.yml
+
+- job: 'Windows_64'
+  pool:
+    vmImage: 'windows-latest'
+  strategy:
+    matrix:
+      Python38:
+        python.version: '3.8'
+      Python37:
+        python.version: '3.7'
+      Python36:
+        python.version: '3.6'
+    maxParallel: 2
+  steps:
+  - template: ./.ci/windows.yml
diff --git a/.ci/windows.yml b/.ci/windows.yml
@@ -0,0 +1,64 @@
+steps:
+  - task: UsePythonVersion@0
+    inputs:
+      versionSpec: '$(python.version)'
+    displayName: "Using Python version: $(python.version)"
+
+  - script: |
+      python -m pip install --upgrade pip pytest numpy
+    displayName: 'Pip install Python dependencies'
+
+  - script: |
+      cmake -H. -Bbuild ^
+            -A x64 ^
+            -DCMAKE_BUILD_TYPE=Release ^
+            -DCMAKE_INSTALL_PREFIX=$(Agent.BuildDirectory)\Software\xcfun ^
+            -DCMAKE_CXX_COMPILER=cl.exe ^
+            -DXCFUN_PYTHON_INTERFACE=ON
+    displayName: "Configure XCFun"
+
+  - script: |
+      cmake --build build ^
+            --config Release ^
+            --target install
+    displayName: "Build XCFun"
+
+  - script: |
+      cd build
+      ctest --output-on-failure ^
+            -C Release ^
+            -E python-interface ^
+            --verbose
+    displayName: "Test XCFun with CTest"
+
+  # Test we can build the C++ example
+  - script: |
+      cmake -H.\examples\CXX_host -Bbuild_CXX_host ^
+            -A x64 ^
+            -DCMAKE_BUILD_TYPE=Release ^
+            -DXCFun_DIR=$(Agent.BuildDirectory)\Software\xcfun\share\cmake\XCFun ^
+            -DCMAKE_CXX_COMPILER=cl.exe
+    displayName: "Configure C++ host examples"
+
+  - script: |
+      cmake --build build_CXX_host
+    displayName: "Build C++ host example"
+
+  # Test we can build the C example
+  - script: |
+      cmake -H.\examples\C_host -Bbuild_C_host ^
+            -A x64 ^
+            -DCMAKE_BUILD_TYPE=Release ^
+            -DXCFun_DIR=$(Agent.BuildDirectory)\Software\xcfun\share\cmake\XCFun ^
+            -DCMAKE_C_COMPILER=cl.exe
+    displayName: "Configure C host examples"
+
+  - script: |
+      cmake --build build_C_host
+    displayName: "Build C host example"
+
+#  - script: |
+#      set PYTHONPATH=$(Agent.BuildDirectory)\Software\xcfun\lib\python;%PYTHONPATH%
+#      ls $(Agent.BuildDirectory)\Software\xcfun\lib\python\xcfun
+#      python -c "import xcfun; print(xcfun.xcfun_splash())"
+#    displayName: "Test XCFun Python module"
diff --git a/.travis.yml b/.travis.yml
@@ -71,7 +71,7 @@ matrix:
 
 env:
   global:
-    - CMAKE_VERSION="3.11.4"
+    - CMAKE_VERSION="3.14.7"
 
 before_install:
   - test -n $CC && unset CC
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -1,5 +1,13 @@
 # Change Log
 
+### Added
+
+- The library can now be _natively_ compiled on Linux, macOS, and Windows.
+
+### Changed
+
+- **BREAKING** CMake >= 3.14 is required to configure the code. 
+
 ## [Version 2.0.2] - 2020-07-15
 
 ### Fixed
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -2,7 +2,7 @@
 # Copyright (c) 2015-2020 by Radovan Bast, Roberto Di Remigio, Jonas Juselius, and contributors.
 
 # set minimum cmake version
-cmake_minimum_required(VERSION 3.11 FATAL_ERROR)
+cmake_minimum_required(VERSION 3.14 FATAL_ERROR)
 
 # project name
 project(XCFun LANGUAGES CXX)
diff --git a/cmake/autocmake.yml b/cmake/autocmake.yml
@@ -3,7 +3,7 @@
 # adapt the following lines and expand
 
 name: XCFun
-min_cmake_version: 3.11
+min_cmake_version: 3.14
 setup_script: setup
 url_root: https://github.com/coderefinery/autocmake/raw/master/
 default_build_type: Debug
diff --git a/cmake/custom/xcfun.cmake b/cmake/custom/xcfun.cmake
@@ -28,12 +28,7 @@ set(PROJECT_VERSION_MAJOR 2)
 set(PROJECT_VERSION_MINOR 0)
 set(PROJECT_VERSION_PATCH 2)
 
-if(WIN32 AND NOT CYGWIN)
-  set(DEF_INSTALL_CMAKEDIR CMake)
-else()
-  set(DEF_INSTALL_CMAKEDIR share/cmake/${PROJECT_NAME})
-endif()
-set(CMAKECONFIG_INSTALL_DIR ${DEF_INSTALL_CMAKEDIR} CACHE PATH "Installation directory for CMake files")
+set(CMAKECONFIG_INSTALL_DIR share/cmake/${PROJECT_NAME} CACHE PATH "Installation directory for CMake files")
 
 add_subdirectory(${PROJECT_SOURCE_DIR}/api)
 add_subdirectory(${PROJECT_SOURCE_DIR}/src)
diff --git a/examples/CXX_host/CMakeLists.txt b/examples/CXX_host/CMakeLists.txt
@@ -1,4 +1,4 @@
-cmake_minimum_required(VERSION 3.11)
+cmake_minimum_required(VERSION 3.14)
 
 project(CXX_host LANGUAGES CXX)
 
diff --git a/examples/C_host/CMakeLists.txt b/examples/C_host/CMakeLists.txt
@@ -1,4 +1,4 @@
-cmake_minimum_required(VERSION 3.11)
+cmake_minimum_required(VERSION 3.14)
 
 project(C_host LANGUAGES C)
 
diff --git a/examples/Fortran_host/CMakeLists.txt b/examples/Fortran_host/CMakeLists.txt
@@ -1,4 +1,4 @@
-cmake_minimum_required(VERSION 3.11)
+cmake_minimum_required(VERSION 3.14)
 
 project(Fortran_host LANGUAGES Fortran)
 
diff --git a/python/CMakeLists.txt b/python/CMakeLists.txt
@@ -1,4 +1,4 @@
-pybind11_add_module(_xcfun MODULE THIN_LTO
+pybind11_add_module(_xcfun THIN_LTO
   export_xcfun.cpp
   )
 
@@ -23,8 +23,6 @@ endif()
 
 set_target_properties(_xcfun
   PROPERTIES
-    PREFIX "${PYTHON_MODULE_PREFIX}"
-    SUFFIX "${PYTHON_MODULE_EXTENSION}"
     MACOSX_RPATH ON
     SKIP_BUILD_RPATH OFF
     BUILD_WITH_INSTALL_RPATH OFF
@@ -37,11 +35,12 @@ set_target_properties(_xcfun
   )
 
 foreach(_f __init__.py xcfun.py)
-  add_custom_target(symlink_${_f} ALL
-    COMMAND
-      ${CMAKE_COMMAND} -E create_symlink
+  file(
+    CREATE_LINK
       ${CMAKE_CURRENT_SOURCE_DIR}/${_f}
       ${PROJECT_BINARY_DIR}/${PYMOD_INSTALL_FULLDIR}/${_f}
+    COPY_ON_ERROR
+    SYMBOLIC
     )
 endforeach()
 
diff --git a/src/functionals/SCAN_like_eps.hpp b/src/functionals/SCAN_like_eps.hpp
@@ -1,20 +1,35 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
 #include "config.hpp"
 #include "constants.hpp"
 #include "functional.hpp"
 #include "pw92eps.hpp"
-/*  Common code for SCAN and SCAN-like functionals"
+
+/*! Common code for SCAN and SCAN-like functionals
  *
  *  Implemented by James Furness,
  *
- *  SCAN    - J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)
- *  rSCAN   - A. P. Bartok and J. R. Yates, J. Chem. Phys. 150, 161101 (2019)
- *  r2SCAN  - J Furness, A Kaplan, J Ning, J Perdew, & J Sun; J. Chem. Phys. Lett.; Accepted (DOI: 10.1021/acs.jpclett.0c02405) 
- *  
- *  The r++SCAN (aka "rppSCAN") and r4SCAN functionals are relatives of r2SCAN. They are not recommended for general use.
+ *  SCAN    - J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402
+ * (2015) rSCAN   - A. P. Bartok and J. R. Yates, J. Chem. Phys. 150, 161101 (2019)
+ *  r2SCAN  - J Furness, A Kaplan, J Ning, J Perdew, & J Sun; J. Chem. Phys. Lett.;
+ * Accepted (DOI: 10.1021/acs.jpclett.0c02405)
  *
- *  r++SCAN, r4SCAN - J Furness, A Kaplan, J Ning, J Perdew, & J Sun; in preparation.
- *  
+ *  The r++SCAN (aka "rppSCAN") and r4SCAN functionals are relatives of r2SCAN. They
+ * are not recommended for general use.
  *
+ *  r++SCAN, r4SCAN - J Furness, A Kaplan, J Ning, J Perdew, & J Sun; in preparation.
  */
 
 namespace SCAN_eps {
@@ -185,7 +200,7 @@ static num SCAN_X_Fx(const num s,
     num yfac = MU * p + wfac + pow2(vfac);
 
     h1x = 1.0 + K1 - K1 / (1.0 + yfac / K1);
-  } else if (IDELFX == 1 or IDELFX == 2) {
+  } else if (IDELFX == 1 || IDELFX == 2) {
     // 2nd order GE corrections for rSCAN interpolation
     for (int i = 1; i < 8; i++) {
       del_f2 += i * IE_PARAMS[i];
diff --git a/src/functionals/SCANc.cpp b/src/functionals/SCANc.cpp
@@ -1,3 +1,17 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
 #include "SCAN_like_eps.hpp"
 #include "constants.hpp"
 #include "functional.hpp"
diff --git a/src/functionals/SCANx.cpp b/src/functionals/SCANx.cpp
@@ -1,3 +1,17 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
 #include "SCAN_like_eps.hpp"
 #include "constants.hpp"
 #include "functional.hpp"
diff --git a/src/functionals/r2SCANc.cpp b/src/functionals/r2SCANc.cpp
@@ -1,3 +1,17 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
 #include "SCAN_like_eps.hpp"
 #include "constants.hpp"
 #include "functional.hpp"
diff --git a/src/functionals/r2SCANx.cpp b/src/functionals/r2SCANx.cpp
@@ -1,3 +1,17 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
 #include "SCAN_like_eps.hpp"
 #include "constants.hpp"
 #include "functional.hpp"
diff --git a/src/functionals/r4SCANc.cpp b/src/functionals/r4SCANc.cpp
@@ -1,3 +1,17 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
 #include "SCAN_like_eps.hpp"
 #include "constants.hpp"
 #include "functional.hpp"
diff --git a/src/functionals/r4SCANx.cpp b/src/functionals/r4SCANx.cpp
@@ -1,3 +1,17 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
 #include "SCAN_like_eps.hpp"
 #include "constants.hpp"
 #include "functional.hpp"
diff --git a/src/functionals/rSCANc.cpp b/src/functionals/rSCANc.cpp
@@ -1,3 +1,17 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
 #include "SCAN_like_eps.hpp"
 #include "constants.hpp"
 #include "functional.hpp"
diff --git a/src/functionals/rSCANx.cpp b/src/functionals/rSCANx.cpp
@@ -1,3 +1,17 @@
+/*
+ * XCFun, an arbitrary order exchange-correlation library
+ * Copyright (C) 2020 Ulf Ekström and contributors.
+ *
+ * This file is part of XCFun.
+ *
+ * This Source Code Form is subject to the terms of the Mozilla Public
+ * License, v. 2.0. If a copy of the MPL was not distributed with this
+ * file, You can obtain one at http://mozilla.org/MPL/2.0/.
+ *
+ * For information on the complete list of contributors to the
+ * XCFun library, see: <https://xcfun.readthedocs.io/>
+ */
+
 #include "SCAN_like_eps.hpp"
 #include "constants.hpp"
 #include "functional.hpp"
diff --git a/src/functionals/rppSCANc.cpp b/src/functionals/rppSCANc.cpp
diff --git a/src/functionals/rppSCANx.cpp b/src/functionals/rppSCANx.cpp
diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt

Original file line number	Diff line number	Diff line change
`@@ -1,4 +1,4 @@`
`1`		`-cmake_minimum_required(VERSION 3.11)`
	`1`	`+cmake_minimum_required(VERSION 3.14)`
`2`	`2`
`3`	`3`	`project(CXX_host LANGUAGES CXX)`
`4`	`4`