From e7fe9432b859fd05be431658fa3887fdfd47b03f Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Sun, 11 Nov 2018 15:46:38 -0500
Subject: [PATCH 01/14] cmake1

---
 CMakeLists.txt       | 17 ++++++++++++-----
 cmake/FindFFTW.cmake |  2 ++
 src/CMakeLists.txt   |  2 +-
 3 files changed, 15 insertions(+), 6 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 20aac38..5744310 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,4 +1,5 @@
-cmake_minimum_required(VERSION 3.3 FATAL_ERROR)
+cmake_minimum_required(VERSION 3.12 FATAL_ERROR)
+cmake_policy(SET CMP0074 NEW)
 
 ################  Options: Overview and Not Otherwise Mentioned  ###############
 #
@@ -137,14 +138,20 @@ endif()
 set(EXTERNAL_LIBRARIES ${FFTW_LIBRARIES} ${cpplib})
 
 # Documentation
-find_package(Doxygen)
-find_package(Sphinx)
-find_package(Latex)
-if(DOXYGEN_EXECUTABLE)
+if (BUILD_SPHINX)
+    find_package(Sphinx)
+    find_package(Latex)
+endif()
+if (BUILD_DOXYGEN)
+    find_package(Doxygen)
+    if (NOT DOXYGEN_FOUND)
+        message (FATAL_ERROR "Doxygen is needed to build the documentation. Please install it correctly.")
+    endif()
     if(SPHINX_EXECUTABLE)
         add_subdirectory(docs)
     endif()
 endif()
+
 add_subdirectory(src)
 
 
diff --git a/cmake/FindFFTW.cmake b/cmake/FindFFTW.cmake
index 4340c86..ce1ed0f 100644
--- a/cmake/FindFFTW.cmake
+++ b/cmake/FindFFTW.cmake
@@ -16,6 +16,8 @@
 #   FFTW_INCLUDE_DIR        ... fftw include directory
 #
 
+cmake_policy(SET CMP0074 NEW)
+
 #If environment variable FFTWDIR is specified, it has same effect as FFTW_ROOT
 if( NOT FFTW_ROOT AND EXISTS "$ENV{FFTW_ROOT}")
   set( FFTW_ROOT $ENV{FFTW_ROOT} )
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index 1bc8632..1a7a435 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -3,7 +3,7 @@ set(sources_list
         )
 
 include_directories(${FFTW_INCLUDES})
-add_library(helpmestatic STATIC ${sources_list})
+add_library(helpmestatic ${sources_list})
 target_link_libraries(helpmestatic ${FFTW_LIBRARIES})
 
 if(Fortran_ENABLED AND CMAKE_Fortran_COMPILER_ID MATCHES Intel)

From ffb05d067e10c8283f3f8567952bfa28cba094a2 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Sun, 11 Nov 2018 16:24:52 -0500
Subject: [PATCH 02/14] cmake2

---
 python/setup.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/python/setup.py b/python/setup.py
index e506f27..7b89dec 100644
--- a/python/setup.py
+++ b/python/setup.py
@@ -182,4 +182,5 @@
         'Bug Reports': 'https://github.com/andysim/helpme/issues',
         'Source': 'https://github.com/andysim/helpme/',
     },
+    zip_safe=False,
 )

From 5a7570d08a5a15237c7a819b272d60509f20c42d Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Mon, 12 Nov 2018 01:54:15 -0500
Subject: [PATCH 03/14] cmake3

---
 CMakeLists.txt        | 23 +++++++++++++++++------
 python/CMakeLists.txt | 32 +++++++++++++++++---------------
 python/__init__.py    | 11 +++++++++++
 src/CMakeLists.txt    | 18 ++++++++++++------
 test/CMakeLists.txt   | 12 ++++++++----
 test/fullexample.py   |  2 +-
 6 files changed, 66 insertions(+), 32 deletions(-)
 create mode 100644 python/__init__.py

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 5744310..f0fa6f7 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -67,6 +67,15 @@ option_with_flags(ENABLE_TSAN "Enables thread sanitizer" OFF
                   "-fsanitize=thread" "-fno-omit-frame-pointer -pie")
 option_with_flags(ENABLE_UBSAN "Enables undefined behavior sanitizer" OFF
                   "-fsanitize=undefined" "-fno-omit-frame-pointer")
+option_with_default(CMAKE_BUILD_TYPE "Build type (Release or Debug)" Release)
+option_with_flags(ENABLE_XHOST "Enables processor-specific optimization" ON
+                  "-xHost" "-march=native")
+option_with_default(BUILD_FPIC "Libraries will be compiled with position independent code" ON)
+option_with_print(BUILD_SHARED_LIBS "Build final library as shared, not static" ON)
+option_with_default(CMAKE_INSTALL_LIBDIR "Directory to which libraries installed" lib)
+option_with_default(PYMOD_INSTALL_LIBDIR "Location within CMAKE_INSTALL_LIBDIR to which python modules are installed
+                                          Must start with: / . Used to imitate python install: /python3.6/site-packages ." /)
+option_with_print(INSTALL_PYMOD "Additionally installs as independent python module in PYMOD_INSTALL_LIBDIR" OFF)
 
 set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG} -O0")
 set(CMAKE_C_FLAGS_DEBUG "${CMAKE_C_FLAGS_DEBUG} -O0")
@@ -119,13 +128,15 @@ else()
     endif()
 endif()
 
+include(GNUInstallDirs)
 # Find Python
-set(Python_ADDITIONAL_VERSIONS 3.7 3.6 3.5)
-find_package(PythonLibsNew 2.7 REQUIRED)
-message(STATUS "${Cyan}Found Python ${PYTHON_VERSION_MAJOR}.${PYTHON_VERSION_MINOR}${ColourReset}: ${PYTHON_EXECUTABLE} (found version ${PYTHON_VERSION_STRING})")
-set(Python_ENABLED ON) # For now, we just always assume this is on
-add_subdirectory(external/pybind11)
-add_subdirectory(python)
+if(${INSTALL_PYMOD})
+    set(Python_ADDITIONAL_VERSIONS 3.7 3.6 3.5)
+    find_package(PythonLibsNew 2.7 REQUIRED)
+    message(STATUS "${Cyan}Found Python ${PYTHON_VERSION_MAJOR}.${PYTHON_VERSION_MINOR}${ColourReset}: ${PYTHON_EXECUTABLE} (found version ${PYTHON_VERSION_STRING})")
+    add_subdirectory(external/pybind11)
+    add_subdirectory(python)
+endif()
 
 # Handle different C++ libraries
 if(CMAKE_CXX_COMPILER_ID MATCHES "AppleClang")
diff --git a/python/CMakeLists.txt b/python/CMakeLists.txt
index 3032dac..50f7c07 100644
--- a/python/CMakeLists.txt
+++ b/python/CMakeLists.txt
@@ -3,25 +3,27 @@ add_custom_target(update_version ALL
                   WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
                   COMMENT "Generating version info")
 
-add_custom_target(PythonTest
-    COMMAND ${PYTHON_EXECUTABLE} setup.py test
-    WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
-    DEPENDS helpmelib
-    COMMENT "Testing Python module"
-)
-add_custom_target(PythonInstall
-    COMMAND ${PYTHON_EXECUTABLE} setup.py install
-    WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
-    DEPENDS PythonTest
-    COMMENT "Installing Python module"
-)
+#add_custom_target(PythonTest
+#    COMMAND ${PYTHON_EXECUTABLE} setup.py test
+#    WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
+#    DEPENDS helpmelib
+#    COMMENT "Testing Python module"
+#)
+#add_custom_target(PythonInstall
+#    COMMAND ${PYTHON_EXECUTABLE} setup.py install
+#    WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
+#    DEPENDS PythonTest
+#    COMMENT "Installing Python module"
+#)
 
 include_directories(../src)
 include_directories(${FFTW_INCLUDES})
 link_libraries(${FFTW_LIBRARIES})
 pybind11_add_module(helpmelib pywrappers.cc)
 
-configure_file(setup.py . COPYONLY)
-configure_file(../LICENSE . COPYONLY)
-configure_file(Manifest.in . COPYONLY)
 configure_file(../test/fullexample.py ./tests/TestSerial.py COPYONLY)
+
+install(FILES $<TARGET_FILE:helpmelib>
+              __init__.py
+              ${CMAKE_CURRENT_BINARY_DIR}/metadata.py
+        DESTINATION ${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/helpme)
diff --git a/python/__init__.py b/python/__init__.py
new file mode 100644
index 0000000..821fa21
--- /dev/null
+++ b/python/__init__.py
@@ -0,0 +1,11 @@
+// BEGINLICENSE
+//
+// This file is part of helPME, which is distributed under the BSD 3-clause license,
+// as described in the LICENSE file in the top level directory of this project.
+//
+// Author: Andrew C. Simmonett
+//
+// ENDLICENSE
+
+from .helpmelib import *
+from .metadata import __version__, version_formatter
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index 1a7a435..a8cd29b 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -12,12 +12,18 @@ if(Fortran_ENABLED AND CMAKE_Fortran_COMPILER_ID MATCHES Intel)
     target_compile_definitions(helpmestatic PRIVATE -DINTEL_Fortran_ENABLED)
 endif()
 
-set_target_properties(helpmestatic PROPERTIES OUTPUT_NAME helpme EXPORT_NAME helpme)
+set_target_properties(helpmestatic PROPERTIES OUTPUT_NAME helpme
+                                              EXPORT_NAME helpme)
 
-# Make sure headers are installed
-install(DIRECTORY . DESTINATION include FILES_MATCHING PATTERN "*.h")
+set(PN ${PROJECT_NAME})
+
+install(DIRECTORY .
+        DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/${PN}
+        FILES_MATCHING PATTERN "*.h")
 
 install(TARGETS helpmestatic
-        RUNTIME DESTINATION bin
-        LIBRARY DESTINATION lib
-        ARCHIVE DESTINATION lib)
+        EXPORT "${PN}Targets"
+        RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
+        ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
+        LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
+
diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt
index c755661..120aab6 100644
--- a/test/CMakeLists.txt
+++ b/test/CMakeLists.txt
@@ -114,11 +114,14 @@ if(Fortran_ENABLED)
 endif()
 
 # Add python tests
-if(Python_ENABLED)
+if(${INSTALL_PYMOD})
     add_test(NAME PythonWrappers
-        COMMAND ${PYTHON_EXECUTABLE} setup.py test
-        WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/../python
+             #COMMAND ${PYTHON_EXECUTABLE} setup.py test
+             COMMAND ${PYTHON_EXECUTABLE} -m unittest
+             #WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/../python
     )
+    install(FILES fullexample.py
+            DESTINATION ${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/helpme/tests)
 endif()
 
 # Make sure examples are installed
@@ -126,4 +129,5 @@ set(EXAMPLEFILES fullexample.c fullexample.cpp fullexample.F90 fullexample.py)
 if(HAVE_MPI)
     set(EXAMPLEFILES ${EXAMPLEFILES} fullexample_parallel.c fullexample_parallel.cpp fullexample_parallel.F90)
 endif()
-install(FILES ${EXAMPLEFILES} DESTINATION examples)
+install(FILES ${EXAMPLEFILES}
+        DESTINATION ${CMAKE_INSTALL_DATADIR}/helpme/examples)
diff --git a/test/fullexample.py b/test/fullexample.py
index 48a4ab8..ff0f5bb 100644
--- a/test/fullexample.py
+++ b/test/fullexample.py
@@ -1,6 +1,6 @@
 import unittest
 
-import helpmelib as pme
+import helpme as pme
 import numpy as np
 
 def print_results(label, e, f, v):

From 8bf0ec573a691896eb2e311c6f2a8904f23c3ca3 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Mon, 12 Nov 2018 02:07:59 -0500
Subject: [PATCH 04/14] cmake4

---
 python/__init__.py | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/python/__init__.py b/python/__init__.py
index 821fa21..baa5978 100644
--- a/python/__init__.py
+++ b/python/__init__.py
@@ -1,11 +1,11 @@
-// BEGINLICENSE
-//
-// This file is part of helPME, which is distributed under the BSD 3-clause license,
-// as described in the LICENSE file in the top level directory of this project.
-//
-// Author: Andrew C. Simmonett
-//
-// ENDLICENSE
+# BEGINLICENSE
+#
+# This file is part of helPME, which is distributed under the BSD 3-clause license,
+# as described in the LICENSE file in the top level directory of this project.
+#
+# Author: Andrew C. Simmonett
+#
+# ENDLICENSE
 
 from .helpmelib import *
 from .metadata import __version__, version_formatter

From 511479e1dc2cdd243dbc0caeb7dd00eca2186f8f Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Mon, 12 Nov 2018 11:14:40 -0500
Subject: [PATCH 05/14] cmake5

---
 CMakeLists.txt       | 27 +++++++++------------------
 cmake/FindFFTW.cmake |  4 +++-
 conda/_conda_vers.py | 30 ++++++++++++++++++++++++++++++
 src/CMakeLists.txt   |  1 +
 4 files changed, 43 insertions(+), 19 deletions(-)
 create mode 100644 conda/_conda_vers.py

diff --git a/CMakeLists.txt b/CMakeLists.txt
index f0fa6f7..8b0e800 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,5 +1,4 @@
-cmake_minimum_required(VERSION 3.12 FATAL_ERROR)
-cmake_policy(SET CMP0074 NEW)
+cmake_minimum_required(VERSION 3.11 FATAL_ERROR)
 
 ################  Options: Overview and Not Otherwise Mentioned  ###############
 #
@@ -43,11 +42,12 @@ set (CMAKE_CXX_STANDARD 11)
 # Language bindings options
 #
 include(custom_color_messages)
-option(ENABLE_fortran "Enables the building of Fortran bindings (needs Fortran compiler)" ON)
-if(ENABLE_fortran)
+option(ENABLE_Fortran "Enables the building of Fortran bindings (needs Fortran compiler)" ON)
+if(ENABLE_Fortran)
     enable_language(Fortran)
     set(Fortran_ENABLED ON)
 endif()
+option(INSTALL_PYMOD "Additionally installs as independent python module in PYMOD_INSTALL_LIBDIR" OFF)
 
 #
 # Build options
@@ -75,7 +75,6 @@ option_with_print(BUILD_SHARED_LIBS "Build final library as shared, not static"
 option_with_default(CMAKE_INSTALL_LIBDIR "Directory to which libraries installed" lib)
 option_with_default(PYMOD_INSTALL_LIBDIR "Location within CMAKE_INSTALL_LIBDIR to which python modules are installed
                                           Must start with: / . Used to imitate python install: /python3.6/site-packages ." /)
-option_with_print(INSTALL_PYMOD "Additionally installs as independent python module in PYMOD_INSTALL_LIBDIR" OFF)
 
 set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG} -O0")
 set(CMAKE_C_FLAGS_DEBUG "${CMAKE_C_FLAGS_DEBUG} -O0")
@@ -95,20 +94,12 @@ endif()
 
 # OpenMP
 if(ENABLE_OPENMP)
-    find_package(OpenMP)
-endif()
+    find_package(OpenMP MODULE REQUIRED COMPONENTS CXX)
+
+include(CMakePrintHelpers)
+cmake_print_properties(TARGETS OpenMP::OpenMP_CXX #OpenMP::OpenMP
+                       PROPERTIES INTERFACE_COMPILE_DEFINITIONS INTERFACE_COMPILE_OPTIONS INTERFACE_INCLUDE_DIRS INTERFACE_LINK_LIBRARIES)
 
-if(OPENMP_FOUND)
-    add_definitions(-DHAVE_OPENMP)
-    if(DEFINED CMAKE_C_COMPILER_ID)
-        set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
-    endif()
-    if(DEFINED CMAKE_CXX_COMPILER_ID)
-        set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
-    endif()
-    if(DEFINED CMAKE_Fortran_COMPILER_ID)
-        set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${OpenMP_Fortran_FLAGS}")
-    endif()
 endif()
 
 # MPI
diff --git a/cmake/FindFFTW.cmake b/cmake/FindFFTW.cmake
index ce1ed0f..3780d4f 100644
--- a/cmake/FindFFTW.cmake
+++ b/cmake/FindFFTW.cmake
@@ -16,7 +16,9 @@
 #   FFTW_INCLUDE_DIR        ... fftw include directory
 #
 
-cmake_policy(SET CMP0074 NEW)
+if(POLICY CMP0074)
+    cmake_policy(SET CMP0074 NEW)  # 3.12
+endif()
 
 #If environment variable FFTWDIR is specified, it has same effect as FFTW_ROOT
 if( NOT FFTW_ROOT AND EXISTS "$ENV{FFTW_ROOT}")
diff --git a/conda/_conda_vers.py b/conda/_conda_vers.py
new file mode 100644
index 0000000..8ff280c
--- /dev/null
+++ b/conda/_conda_vers.py
@@ -0,0 +1,30 @@
+# BEGINLICENSE
+#
+# This file is part of helPME, which is distributed under the BSD 3-clause license,
+# as described in the LICENSE file in the top level directory of this project.
+#
+# Author: Andrew C. Simmonett
+#
+# ENDLICENSE
+
+"""Dummy setup.py file solely for the purposes of getting an on-the-fly
+computed version number into the conda recipe.
+
+"""
+import sys
+from distutils.core import setup
+
+def version_func():
+    import subprocess
+
+    command = 'python python/versioner.py --formatonly --format={version}'
+    process = subprocess.Popen(command.split(), shell=False, stdout=subprocess.PIPE)
+    (out, err) = process.communicate()
+    if sys.version_info >= (3, 0):
+        return out.decode('utf-8').strip()
+    else:
+        return out.strip()
+
+setup(
+    version=version_func(),
+)
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index a8cd29b..b89261b 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -5,6 +5,7 @@ set(sources_list
 include_directories(${FFTW_INCLUDES})
 add_library(helpmestatic ${sources_list})
 target_link_libraries(helpmestatic ${FFTW_LIBRARIES})
+target_link_libraries(helpmestatic OpenMP::OpenMP_CXX)
 
 if(Fortran_ENABLED AND CMAKE_Fortran_COMPILER_ID MATCHES Intel)
     #Enable call to for_rtl_init_() which is required if using the

From d78491adc38cac9cc041da2f95d173fe5a5d98b3 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Mon, 12 Nov 2018 14:49:25 -0500
Subject: [PATCH 06/14] cmake6

---
 python/CMakeLists.txt | 4 ++--
 python/__init__.py    | 2 +-
 python/pywrappers.cc  | 8 +-------
 src/CMakeLists.txt    | 3 ++-
 4 files changed, 6 insertions(+), 11 deletions(-)

diff --git a/python/CMakeLists.txt b/python/CMakeLists.txt
index 50f7c07..4cbc12e 100644
--- a/python/CMakeLists.txt
+++ b/python/CMakeLists.txt
@@ -19,11 +19,11 @@ add_custom_target(update_version ALL
 include_directories(../src)
 include_directories(${FFTW_INCLUDES})
 link_libraries(${FFTW_LIBRARIES})
-pybind11_add_module(helpmelib pywrappers.cc)
+pybind11_add_module(helpmecore pywrappers.cc)
 
 configure_file(../test/fullexample.py ./tests/TestSerial.py COPYONLY)
 
-install(FILES $<TARGET_FILE:helpmelib>
+install(FILES $<TARGET_FILE:helpmecore>
               __init__.py
               ${CMAKE_CURRENT_BINARY_DIR}/metadata.py
         DESTINATION ${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/helpme)
diff --git a/python/__init__.py b/python/__init__.py
index baa5978..9140840 100644
--- a/python/__init__.py
+++ b/python/__init__.py
@@ -7,5 +7,5 @@
 #
 # ENDLICENSE
 
-from .helpmelib import *
+from .helpmecore import *
 from .metadata import __version__, version_formatter
diff --git a/python/pywrappers.cc b/python/pywrappers.cc
index 4333523..08edfce 100644
--- a/python/pywrappers.cc
+++ b/python/pywrappers.cc
@@ -64,7 +64,7 @@ void declarePMEInstance(py::module& mod, std::string const& suffix) {
 }
 }  // namespace
 
-PYBIND11_MODULE(helpmelib, m) {
+PYBIND11_MODULE(helpmecore, m) {
     m.doc() = R"pbdoc(
         helpme: an efficient library for particle mesh Ewald
                  ----------
@@ -79,10 +79,4 @@ PYBIND11_MODULE(helpmelib, m) {
 
     declarePMEInstance<double>(m, "D");
     declarePMEInstance<float>(m, "F");
-
-#ifdef VERSION_INFO
-    m.attr("__version__") = py::str(VERSION_INFO);
-#else
-    m.attr("__version__") = py::str("dev");
-#endif
 }
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index b89261b..fb26ff0 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -1,11 +1,12 @@
 set(sources_list
         helpme.cc
+        fftw_wrapper.h
         )
 
 include_directories(${FFTW_INCLUDES})
 add_library(helpmestatic ${sources_list})
 target_link_libraries(helpmestatic ${FFTW_LIBRARIES})
-target_link_libraries(helpmestatic OpenMP::OpenMP_CXX)
+target_link_libraries(helpmestatic PUBLIC OpenMP::OpenMP_CXX)
 
 if(Fortran_ENABLED AND CMAKE_Fortran_COMPILER_ID MATCHES Intel)
     #Enable call to for_rtl_init_() which is required if using the

From b2d52fe23c25fd9ef4d2a12dfc72c36996f27c6d Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Mon, 12 Nov 2018 14:56:14 -0500
Subject: [PATCH 07/14] cmake7

---
 src/CMakeLists.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index fb26ff0..4a34148 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -5,7 +5,7 @@ set(sources_list
 
 include_directories(${FFTW_INCLUDES})
 add_library(helpmestatic ${sources_list})
-target_link_libraries(helpmestatic ${FFTW_LIBRARIES})
+target_link_libraries(helpmestatic PUBLIC ${FFTW_LIBRARIES})
 target_link_libraries(helpmestatic PUBLIC OpenMP::OpenMP_CXX)
 
 if(Fortran_ENABLED AND CMAKE_Fortran_COMPILER_ID MATCHES Intel)

From 87f0e4b1009625b616e8c249c3faad83a0d2b967 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Mon, 12 Nov 2018 17:05:13 -0500
Subject: [PATCH 08/14] cmake8

---
 CMakeLists.txt        | 19 +++++++------------
 cmake/FindFFTW.cmake  | 41 ++++++++++++++++++++++++++++++++---------
 python/CMakeLists.txt |  3 +--
 src/CMakeLists.txt    |  3 +--
 4 files changed, 41 insertions(+), 25 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 8b0e800..b514652 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -82,24 +82,19 @@ set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -O0")
 
 # FFTW
 find_package(FFTW REQUIRED)
-if(HAVE_FFTWF)
-    add_definitions(-DHAVE_FFTWF=1)
+if(TARGET fftw::fftwf)
+    add_compile_definitions($<TARGET_PROPERTY:fftw::fftwf,INTERFACE_COMPILE_DEFINITIONS>)
 endif()
-if(HAVE_FFTWD)
-    add_definitions(-DHAVE_FFTWD=1)
+if(TARGET fftw::fftwd)
+    add_compile_definitions($<TARGET_PROPERTY:fftw::fftwd,INTERFACE_COMPILE_DEFINITIONS>)
 endif()
-if(HAVE_FFTWL)
-    add_definitions(-DHAVE_FFTWL=1)
+if(TARGET fftw::fftwl)
+    add_compile_definitions($<TARGET_PROPERTY:fftw::fftwl,INTERFACE_COMPILE_DEFINITIONS>)
 endif()
 
 # OpenMP
 if(ENABLE_OPENMP)
     find_package(OpenMP MODULE REQUIRED COMPONENTS CXX)
-
-include(CMakePrintHelpers)
-cmake_print_properties(TARGETS OpenMP::OpenMP_CXX #OpenMP::OpenMP
-                       PROPERTIES INTERFACE_COMPILE_DEFINITIONS INTERFACE_COMPILE_OPTIONS INTERFACE_INCLUDE_DIRS INTERFACE_LINK_LIBRARIES)
-
 endif()
 
 # MPI
@@ -137,7 +132,7 @@ else()
 endif()
 
 # The C++ library is linked explicitly because exception handling on macOS appears to be broken otherwise.
-set(EXTERNAL_LIBRARIES ${FFTW_LIBRARIES} ${cpplib})
+set(EXTERNAL_LIBRARIES fftw::fftw ${cpplib})
 
 # Documentation
 if (BUILD_SPHINX)
diff --git a/cmake/FindFFTW.cmake b/cmake/FindFFTW.cmake
index 3780d4f..fd2d492 100644
--- a/cmake/FindFFTW.cmake
+++ b/cmake/FindFFTW.cmake
@@ -16,9 +16,8 @@
 #   FFTW_INCLUDE_DIR        ... fftw include directory
 #
 
-if(POLICY CMP0074)
-    cmake_policy(SET CMP0074 NEW)  # 3.12
-endif()
+cmake_policy(PUSH)
+cmake_policy(SET CMP0074 NEW)  # 3.12
 
 #If environment variable FFTWDIR is specified, it has same effect as FFTW_ROOT
 if( NOT FFTW_ROOT AND EXISTS "$ENV{FFTW_ROOT}")
@@ -113,29 +112,53 @@ set( CMAKE_FIND_LIBRARY_SUFFIXES ${CMAKE_FIND_LIBRARY_SUFFIXES_SAV} )
 
 if(FFTWF_LIB)
     message(STATUS "${Cyan}Found single precision FFTW: ${FFTWF_LIB}${ColourReset}")
-    set(FFTW_LIBRARIES ${FFTW_LIBRARIES} ${FFTWF_LIB})
-    set(HAVE_FFTWF TRUE)
+    add_library(fftw::fftwf INTERFACE IMPORTED)
+    set_property(TARGET fftw::fftwf PROPERTY INTERFACE_LINK_LIBRARIES ${FFTWF_LIB})
+    set_property(TARGET fftw::fftwf PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${FFTW_INCLUDES})
+    set_property(TARGET fftw::fftwf PROPERTY INTERFACE_COMPILE_DEFINITIONS HAVE_FFTWF=1)
 else()
     message(STATUS "${Red}Single precision FFTW not found${ColourReset}")
 endif()
 
 if(FFTW_LIB)
     message(STATUS "${Cyan}Found double precision FFTW: ${FFTW_LIB}${ColourReset}")
-    set(FFTW_LIBRARIES ${FFTW_LIBRARIES} ${FFTW_LIB})
-    set(HAVE_FFTWD TRUE)
+    add_library(fftw::fftwd INTERFACE IMPORTED)
+    set_property(TARGET fftw::fftwd PROPERTY INTERFACE_LINK_LIBRARIES ${FFTW_LIB})
+    set_property(TARGET fftw::fftwd PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${FFTW_INCLUDES})
+    set_property(TARGET fftw::fftwd PROPERTY INTERFACE_COMPILE_DEFINITIONS HAVE_FFTWD=1)
 else()
     message(STATUS "${Red}Double precision FFTW not found${ColourReset}")
 endif()
 
 if(FFTWL_LIB)
     message(STATUS "${Cyan}Found long double precision FFTW: ${FFTWL_LIB}${ColourReset}")
-    set(FFTW_LIBRARIES ${FFTW_LIBRARIES} ${FFTWL_LIB})
-    set(HAVE_FFTWL TRUE)
+    add_library(fftw::fftwl INTERFACE IMPORTED)
+    set_property(TARGET fftw::fftwl PROPERTY INTERFACE_LINK_LIBRARIES ${FFTWL_LIB})
+    set_property(TARGET fftw::fftwl PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${FFTW_INCLUDES})
+    set_property(TARGET fftw::fftwl PROPERTY INTERFACE_COMPILE_DEFINITIONS HAVE_FFTWL=1)
 else()
     message(STATUS "${Red}Long double precision FFTW not found${ColourReset}")
 endif()
 
+# not the official target name and no separate F/D/L targets
+#   looks like this is done properly upstream, just no one distributes the pkg
+#   build from cmake
+add_library(fftw::fftw INTERFACE IMPORTED)
+if(TARGET fftw::fftwd)
+    set_property(TARGET fftw::fftw PROPERTY INTERFACE_LINK_LIBRARIES fftw::fftwd)
+    set(FFTW_LIBRARIES ${FFTW_LIBRARIES} $<TARGET_PROPERTY:fftw::fftwd,INTERFACE_LINK_LIBRARIES>)
+endif()
+if(TARGET fftw::fftwf)
+    set_property(TARGET fftw::fftw PROPERTY INTERFACE_LINK_LIBRARIES fftw::fftwf)
+    set(FFTW_LIBRARIES ${FFTW_LIBRARIES} $<TARGET_PROPERTY:fftw::fftwf,INTERFACE_LINK_LIBRARIES>)
+endif()
+if(TARGET fftw::fftwl)
+    set_property(TARGET fftw::fftw PROPERTY INTERFACE_LINK_LIBRARIES fftw::fftwl)
+    set(FFTW_LIBRARIES ${FFTW_LIBRARIES} $<TARGET_PROPERTY:fftw::fftwl,INTERFACE_LINK_LIBRARIES>)
+endif()
+
 include(FindPackageHandleStandardArgs)
 find_package_handle_standard_args(FFTW DEFAULT_MSG
                                   FFTW_INCLUDES FFTW_LIBRARIES)
 mark_as_advanced(FFTW_INCLUDES FFTW_LIBRARIES FFTW_LIB FFTWF_LIB FFTWL_LIB)
+cmake_policy(POP)
diff --git a/python/CMakeLists.txt b/python/CMakeLists.txt
index 4cbc12e..09534d7 100644
--- a/python/CMakeLists.txt
+++ b/python/CMakeLists.txt
@@ -17,9 +17,8 @@ add_custom_target(update_version ALL
 #)
 
 include_directories(../src)
-include_directories(${FFTW_INCLUDES})
-link_libraries(${FFTW_LIBRARIES})
 pybind11_add_module(helpmecore pywrappers.cc)
+target_link_libraries(helpmecore PRIVATE fftw::fftw)
 
 configure_file(../test/fullexample.py ./tests/TestSerial.py COPYONLY)
 
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index 4a34148..ead71b8 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -1,11 +1,10 @@
 set(sources_list
         helpme.cc
-        fftw_wrapper.h
         )
 
 include_directories(${FFTW_INCLUDES})
 add_library(helpmestatic ${sources_list})
-target_link_libraries(helpmestatic PUBLIC ${FFTW_LIBRARIES})
+target_link_libraries(helpmestatic PUBLIC fftw::fftw)
 target_link_libraries(helpmestatic PUBLIC OpenMP::OpenMP_CXX)
 
 if(Fortran_ENABLED AND CMAKE_Fortran_COMPILER_ID MATCHES Intel)

From 5d161b63709d32548fcdbc6a5da63ffc82ff7f2f Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Tue, 13 Nov 2018 23:54:47 -0500
Subject: [PATCH 09/14] cmake9

---
 CMakeLists.txt              | 13 ++----
 cmake/FindFFTW.cmake        |  6 +--
 cmake/helpmeConfig.cmake.in | 63 +++++++++++++++++++++++++++
 python/CMakeLists.txt       | 49 ++++++++++++++-------
 python/Manifest.in          |  3 --
 python/__init__.py          |  2 +-
 python/pywrappers.cc        |  2 +-
 python/setup.py             |  2 +
 python/versioner.py         | 28 +++++++-----
 src/CMakeLists.txt          | 65 +++++++++++++++++++++------
 test/CMakeLists.txt         | 72 ++++++++----------------------
 test/test_helpme.py         | 87 +++++++++++++++++++++++++++++++++++++
 12 files changed, 282 insertions(+), 110 deletions(-)
 create mode 100644 cmake/helpmeConfig.cmake.in
 delete mode 100644 python/Manifest.in
 create mode 100644 test/test_helpme.py

diff --git a/CMakeLists.txt b/CMakeLists.txt
index b514652..f848859 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -1,5 +1,9 @@
 cmake_minimum_required(VERSION 3.11 FATAL_ERROR)
 
+if(POLICY CMP0074)
+    cmake_policy(SET CMP0074 NEW)  # 3.12
+endif()
+
 ################  Options: Overview and Not Otherwise Mentioned  ###############
 #
 #  <<<  CMake build overview  >>>
@@ -82,15 +86,6 @@ set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -O0")
 
 # FFTW
 find_package(FFTW REQUIRED)
-if(TARGET fftw::fftwf)
-    add_compile_definitions($<TARGET_PROPERTY:fftw::fftwf,INTERFACE_COMPILE_DEFINITIONS>)
-endif()
-if(TARGET fftw::fftwd)
-    add_compile_definitions($<TARGET_PROPERTY:fftw::fftwd,INTERFACE_COMPILE_DEFINITIONS>)
-endif()
-if(TARGET fftw::fftwl)
-    add_compile_definitions($<TARGET_PROPERTY:fftw::fftwl,INTERFACE_COMPILE_DEFINITIONS>)
-endif()
 
 # OpenMP
 if(ENABLE_OPENMP)
diff --git a/cmake/FindFFTW.cmake b/cmake/FindFFTW.cmake
index fd2d492..52d21bb 100644
--- a/cmake/FindFFTW.cmake
+++ b/cmake/FindFFTW.cmake
@@ -145,15 +145,15 @@ endif()
 #   build from cmake
 add_library(fftw::fftw INTERFACE IMPORTED)
 if(TARGET fftw::fftwd)
-    set_property(TARGET fftw::fftw PROPERTY INTERFACE_LINK_LIBRARIES fftw::fftwd)
+    set_property(TARGET fftw::fftw APPEND PROPERTY INTERFACE_LINK_LIBRARIES fftw::fftwd)
     set(FFTW_LIBRARIES ${FFTW_LIBRARIES} $<TARGET_PROPERTY:fftw::fftwd,INTERFACE_LINK_LIBRARIES>)
 endif()
 if(TARGET fftw::fftwf)
-    set_property(TARGET fftw::fftw PROPERTY INTERFACE_LINK_LIBRARIES fftw::fftwf)
+    set_property(TARGET fftw::fftw APPEND PROPERTY INTERFACE_LINK_LIBRARIES fftw::fftwf)
     set(FFTW_LIBRARIES ${FFTW_LIBRARIES} $<TARGET_PROPERTY:fftw::fftwf,INTERFACE_LINK_LIBRARIES>)
 endif()
 if(TARGET fftw::fftwl)
-    set_property(TARGET fftw::fftw PROPERTY INTERFACE_LINK_LIBRARIES fftw::fftwl)
+    set_property(TARGET fftw::fftw APPEND PROPERTY INTERFACE_LINK_LIBRARIES fftw::fftwl)
     set(FFTW_LIBRARIES ${FFTW_LIBRARIES} $<TARGET_PROPERTY:fftw::fftwl,INTERFACE_LINK_LIBRARIES>)
 endif()
 
diff --git a/cmake/helpmeConfig.cmake.in b/cmake/helpmeConfig.cmake.in
new file mode 100644
index 0000000..19e5eda
--- /dev/null
+++ b/cmake/helpmeConfig.cmake.in
@@ -0,0 +1,63 @@
+# helpmeConfig.cmake
+# ------------------
+#
+# helPME cmake module.
+# This module sets the following variables in your project::
+#
+#   helpme_FOUND - true if helPME and all required components found on the system
+#   helpme_VERSION - helPME version in format Major.Minor.Release
+#   helpme_PYMOD - path to helPME python modules
+#
+#
+# Available components::
+#
+#   Python - Python module installed, so helpme::python is available.
+#
+#
+# Exported targets::
+#
+# If helPME is found, this module defines the following :prop_tgt:`IMPORTED`
+## target. Target is always shared _or_ static, so, for both, use separate, not
+## overlapping, installations. ::
+#
+#   helpme::pymod - the main Python module library.
+#   helpme::helpme - the main helPME C++ library with FFTW attached.
+#   helpme::intf_C - interface target for C linkage with main helpme library attached.
+#   helpme::intf_CXX -
+#   helpme::intf_Fortran
+#
+#
+# Suggested usage::
+#
+#   find_package(helpme)
+#   find_package(helpme 0.1 EXACT CONFIG REQUIRED COMPONENTS Python)
+#
+#
+# The following variables can be set to guide the search for this package::
+#
+#   helpme_DIR - CMake variable, set to directory containing this Config file
+#   CMAKE_PREFIX_PATH - CMake variable, set to root directory of this package
+##   PATH - environment variable, set to bin directory of this package
+#   CMAKE_DISABLE_FIND_PACKAGE_helpme - CMake variable, disables
+#     find_package(helpm3) when not REQUIRED, perhaps to force internal build
+
+@PACKAGE_INIT@
+
+set(PN helpme)
+
+set(${PN}_PYMOD "${PACKAGE_PREFIX_DIR}/@CMAKE_INSTALL_LIBDIR@@PYMOD_INSTALL_LIBDIR@")
+
+if(@INSTALL_PYMOD@)
+    set(${PN}_Python_FOUND 1)
+endif()
+
+check_required_components(${PN})
+
+#-----------------------------------------------------------------------------
+# Don't include targets if this file is being picked up by another
+# project which has already built this as a subproject
+#-----------------------------------------------------------------------------
+if(NOT TARGET ${PN}::helpme)
+    include("${CMAKE_CURRENT_LIST_DIR}/${PN}Targets.cmake")
+endif()
+
diff --git a/python/CMakeLists.txt b/python/CMakeLists.txt
index 09534d7..23a7ba6 100644
--- a/python/CMakeLists.txt
+++ b/python/CMakeLists.txt
@@ -1,28 +1,47 @@
+include(GNUInstallDirs)
+include(CMakePackageConfigHelpers)
+# GNUInstallDirs "DATADIR" wrong here; CMake search path wants "share".
+set(CMAKECONFIG_INSTALL_DIR "share/cmake/helpme")
+
 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}"
+                                           -DPN="helpme"
+                                           -P ${CMAKE_CURRENT_BINARY_DIR}/metadata.cmake
                   WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}
                   COMMENT "Generating version info")
 
-#add_custom_target(PythonTest
-#    COMMAND ${PYTHON_EXECUTABLE} setup.py test
-#    WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
-#    DEPENDS helpmelib
-#    COMMENT "Testing Python module"
-#)
-#add_custom_target(PythonInstall
-#    COMMAND ${PYTHON_EXECUTABLE} setup.py install
-#    WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
-#    DEPENDS PythonTest
-#    COMMENT "Installing Python module"
-#)
+# <<<  Build  >>>
 
 include_directories(../src)
-pybind11_add_module(helpmecore pywrappers.cc)
-target_link_libraries(helpmecore PRIVATE fftw::fftw)
+pybind11_add_module(pymod pywrappers.cc)
+target_link_libraries(pymod PRIVATE fftw::fftw)
 
 configure_file(../test/fullexample.py ./tests/TestSerial.py COPYONLY)
 
-install(FILES $<TARGET_FILE:helpmecore>
+set(PN helpme)
+install(TARGETS pymod
+        EXPORT "${PN}Targets"
+        LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/helpme)
+install(EXPORT "${PN}Targets"
+        NAMESPACE "${PN}::"
+        DESTINATION ${CMAKECONFIG_INSTALL_DIR})
+
+# <<<  Install  >>>
+
+install(FILES #$<TARGET_FILE:pymod>
               __init__.py
               ${CMAKE_CURRENT_BINARY_DIR}/metadata.py
+              ${CMAKE_CURRENT_SOURCE_DIR}/../LICENSE
         DESTINATION ${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/helpme)
+
+# <<<  Export Config  >>>
+
+configure_package_config_file(
+        ${CMAKE_CURRENT_SOURCE_DIR}/../cmake/${PN}Config.cmake.in
+        ${CMAKE_CURRENT_BINARY_DIR}/${PN}Config.cmake
+        INSTALL_DESTINATION ${CMAKECONFIG_INSTALL_DIR})
+install(FILES ${CMAKE_CURRENT_BINARY_DIR}/${PN}Config.cmake
+              ${CMAKE_CURRENT_BINARY_DIR}/${PN}ConfigVersion.cmake
+        DESTINATION ${CMAKECONFIG_INSTALL_DIR})
diff --git a/python/Manifest.in b/python/Manifest.in
deleted file mode 100644
index 1825e86..0000000
--- a/python/Manifest.in
+++ /dev/null
@@ -1,3 +0,0 @@
-include LICENSE
-
-include helpmelib*
diff --git a/python/__init__.py b/python/__init__.py
index 9140840..34df61d 100644
--- a/python/__init__.py
+++ b/python/__init__.py
@@ -7,5 +7,5 @@
 #
 # ENDLICENSE
 
-from .helpmecore import *
+from .pymod import *
 from .metadata import __version__, version_formatter
diff --git a/python/pywrappers.cc b/python/pywrappers.cc
index 08edfce..ed47591 100644
--- a/python/pywrappers.cc
+++ b/python/pywrappers.cc
@@ -64,7 +64,7 @@ void declarePMEInstance(py::module& mod, std::string const& suffix) {
 }
 }  // namespace
 
-PYBIND11_MODULE(helpmecore, m) {
+PYBIND11_MODULE(pymod, m) {
     m.doc() = R"pbdoc(
         helpme: an efficient library for particle mesh Ewald
                  ----------
diff --git a/python/setup.py b/python/setup.py
index 7b89dec..612c7ec 100644
--- a/python/setup.py
+++ b/python/setup.py
@@ -4,6 +4,8 @@
 https://github.com/pypa/sampleproject
 """
 
+# LAB: note this file is not presently used
+
 # Always prefer setuptools over distutils
 from setuptools import setup, find_packages
 # To use a consistent encoding
diff --git a/python/versioner.py b/python/versioner.py
index c090384..13d7301 100755
--- a/python/versioner.py
+++ b/python/versioner.py
@@ -9,7 +9,7 @@
 #
 # Psi4: an open-source quantum chemistry software package
 #
-# Copyright (c) 2007-2017 The Psi4 Developers.
+# Copyright (c) 2007-2018 The Psi4 Developers.
 #
 # The copyrights for code used from other parties are included in
 # the corresponding files.
@@ -40,16 +40,6 @@
 import subprocess
 
 
-#    with open('../psi4-config.tmp', 'r') as handle:
-#        f = handle.read()
-#    with open('../psi4-config', 'w') as handle:
-#        handle.write(f)
-#        handle.write('    psiver = "%s"\n' % (mmp))
-#        handle.write('    githash = "{%s} %s %s"\n' % (branch, ghash, status))
-#        handle.write('    sys.exit(main(sys.argv))\n\n')
-#    os.chmod('../psi4-config', 0o755)
-
-
 def collect_version_input_from_fallback(meta_file='metadata.py'):
     """From *meta_file*, collect lines matching ``_version_{key} = {value}``
     and return as dictionary.
@@ -297,6 +287,20 @@ def version_formatter(formatstring='{version}'):
         handle.write(main_fn)
 
 
+def write_new_cmake_metafile(versdata, outfile='metadata.out.cmake'):
+    main_fn = """
+include(CMakePackageConfigHelpers)
+
+write_basic_package_version_file(
+        ${{WTO}}/${{PN}}ConfigVersion.cmake
+        VERSION {ver}
+        COMPATIBILITY AnyNewerVersion)
+"""
+
+    with open(os.path.abspath(outfile), 'w') as handle:
+        handle.write(main_fn.format(ver=versdata['__version_cmake']))
+
+
 def version_formatter(versdata, formatstring="""{version}"""):
     """Return version information string with data from *versdata* when
     supplied with *formatstring* suitable for ``formatstring.format()``.
@@ -325,11 +329,13 @@ def version_formatter(versdata, formatstring="""{version}"""):
 
     parser = argparse.ArgumentParser(description='Script to extract Psi4 version from source. Use psi4.version_formatter(fmt_string) after build.')
     parser.add_argument('--metaout', default='metadata.out.py', help='file to which the computed version info written')
+    parser.add_argument('--cmakeout', default='metadata.out.cmake', help='file to which the CMake ConfigVersion generator written')
     parser.add_argument('--format', default='all', help='string like "{version} {githash}" to be filled in and returned')
     parser.add_argument('--formatonly', action='store_true', help='print only the format string, not the detection info')
     args = parser.parse_args()
 
     ans = reconcile_and_compute_version_output(quiet=args.formatonly)
     write_new_metafile(ans, args.metaout)
+    write_new_cmake_metafile(ans, args.cmakeout)
     ans2 = version_formatter(ans, formatstring=args.format)
     print(ans2)
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index ead71b8..1940261 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -1,30 +1,69 @@
-set(sources_list
-        helpme.cc
-        )
+set(PN ${PROJECT_NAME})
+
+set(sources_list helpme.cc)
 
-include_directories(${FFTW_INCLUDES})
-add_library(helpmestatic ${sources_list})
-target_link_libraries(helpmestatic PUBLIC fftw::fftw)
-target_link_libraries(helpmestatic PUBLIC OpenMP::OpenMP_CXX)
+add_library(helpmelib ${sources_list})
+target_link_libraries(helpmelib PUBLIC fftw::fftw)
+target_link_libraries(helpmelib PUBLIC OpenMP::OpenMP_CXX)
+target_include_directories(helpmelib INTERFACE $<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/src>
+                                               $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}/${PN}>)
+set_target_properties(helpmelib PROPERTIES OUTPUT_NAME helpme
+                                           EXPORT_NAME helpme)
 
 if(Fortran_ENABLED AND CMAKE_Fortran_COMPILER_ID MATCHES Intel)
     #Enable call to for_rtl_init_() which is required if using the
     #Intel fortran compiler
-    target_compile_definitions(helpmestatic PRIVATE -DINTEL_Fortran_ENABLED)
+    target_compile_definitions(helpmelib PRIVATE -DINTEL_Fortran_ENABLED)
 endif()
 
-set_target_properties(helpmestatic PROPERTIES OUTPUT_NAME helpme
-                                              EXPORT_NAME helpme)
+set(interface_sources_list
+    cartesiantransform.h
+    fftw_wrapper.h
+    gamma.h
+    gridsize.h
+    helpme.h
+    lapack_wrapper.h
+    matrix.h
+    memory.h
+    mpi_wrapper.h
+    powers.h
+    splines.h
+    string_utils.h
+)
+
+add_custom_target(SingleHeader ALL
+    COMMAND ${PYTHON_EXECUTABLE} inline_headers.py
+    DEPENDS ${interface_sources_list}
+    WORKING_DIRECTORY "${PROJECT_SOURCE_DIR}/tools"
+    COMMENT "Generating single header...")
 
-set(PN ${PROJECT_NAME})
+
+add_library(intf_C INTERFACE)
+target_link_libraries(intf_C INTERFACE helpmelib)
+#set_target_properties(RunCWrapper PROPERTIES LINKER_LANGUAGE CXX)
+
+add_library(intf_CXX INTERFACE)
+target_include_directories(intf_CXX INTERFACE $<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/src>
+                                              $<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/single_include>
+                                              $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}/${PN}>)
+target_link_libraries(intf_CXX INTERFACE fftw::fftw)
+target_link_libraries(intf_CXX INTERFACE OpenMP::OpenMP_CXX)
+
+add_library(intf_Fortran INTERFACE)
+target_sources(intf_Fortran INTERFACE $<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/helpme.F90>
+                                      $<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}/${PN}/helpme.F90>)
+target_link_libraries(intf_Fortran INTERFACE helpmelib ${cpplib})
+#set_target_properties(intf_Fortran PROPERTIES LINKER_LANGUAGE Fortran)
 
 install(DIRECTORY .
         DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/${PN}
         FILES_MATCHING PATTERN "*.h")
+install(FILES ${PROJECT_SOURCE_DIR}/single_include/helpme_standalone.h
+              ${PROJECT_SOURCE_DIR}/src/helpme.F90
+        DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/${PN})
 
-install(TARGETS helpmestatic
+install(TARGETS helpmelib intf_C intf_CXX intf_Fortran
         EXPORT "${PN}Targets"
         RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
         ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
         LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
-
diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt
index 120aab6..189cd34 100644
--- a/test/CMakeLists.txt
+++ b/test/CMakeLists.txt
@@ -1,69 +1,32 @@
 add_subdirectory(unittests)
 
-# Add any new sources here
-set(SOURCES_HELPME
-    cartesiantransform.h
-    fftw_wrapper.h
-    gamma.h
-    gridsize.h
-    helpme.h
-    lapack_wrapper.h
-    matrix.h
-    memory.h
-    mpi_wrapper.h
-    powers.h
-    splines.h
-    string_utils.h
-)
-
-foreach(SOURCE_FILE ${SOURCES_HELPME})
-    list (APPEND HELPME_INPUT_SOURCES "${PROJECT_SOURCE_DIR}/src/${SOURCE_FILE}")
-endforeach()
-
-include_directories(${PROJECT_SOURCE_DIR}/src)
-include_directories(${PROJECT_SOURCE_DIR}/single_include)
-include_directories(${FFTW_INCLUDES})
-
 if(HAVE_MPI)
     link_libraries(${MPI_CXX_LIBRARIES})
 endif()
 
-# Ensure headers are inlined every time a build is triggered
-add_custom_command(
-    OUTPUT StandaloneHeader
-    COMMAND ${PYTHON_EXECUTABLE} inline_headers.py
-    DEPENDS ${HELPME_INPUT_SOURCES}
-    WORKING_DIRECTORY "${PROJECT_SOURCE_DIR}/tools"
-    COMMENT "Generating single header..."
-)
-
-add_custom_target(SingleHeader
-                  DEPENDS StandaloneHeader
-)
-
 # C example
-add_executable (RunCWrapper fullexample.c)
-add_dependencies(RunCWrapper helpmestatic)
-target_link_libraries(RunCWrapper helpmestatic)
-set_target_properties(RunCWrapper PROPERTIES LINKER_LANGUAGE CXX)
+#set_target_properties(RunCWrapper PROPERTIES LINKER_LANGUAGE CXX)
+add_executable(RunCWrapper fullexample.c)
+target_link_libraries(RunCWrapper intf_C)
 add_test(NAME CWrapperTest COMMAND RunCWrapper)
 
 # CXX DHFR benchmark example
 add_executable (DHFRBenchmark dhfr_benchmark.cpp)
-target_link_libraries(DHFRBenchmark ${EXTERNAL_LIBRARIES})
+target_link_libraries(DHFRBenchmark intf_CXX)
 configure_file(data/dhfr_charges.txt . COPYONLY)
 configure_file(data/dhfr_c6s.txt . COPYONLY)
 configure_file(data/dhfr_coords.txt . COPYONLY)
 
 # CXX example
 add_executable (RunCXXWrapper fullexample.cpp)
-target_link_libraries(RunCXXWrapper ${EXTERNAL_LIBRARIES})
+target_link_libraries(RunCXXWrapper intf_CXX)
 add_test(NAME CXXWrapperTest COMMAND RunCXXWrapper)
 
 # CXX example using standalone header file
 add_executable (RunCXXWrapperStandalone fullexample.cpp)
-add_dependencies(RunCXXWrapperStandalone SingleHeader)
-target_link_libraries(RunCXXWrapperStandalone ${EXTERNAL_LIBRARIES})
+target_link_libraries (RunCXXWrapperStandalone intf_CXX)
+#add_dependencies(RunCXXWrapperStandalone SingleHeader)
+#target_link_libraries(RunCXXWrapperStandalone ${EXTERNAL_LIBRARIES})
 target_compile_definitions(RunCXXWrapperStandalone PRIVATE "BUILD_STANDALONE=1")
 add_test(NAME CXXWrapperStandaloneTest COMMAND RunCXXWrapperStandalone)
 
@@ -81,7 +44,7 @@ if(HAVE_MPI)
 
     # C example
     add_executable (RunCMPIWrapper fullexample_parallel.c)
-    target_link_libraries(RunCMPIWrapper helpmestatic)
+    target_link_libraries(RunCMPIWrapper helpmelib)
     set_target_properties(RunCMPIWrapper PROPERTIES LINKER_LANGUAGE CXX)
     add_test(NAME CMPIWrapperTestX
              COMMAND ${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} 2 ${MPIEXEC_PREFLAGS} ./RunCMPIWrapper 2 1 1 ${MPIEXEC_POSTFLAGS})
@@ -95,7 +58,7 @@ if(HAVE_MPI)
         link_libraries(${MPI_Fortran_LIBRARIES})
         add_executable(RunFortranMPIWrapper ${PROJECT_SOURCE_DIR}/src/helpme.F90 fullexample_parallel.F90 )
         set_target_properties(RunFortranMPIWrapper PROPERTIES LINKER_LANGUAGE Fortran)
-        target_link_libraries(RunFortranMPIWrapper helpmestatic ${cpplib})
+        target_link_libraries(RunFortranMPIWrapper helpmelib ${cpplib})
         add_test(NAME FortranMPIWrapperTestX
                  COMMAND ${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} 2 ${MPIEXEC_PREFLAGS} ./RunFortranMPIWrapper 2 1 1 ${MPIEXEC_POSTFLAGS})
         add_test(NAME FortranMPIWrapperTestY
@@ -107,23 +70,24 @@ endif()
 
 # Fortran example
 if(Fortran_ENABLED)
-    add_executable(RunFortranWrapper ${PROJECT_SOURCE_DIR}/src/helpme.F90 fullexample.F90 )
-    target_link_libraries(RunFortranWrapper helpmestatic ${cpplib})
-    set_target_properties(RunFortranWrapper PROPERTIES LINKER_LANGUAGE Fortran)
+    add_executable(RunFortranWrapper fullexample.F90)
+    target_link_libraries(RunFortranWrapper intf_Fortran)
     add_test(NAME FortranWrapper COMMAND RunFortranWrapper)
+    #target_link_libraries(RunFortranWrapper helpmelib ${cpplib})
+    #set_target_properties(RunFortranWrapper PROPERTIES LINKER_LANGUAGE Fortran)
 endif()
 
 # Add python tests
 if(${INSTALL_PYMOD})
     add_test(NAME PythonWrappers
-             #COMMAND ${PYTHON_EXECUTABLE} setup.py test
-             COMMAND ${PYTHON_EXECUTABLE} -m unittest
-             #WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/../python
+             COMMAND ${PYTHON_EXECUTABLE} -m pytest -rws -v --capture=sys ${CMAKE_CURRENT_SOURCE_DIR}
+             WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/../python
     )
-    install(FILES fullexample.py
+    install(FILES test_helpme.py
             DESTINATION ${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/helpme/tests)
 endif()
 
+
 # Make sure examples are installed
 set(EXAMPLEFILES fullexample.c fullexample.cpp fullexample.F90 fullexample.py)
 if(HAVE_MPI)
diff --git a/test/test_helpme.py b/test/test_helpme.py
new file mode 100644
index 0000000..8589c24
--- /dev/null
+++ b/test/test_helpme.py
@@ -0,0 +1,87 @@
+import pytest
+
+import numpy as np
+
+@pytest.mark.parametrize("tol,dtype", [
+    pytest.param(1.e-8, np.float64, id='double'),
+    pytest.param(1.e-4, np.float32, id='float'),
+])
+def test_helpme(tol, dtype):
+
+    try:
+        import helpme as pme
+    except ImportError:
+        import pymod as pme
+
+    def print_results(label, e, f, v):
+        np.set_printoptions(precision=10, linewidth=100)
+        print(label)
+        print("Energy = {:16.10f}".format(e))
+        print("Forces:")
+        print(f)
+        print("Virial:")
+        print(v)
+        print()
+
+    expectedEnergy = 5.864957414;
+    expectedForces = np.array([[-1.20630693, -1.49522843, 12.65589187],
+                               [ 1.00695882,  0.88956328, -5.08428301],
+                               [ 0.69297661,  1.09547848, -5.22771480],
+                               [-2.28988057, -2.10832506, 10.18914165],
+                               [ 0.81915340,  0.92013663, -6.43738026],
+                               [ 0.97696467,  0.69833887, -6.09492437]]);
+    expectedVirial = np.array([[0.65613058, 0.49091167, 0.61109732,
+                                2.26906257, 2.31925449, -10.04901641]]);
+    expectedPotential = np.array([[ 1.18119329, -0.72320559, -0.89641992, 7.58746515],
+                                 [ 7.69247982, -1.20738468, -1.06662264, 6.09626260],
+                                 [ 8.73449635, -0.83090721, -1.31352336, 6.26824317],
+                                 [-9.98483179, -1.37283008, -1.26398385, 6.10859811],
+                                 [-3.50591589, -0.98219832, -1.10328133, 7.71868137],
+                                 [-2.39904512, -1.17142047, -0.83733677, 7.30806279]]);
+    
+    # Instantiate single or double precision PME object
+    coords = np.array([
+        [ 2.00000,  2.00000, 2.00000],
+        [ 2.50000,  2.00000, 3.00000],
+        [ 1.50000,  2.00000, 3.00000],
+        [ 0.00000,  0.00000, 0.00000],
+        [ 0.50000,  0.00000, 1.00000],
+        [-0.50000,  0.00000, 1.00000]
+    ], dtype=dtype)
+    charges = np.array([[-0.834, 0.417, 0.417, -0.834, 0.417, 0.417]], dtype=dtype).T
+
+    energy = 0
+    forces = np.zeros((6,3), dtype=dtype)
+    virial = np.zeros((1,6), dtype=dtype)
+    potentialAndGradient = np.zeros((6,4), dtype=dtype)
+
+    if dtype == np.float64:
+        pmei = pme.PMEInstanceD()
+        mat = pme.MatrixD
+    elif dtype == np.float32:
+        pmei = pme.PMEInstanceF()
+        mat = pme.MatrixF
+    else:
+        raise KeyError('undef helPME mode')
+
+    pmei.setup(1, 0.3, 5, 32, 32, 32, 332.0716, 1)
+    pmei.set_lattice_vectors(20, 20, 20, 90, 90, 90, pmei.LatticeType.XAligned)
+    # Compute just the energy
+    print_results("Before pmei.compute_E_rec", energy, forces, virial)
+    energy = pmei.compute_E_rec(0, mat(charges), mat(coords))
+    print_results("After pmei.compute_E_rec", energy, forces, virial)
+    # Compute the energy and forces
+    energy = pmei.compute_EF_rec(0, mat(charges), mat(coords), mat(forces))
+    print_results("After pmei.compute_EF_rec", energy, forces, virial)
+    # Compute the energy, forces and virial
+    energy = pmei.compute_EFV_rec(0, mat(charges), mat(coords), mat(forces), mat(virial))
+    print_results("After pmei.compute_EFV_rec", energy, forces, virial)
+    # Compute the reciprocal space potential and its gradient
+    pmei.compute_P_rec(0, mat(charges), mat(coords), mat(coords), 1, mat(potentialAndGradient))
+    print("Potential and its gradient:")
+    print(potentialAndGradient, "\n")
+
+    assert np.allclose([expectedEnergy], [energy], atol=tol)
+    assert np.allclose(expectedForces, forces, atol=tol)
+    assert np.allclose(expectedVirial, virial, atol=tol)
+    assert np.allclose(expectedPotential, potentialAndGradient, atol=tol)

From 2be07ffcd2a7c7e58c9f7059509f9bce82d8564a Mon Sep 17 00:00:00 2001
From: Andy Simmonett <andy.simmonett@gmail.com>
Date: Wed, 14 Nov 2018 08:28:24 -0500
Subject: [PATCH 10/14] Tell Travis to get a recent CMake

---
 .travis.yml | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/.travis.yml b/.travis.yml
index 28bdc3b..45f306d 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -35,12 +35,14 @@ jobs:
       - python -V
       - python -c 'import numpy; print(numpy.version.version)'
       - cd ${TRAVIS_BUILD_DIR}
+      - curl https://cmake.org/files/v3.12/cmake-3.12.4-Linux-x86_64.tar.gz --output cmake.tgz
+      - tar -xzvf cmake.tgz
       - export CTEST_OUTPUT_ON_FAILURE=1
       - ${CXX_COMPILER} --version
       - ${Fortran_COMPILER} --version
       - ${C_COMPILER} --version
       - >
-          cmake -Bbuild -H.
+          ./cmake-3.12.4-Linux-x86_64/bin/cmake -Bbuild -H.
           -DCMAKE_BUILD_TYPE=${BUILD_TYPE}
           -DCMAKE_CXX_COMPILER=${CXX_COMPILER}
           -DCMAKE_C_COMPILER=${C_COMPILER}

From 70e6db0704bae5c1a4b6d4cea283f9dd98bc2898 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Fri, 16 Nov 2018 08:56:08 -0500
Subject: [PATCH 11/14] new cmake for all

---
 .travis.yml | 11 +++++++++--
 1 file changed, 9 insertions(+), 2 deletions(-)

diff --git a/.travis.yml b/.travis.yml
index 45f306d..56778aa 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -48,6 +48,7 @@ jobs:
           -DCMAKE_C_COMPILER=${C_COMPILER}
           -DCMAKE_Fortran_COMPILER=${Fortran_COMPILER}
           -DPYTHON_EXECUTABLE=`which python`
+          -DINSTALL_PYMOD=ON
       - cd build
       - make -j 2
       script: ctest -j 2 -VV
@@ -79,17 +80,20 @@ jobs:
       - python -V
       - python -c 'import numpy; print(numpy.version.version)'
       - cd ${TRAVIS_BUILD_DIR}
+      - curl https://cmake.org/files/v3.12/cmake-3.12.4-Linux-x86_64.tar.gz --output cmake.tgz
+      - tar -xzvf cmake.tgz
       - export CTEST_OUTPUT_ON_FAILURE=1
       - ${CXX_COMPILER} --version
       - ${Fortran_COMPILER} --version
       - ${C_COMPILER} --version
       - >
-          cmake -Bbuild -H.
+          ./cmake-3.12.4-Linux-x86_64/bin/cmake -Bbuild -H.
           -DCMAKE_BUILD_TYPE=${BUILD_TYPE}
           -DCMAKE_CXX_COMPILER=${CXX_COMPILER}
           -DCMAKE_C_COMPILER=${C_COMPILER}
           -DCMAKE_Fortran_COMPILER=${Fortran_COMPILER}
           -DPYTHON_EXECUTABLE=`which python`
+          -DINSTALL_PYMOD=ON
       - cd build
       - make -j 2
       script: ctest -j 2 -VV
@@ -122,19 +126,22 @@ jobs:
       - python -V
       - python -c 'import numpy; print(numpy.version.version)'
       - cd ${TRAVIS_BUILD_DIR}
+      - curl https://cmake.org/files/v3.12/cmake-3.12.4-Linux-x86_64.tar.gz --output cmake.tgz
+      - tar -xzvf cmake.tgz
       - export CTEST_OUTPUT_ON_FAILURE=1
       - export PATH=${TRAVIS_BUILD_DIR}:${PATH}
       - ${CXX_COMPILER} --version
       - ${Fortran_COMPILER} --version
       - ${C_COMPILER} --version
       - >
-          cmake -Bbuild -H.
+          ./cmake-3.12.4-Linux-x86_64/bin/cmake -Bbuild -H.
           -DCMAKE_BUILD_TYPE=${BUILD_TYPE}
           -DENABLE_CODE_COVERAGE=ON
           -DCMAKE_CXX_COMPILER=${CXX_COMPILER}
           -DCMAKE_C_COMPILER=${C_COMPILER}
           -DCMAKE_Fortran_COMPILER=${Fortran_COMPILER}
           -DPYTHON_EXECUTABLE=`which python`
+          -DINSTALL_PYMOD=ON
       - cd build
       - cat CMakeCache.txt
       - make VERBOSE=1 -j 2

From 90d44c033f2e1d656e8ce1362aa555197806b0ea Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Fri, 16 Nov 2018 11:08:32 -0500
Subject: [PATCH 12/14] try clang-3.7

---
 .travis.yml | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/.travis.yml b/.travis.yml
index 56778aa..a8981ec 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -18,17 +18,17 @@ jobs:
       addons:
         apt:
           sources:
-          - llvm-toolchain-precise-3.6
+          - llvm-toolchain-precise-3.7
           - ubuntu-toolchain-r-test
           packages:
           - liblapack-dev
           - libfftw3-dev
-          - clang-3.6
+          - clang-3.7
           - gfortran
       env:
         - NAME='clang'
-        - CXX_COMPILER='/usr/bin/clang++-3.6'
-        - C_COMPILER='/usr/bin/clang-3.6'
+        - CXX_COMPILER='/usr/bin/clang++-3.7'
+        - C_COMPILER='/usr/bin/clang-3.7'
         - Fortran_COMPILER='/usr/bin/gfortran'
         - BUILD_TYPE='Release'
       before_script:

From 1e45b171bda588cf04d07561163465f43fae4abb Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Fri, 16 Nov 2018 11:25:04 -0500
Subject: [PATCH 13/14] clang 3.8

---
 .travis.yml | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/.travis.yml b/.travis.yml
index a8981ec..6596511 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -10,7 +10,7 @@ jobs:
       script: ./tools/check_style.sh
 
     #
-    # Serial Py36 / Clang36 / Release
+    # Serial Py36 / Clang38 / Release
     #
     - stage: build and test
       python: "3.6"
@@ -18,17 +18,17 @@ jobs:
       addons:
         apt:
           sources:
-          - llvm-toolchain-precise-3.7
+          - llvm-toolchain-precise-3.8
           - ubuntu-toolchain-r-test
           packages:
           - liblapack-dev
           - libfftw3-dev
-          - clang-3.7
+          - clang-3.8
           - gfortran
       env:
         - NAME='clang'
-        - CXX_COMPILER='/usr/bin/clang++-3.7'
-        - C_COMPILER='/usr/bin/clang-3.7'
+        - CXX_COMPILER='/usr/bin/clang++-3.8'
+        - C_COMPILER='/usr/bin/clang-3.8'
         - Fortran_COMPILER='/usr/bin/gfortran'
         - BUILD_TYPE='Release'
       before_script:

From da5b43d3b760a1d59d5cbeaac3bca4b19fa3145c Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Fri, 16 Nov 2018 11:37:45 -0500
Subject: [PATCH 14/14] omp pkg

---
 .travis.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.travis.yml b/.travis.yml
index 6596511..310c5d6 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -25,6 +25,7 @@ jobs:
           - libfftw3-dev
           - clang-3.8
           - gfortran
+          - libiomp-dev
       env:
         - NAME='clang'
         - CXX_COMPILER='/usr/bin/clang++-3.8'