#
# This file is part of the GROMACS molecular simulation package.
#
-# Copyright (c) 2014, by the GROMACS development team, led by
+# Copyright (c) 2014,2015, by the GROMACS development team, led by
# Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
# and including many others, as listed in the AUTHORS file in the
# top-level source directory and at http://www.gromacs.org.
#
# To help us fund GROMACS development, we humbly ask that you cite
# the research papers on the package. Check out http://www.gromacs.org.
-#
find_package(PythonLibrary REQUIRED)
find_package(NumPy REQUIRED)
${SIP_INCLUDE_DIR}
${GROMACS_INCLUDE_DIRS}
${CMAKE_SOURCE_DIR}/src/python/include
- ${NUMPY_INCLUDE_DIRS}
+ ${NUMPY_INCLUDE_DIRS}
)
add_definitions(-DNPY_NO_DEPRECATED_API=NPY_1_7_API_VERSION)
set(SIP_INCLUDES ${CMAKE_BINARY_DIR} sip)
set(SIP_EXTRA_OPTIONS ${SIP_EXTRA_OPTIONS} -e -o)
-# This is needed for NumPy, which does not like code in many files
-set(SIP_CONCAT_PARTS 1)
-
file(GLOB common_files_sip sip/*.sip)
file(GLOB options_files_sip sip/options/*.sip)
set(SIP_EXTRA_FILES_DEPEND ${options_files_sip} ${common_files_sip})
add_sip_python_module(gromacs.Options sip/options/Options.sip libgromacs)
-file(GLOB trajectoryanalysis_files_sip sip/trajectoryanalysis/*.sip)
-set(SIP_EXTRA_FILES_DEPEND ${trajectoryanalysis_files_sip} ${common_files_sip})
-add_sip_python_module(gromacs.TrajectoryAnalysis
- sip/trajectoryanalysis/TrajectoryAnalysis.sip libgromacs)
-
file(GLOB topology_files_sip sip/topology/*.sip)
set(SIP_EXTRA_FILES_DEPEND ${topology_files_sip} ${common_files_sip})
add_sip_python_module(gromacs.Topology
sip/topology/Topology.sip libgromacs)
+# This is needed for NumPy, which does not like code in many files
+set(SIP_CONCAT_PARTS 1)
+
+file(GLOB selection_files_sip sip/selection/*.sip)
+set(SIP_EXTRA_FILES_DEPEND ${selection_files_sip} ${common_files_sip})
+add_sip_python_module(gromacs.Selection
+ sip/selection/Selection.sip libgromacs)
+
+file(GLOB trajectoryanalysis_files_sip sip/trajectoryanalysis/*.sip)
+set(SIP_EXTRA_FILES_DEPEND ${trajectoryanalysis_files_sip} ${common_files_sip})
+add_sip_python_module(gromacs.TrajectoryAnalysis
+ sip/trajectoryanalysis/TrajectoryAnalysis.sip libgromacs)
+
python_install(__init__.py ${PYTHON_SITE_PACKAGES_INSTALL_DIR}/gromacs)
+
+install(DIRECTORY runner DESTINATION ${PYTHON_SITE_PACKAGES_INSTALL_DIR}/gromacs)
+python_install(runner/__init__.py ${PYTHON_SITE_PACKAGES_INSTALL_DIR}/gromacs)
+python_install(runner/pipeline.py ${PYTHON_SITE_PACKAGES_INSTALL_DIR}/gromacs)