cmake tweaks to help with Windows and Conda packaging (#16)

* simpler * add lic * upstream libefp * release qcel * suppress qcel detection * new upstream * usual pb11 module * revert * flex cmakeconfig * add path * printing * heal * upstream checking * unwind
loriab · Feb 17, 2023 · 48f063f · 48f063f
1 parent f8d934f
commit 48f063f
Show file tree

Hide file tree

Showing 9 changed files with 66 additions and 28 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -1,4 +1,8 @@
 cmake_minimum_required(VERSION 3.8 FATAL_ERROR)  # 3.3: EP_add(DEPENDS interfacelib
+if (CMAKE_VERSION VERSION_GREATER_EQUAL "3.24.0")
+    # Avoid warning about DOWNLOAD_EXTRACT_TIMESTAMP in CMake 3.24:
+    cmake_policy(SET CMP0135 NEW)
+endif()
 # project_VERSION* variables undefined, handled in primary EP
 
 project(pylibefp
@@ -43,6 +47,8 @@ option_with_default(CMAKE_INSTALL_LIBDIR "Directory to which libraries installed
 option_with_default(PYMOD_INSTALL_LIBDIR "Location within CMAKE_INSTALL_LIBDIR to which python modules are installed" /)
 option_with_default(ENABLE_GENERIC "Enables mostly static linking of system libraries for shared library" OFF)
 option_with_default(pylibefp_CXX_STANDARD "Specify C++ standard for core pylibefp" 11)
+option_with_default(PYLIBEFP_CMAKECONFIG_INSTALL_DIR "Directory within CMAKE_INSTALL_PREFIX to which CMake configuration files installed" "share/cmake/pylibefp")
+option_with_default(LIBEFP_CMAKECONFIG_INSTALL_DIR "Directory within CMAKE_INSTALL_PREFIX to which CMake configuration files installed" "share/cmake/libefp")
 
 ########################  Process & Validate Options  ##########################
 include(GNUInstallDirs)
@@ -72,9 +78,10 @@ ExternalProject_Add(pylibefp-core
    DEPENDS #lapack_external
            libefp_external
            pybind11_external
-           qcelemental_external
+           #qcelemental_external
    SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/pylibefp
-   CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
+   CMAKE_ARGS -G${CMAKE_GENERATOR}
+              -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
               -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
               -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
               -DCMAKE_C_FLAGS=${CMAKE_C_FLAGS}
@@ -87,7 +94,12 @@ ExternalProject_Add(pylibefp-core
               -DCMAKE_INSTALL_BINDIR=${CMAKE_INSTALL_BINDIR}
               -DCMAKE_INSTALL_DATADIR=${CMAKE_INSTALL_DATADIR}
               -DCMAKE_INSTALL_INCLUDEDIR=${CMAKE_INSTALL_INCLUDEDIR}
+              -DPYLIBEFP_CMAKECONFIG_INSTALL_DIR=${PYLIBEFP_CMAKECONFIG_INSTALL_DIR}
               -DPYMOD_INSTALL_LIBDIR=${PYMOD_INSTALL_LIBDIR}
+              -DCMAKE_OSX_DEPLOYMENT_TARGET=${CMAKE_OSX_DEPLOYMENT_TARGET}
+              -DCMAKE_OSX_SYSROOT=${CMAKE_OSX_SYSROOT}
+              -DBUILD_SHARED_LIBS=${BUILD_SHARED_LIBS}
+              -DCMAKE_WINDOWS_EXPORT_ALL_SYMBOLS=${CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS}
               -DPYTHON_EXECUTABLE=${PYTHON_EXECUTABLE}
               -DPYTHON_INCLUDE_DIR=${PYTHON_INCLUDE_DIR}
               -DPYTHON_LIBRARY=${PYTHON_LIBRARY}

diff --git a/LICENSE b/LICENSE
@@ -1,6 +1,6 @@
 BSD 3-Clause License
 
-Copyright (c) 2017, Lori A. Burns
+Copyright (c) 2017-2023, Lori A. Burns
 All rights reserved.
 
 Redistribution and use in source and binary forms, with or without

diff --git a/LICENSE_libefp b/LICENSE_libefp
@@ -0,0 +1,23 @@
+Copyright (c) 2012-2017 Ilya Kaliman
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions
+are met:
+
+1. Redistributions of source code must retain the above copyright
+   notice, this list of conditions and the following disclaimer.
+2. Redistributions in binary form must reproduce the above copyright
+   notice, this list of conditions and the following disclaimer in the
+   documentation and/or other materials provided with the distribution.
+
+THIS SOFTWARE IS PROVIDED BY THE AUTHOR AND CONTRIBUTORS "AS IS" AND
+ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
+ARE DISCLAIMED. IN NO EVENT SHALL AUTHOR OR CONTRIBUTORS BE LIABLE
+FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS
+OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION)
+HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT
+LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY
+OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF
+SUCH DAMAGE.
diff --git a/README.md b/README.md
@@ -9,4 +9,4 @@
 | **Foundation** | [![license](https://img.shields.io/github/license/loriab/pylibefp.svg)](https://opensource.org/licenses/BSD-3-Clause) [![platforms](https://img.shields.io/conda/pn/psi4/pylibefp.svg)](https://anaconda.org/psi4/pylibefp) [![python](https://img.shields.io/badge/python-3.6+-blue.svg)](http://python3statement.org/) |
 | **Installation** | [![Conda](https://img.shields.io/conda/v/psi4/pylibefp.svg)](https://anaconda.org/psi4/pylibefp) [![Anaconda-Server Badge](https://anaconda.org/psi4/pylibefp/badges/latest_release_relative_date.svg)](https://anaconda.org/psi4/pylibefp) |
 
-python wrapper to I. Kaliman's [libefp](https://libefp.github.io/) for effective fragment potentials
+python wrapper to I. Kaliman and L. Slipchenko's [libefp](https://libefp2.github.io/) for effective fragment potentials
diff --git a/doc/source/conf.py.in b/doc/source/conf.py.in
@@ -30,7 +30,7 @@ import sys, os
 # If extensions (or modules to document with autodoc) are in another directory,
 # add these directories to sys.path here. If the directory is relative to the
 # documentation root, use os.path.abspath to make it absolute, like shown here.
-sys.path.insert(0, os.path.abspath('@PROJECT_BINARY_DIR@/stage/@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@@PYMOD_INSTALL_LIBDIR@'))
+sys.path.insert(0, os.path.abspath('@PROJECT_BINARY_DIR@/stage/@CMAKE_INSTALL_LIBDIR@@PYMOD_INSTALL_LIBDIR@'))
 
 # Import Sphinx themes
 import sphinx_psi_theme

diff --git a/external/upstream/CMakeLists.txt b/external/upstream/CMakeLists.txt
@@ -1,6 +1,6 @@
 foreach(dir libefp
             pybind11
-            qcelemental
+            #qcelemental
 )
    add_subdirectory(${dir})
 endforeach()

diff --git a/external/upstream/libefp/CMakeLists.txt b/external/upstream/libefp/CMakeLists.txt
@@ -13,18 +13,23 @@ else()
     message(STATUS "Suitable libefp could not be located, ${Magenta}Building libefp${ColourReset} instead.")
     ExternalProject_Add(libefp_external
         #DEPENDS lapack_external
-        URL https://github.com/ilyak/libefp/archive/15cd7ce.tar.gz  # v1.5.0 + 10 (docs and a cmake lapack patch)
-#        DOWNLOAD_COMMAND ""
-#        SOURCE_DIR "/home/psilocaluser/gits/libefp"
+        #URL https://github.com/libefp2/libefp/archive/15cd7ce.tar.gz  # v1.5.0 + 10 (docs and a cmake lapack patch) (longstanding; present on master branch in both GH:ilyak/libefp and GH:libefp2/libefp)
+        URL https://github.com/loriab/libefp/archive/14f8594.tar.gz  # v1.5.0 + 13 (above plus some cmake patches for windows) (head of patched_v150 branch only at GH:loriab/libefp)
+        URL_HASH SHA256=26026fc3f9bae4715fe06113a53908f3602127398bb219fce4e8b3750f2a05e0
         UPDATE_COMMAND ""
-        CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
+        CMAKE_ARGS -G${CMAKE_GENERATOR}
+                   -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
                    -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
                    -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
                    -DCMAKE_INSTALL_LIBDIR=${CMAKE_INSTALL_LIBDIR}
                    -DCMAKE_INSTALL_BINDIR=${CMAKE_INSTALL_BINDIR}
                    -DCMAKE_INSTALL_DATADIR=${CMAKE_INSTALL_DATADIR}
                    -DCMAKE_INSTALL_INCLUDEDIR=${CMAKE_INSTALL_INCLUDEDIR}
+                   -DLIBEFP_CMAKECONFIG_INSTALL_DIR=${LIBEFP_CMAKECONFIG_INSTALL_DIR}
+                   -DCMAKE_OSX_DEPLOYMENT_TARGET=${CMAKE_OSX_DEPLOYMENT_TARGET}
+                   -DCMAKE_OSX_SYSROOT=${CMAKE_OSX_SYSROOT}
                    -DBUILD_SHARED_LIBS=${BUILD_SHARED_LIBS}
+                   -DCMAKE_WINDOWS_EXPORT_ALL_SYMBOLS=${CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS}
                    -DENABLE_OPENMP=${ENABLE_OPENMP}
                    -DENABLE_XHOST=${ENABLE_XHOST}
                    -DBUILD_FPIC=${BUILD_FPIC}
@@ -38,5 +43,5 @@ else()
                    #-DTargetLAPACK_DIR=${STAGED_INSTALL_PREFIX}/share/cmake/TargetLAPACK
         CMAKE_CACHE_ARGS -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS})
 
-    set(libefp_DIR ${STAGED_INSTALL_PREFIX}/share/cmake/libefp CACHE PATH "path to internally built libefpConfig.cmake" FORCE)
+    set(libefp_DIR ${STAGED_INSTALL_PREFIX}/${LIBEFP_CMAKECONFIG_INSTALL_DIR} CACHE PATH "path to internally built libefpConfig.cmake" FORCE)
 endif()
diff --git a/pylibefp/CMakeLists.txt b/pylibefp/CMakeLists.txt
@@ -7,8 +7,6 @@ list(APPEND CMAKE_MODULE_PATH ${PYLIBEFP_ROOT}/cmake)
 include(GNUInstallDirs)
 include(CMakePackageConfigHelpers)
 include(custom_color_messages)
-# GNUInstallDirs "DATADIR" wrong here; CMake search path wants "share".
-set(CMAKECONFIG_INSTALL_DIR "share/cmake/pylibefp")
 
 # <<<  Marshal Dependencies & Add-ons  >>>
 
@@ -19,8 +17,7 @@ set(CMAKECONFIG_INSTALL_DIR "share/cmake/pylibefp")
 #message(STATUS "${Cyan}Using LAPACK${_isMKL}${ColourReset}: ${_ill0};...")
 
 #  <<  Pybind11 & Python  >>
-set(PYBIND11_CPP_STANDARD "-std=c++${CMAKE_CXX_STANDARD}")
-find_package(pybind11 2.3.0 CONFIG REQUIRED)
+find_package(pybind11 2.6.2 CONFIG REQUIRED)
 message(STATUS "${Cyan}Using pybind11${ColourReset}: ${pybind11_INCLUDE_DIR} (version ${pybind11_VERSION} for Py${PYTHON_VERSION_STRING} and ${PYBIND11_CPP_STANDARD})")
 message(STATUS "${Cyan}Using Python ${PYTHON_VERSION_MAJOR}.${PYTHON_VERSION_MINOR}${ColourReset}: ${PYTHON_EXECUTABLE}")
 
@@ -34,10 +31,9 @@ message(STATUS "${Cyan}Using libefp${ColourReset}: ${_loc} (version ${libefp_VER
 
 # <<<  Build  >>>
 
-pybind11_add_module(core NO_EXTRAS core.cc)
+pybind11_add_module(core MODULE core.cc)
 target_link_libraries(core PRIVATE libefp::efp)
 target_link_libraries(core PRIVATE ${LIBC_INTERJECT})
-target_link_libraries(core PUBLIC pybind11::module)
 target_link_libraries(core PRIVATE Threads::Threads)
 
 set(PN pylibefp)
@@ -46,7 +42,7 @@ install(TARGETS core
         LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/pylibefp)
 install(EXPORT "${PN}Targets"
         NAMESPACE "${PN}::"
-        DESTINATION ${CMAKECONFIG_INSTALL_DIR})
+        DESTINATION ${PYLIBEFP_CMAKECONFIG_INSTALL_DIR})
 
 set_target_properties(core PROPERTIES PREFIX "${PYTHON_MODULE_PREFIX}"  # for python module
                            OUTPUT_NAME core
@@ -55,23 +51,24 @@ set_target_properties(core PROPERTIES PREFIX "${PYTHON_MODULE_PREFIX}"  # for py
                            INSTALL_RPATH "${psi4_RPATH}"
                            BUILD_WITH_INSTALL_RPATH ON)
 
+
 # <<<  Version  >>>
 
 add_custom_target(update_version ALL
                   COMMAND ${PYTHON_EXECUTABLE} versioner.py --metaout ${CMAKE_CURRENT_BINARY_DIR}/metadata.py
                                                             --cmakeout ${CMAKE_CURRENT_BINARY_DIR}/metadata.cmake
-                  COMMAND ${CMAKE_COMMAND} -DWTO="${CMAKE_CURRENT_BINARY_DIR}/${CMAKECONFIG_INSTALL_DIR}"
+                  COMMAND ${CMAKE_COMMAND} -DWTO="${CMAKE_CURRENT_BINARY_DIR}/${PYLIBEFP_CMAKECONFIG_INSTALL_DIR}"
                                            -DPN="pylibefp"
                                            -P ${CMAKE_CURRENT_BINARY_DIR}/metadata.cmake
                   WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
                   COMMENT "Generating version info")
 install(FILES ${CMAKE_CURRENT_BINARY_DIR}/metadata.py
-        DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/pylibefp)
+        DESTINATION ${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/pylibefp)
 
 # <<<  Install  >>>
 
 install(FILES __init__.py extras.py exceptions.py psiutil.py
-        DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/pylibefp)
+        DESTINATION ${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/pylibefp)
 
 install(FILES ../tests/addons.py
               ../tests/conftest.py
@@ -83,19 +80,19 @@ install(FILES ../tests/addons.py
               ../tests/test_scf.py
               ../tests/test_psi.py
               ../tests/test_libefp.py
-        DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/pylibefp/tests/)
+        DESTINATION ${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/pylibefp/tests/)
 
 configure_file(wrapper.py wrapper.py @ONLY)
 install(FILES ${CMAKE_BINARY_DIR}/wrapper.py
-        DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/pylibefp)
+        DESTINATION ${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/pylibefp)
 
 # <<<  Export Config  >>>
 
 configure_package_config_file(
         ${PN}Config.cmake.in
-        ${CMAKE_CURRENT_BINARY_DIR}/${CMAKECONFIG_INSTALL_DIR}/${PN}Config.cmake
-        INSTALL_DESTINATION ${CMAKECONFIG_INSTALL_DIR})
-install(FILES ${CMAKE_CURRENT_BINARY_DIR}/${CMAKECONFIG_INSTALL_DIR}/${PN}Config.cmake
-              ${CMAKE_CURRENT_BINARY_DIR}/${CMAKECONFIG_INSTALL_DIR}/${PN}ConfigVersion.cmake
-        DESTINATION ${CMAKECONFIG_INSTALL_DIR})
+        ${CMAKE_CURRENT_BINARY_DIR}/${PYLIBEFP_CMAKECONFIG_INSTALL_DIR}/${PN}Config.cmake
+        INSTALL_DESTINATION ${PYLIBEFP_CMAKECONFIG_INSTALL_DIR})
+install(FILES ${CMAKE_CURRENT_BINARY_DIR}/${PYLIBEFP_CMAKECONFIG_INSTALL_DIR}/${PN}Config.cmake
+              ${CMAKE_CURRENT_BINARY_DIR}/${PYLIBEFP_CMAKECONFIG_INSTALL_DIR}/${PN}ConfigVersion.cmake
+        DESTINATION ${PYLIBEFP_CMAKECONFIG_INSTALL_DIR})
 
diff --git a/pylibefp/wrapper.py b/pylibefp/wrapper.py
@@ -131,6 +131,7 @@ def add_potential(efpobj, potential, fragpath='LIBRARY', duplicates_ok=False):
         if pth == 'LIBRARY':
             paths.append('@libefp_FRAGLIB_DIRS@')
             paths.append('/opt/anaconda1anaconda2anaconda3/share/libefp/fraglib')
+            paths.append('/opt/anaconda1anaconda2anaconda3/Library/share/libefp/fraglib')
         else:
             paths.append(os.path.expandvars(os.path.expanduser(pth)))
     paths = os.pathsep.join(paths)