diff --git a/CMakeLists.txt b/CMakeLists.txt index 73c85d1..54a44c1 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,6 +1,7 @@ cmake_minimum_required(VERSION 3.0.2) include(CMakeAddFortranSubdirectory) include(version.cmake) +include(GNUInstallDirs) project (QPMS) diff --git a/README.md b/README.md index c3faf3f..34baf91 100644 --- a/README.md +++ b/README.md @@ -47,20 +47,22 @@ you can [get the source and compile it yourself][GSL]. You also need a fresh enough version of [cmake][]. -After GSL is installed, you can install qpms to your local python library using:: +After GSL is installed, you can install qpms to your local python library using ```{.sh} - cmake . - make amos + cmake -DCMAKE_INSTALL_PREFIX=${YOUR_PREFIX} . + make install python3 setup.py install --user ``` +Above, replace `${YOUR_PREFIX}` with the path to where you want to install the shared library; +you will also need to make sure that the linker can find it; +on Linux, this means the path `${YOUR_PREFIX}/lib` is included in your +`LIBRARY_PATH` and `LD_LIBRARY_PATH` environment variables. The same applies +to the GSL and OpenBLAS dependencies: they must be installed where the +installation scripts and linker can find them (setting the `C_INCLUDE_PATH` environment +variable might be necessary as well). -If GSL is not installed the standard library path on your system, you might -need to pass it to the installation script using the -`LIBRARY_PATH` and `LD_LIBRARY_PATH` environment -variables. - -Special care has often be taken when installing QPMS in cluster environments. +Special care might need to be taken when installing QPMS in cluster environments. Specific installation instructions for Aalto University's Triton cluster can be found in a [separate document][TRITON-README]. diff --git a/qpms/CMakeLists.txt b/qpms/CMakeLists.txt index 22e6206..6154a69 100644 --- a/qpms/CMakeLists.txt +++ b/qpms/CMakeLists.txt @@ -10,7 +10,7 @@ add_definitions(-DQPMS_VECTORS_NICE_TRANSFORMATIONS) set (DIRS ${GSL_INCLUDE_DIRS} ${GSLCBLAS_INCLUDE_DIRS}) include_directories(${DIRS}) -add_library (qpms translations.c tmatrices.c vecprint.c vswf.c wigner.c ewald.c +add_library (qpms SHARED translations.c tmatrices.c vecprint.c vswf.c wigner.c ewald.c ewaldsf.c pointgroups.c latticegens.c lattices2d.c gaunt.c error.c legendre.c symmetries.c vecprint.c bessel.c own_zgemm.c parsing.c scatsystem.c materials.c drudeparam_data.c) @@ -25,3 +25,7 @@ target_link_libraries (qpms amos ) target_include_directories (qpms PUBLIC ${CMAKE_CURRENT_SOURCE_DIR}) + +install(TARGETS qpms + LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} + PUBLIC_HEADER DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}) diff --git a/qpms/__init__.py b/qpms/__init__.py index 298e391..cc43bed 100644 --- a/qpms/__init__.py +++ b/qpms/__init__.py @@ -1,7 +1,21 @@ from pkg_resources import get_distribution __version__ = get_distribution('qpms').version -from .qpms_c import PointGroup, FinitePointGroup, FinitePointGroupElement, Particle, scatsystem_set_nthreads, ScatteringSystem, ScatteringMatrix +import os as __os +from sys import platform as __platform + +import warnings as __warnings + +try: + from .qpms_c import PointGroup, FinitePointGroup, FinitePointGroupElement, Particle, scatsystem_set_nthreads, ScatteringSystem, ScatteringMatrix +except ImportError as ex: + if __platform == "linux" or __platform == "linux2": + if 'LD_LIBRARY_PATH' not in __os.environ.keys(): + __warnings.warn("Environment variable LD_LIBRARY_PATH has not been set. Make it point to a directory where you installed libqpms and run python again") + else: + __warnings.warn("Does your LD_LIBRARY_PATH include a directory where you installed libqpms? Check and run python again." + 'Currently, I see LD_LIBRARY_PATH="%s"' % __os.environ['LD_LIBRARY_PATH']) + raise ex from .qpms_p import * from .cyquaternions import CQuat, IRot3 from .cybspec import VSWFNorm, BaseSpec diff --git a/setup.py b/setup.py index 3fbea8e..77a2a59 100755 --- a/setup.py +++ b/setup.py @@ -84,13 +84,13 @@ libqpms_sources = [ cycommon = Extension('qpms.cycommon', sources = ['qpms/cycommon.pyx'], - extra_link_args=['qpms/libqpms.a'], - libraries=['gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',] + #extra_link_args=['qpms/libqpms.a'], + libraries=['qpms', 'gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',] ) cytmatrices = Extension('qpms.cytmatrices', sources = ['qpms/cytmatrices.pyx'], - extra_link_args=['qpms/libqpms.a', 'amos/libamos.a'], - libraries=['gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',] + #extra_link_args=['qpms/libqpms.a', 'amos/libamos.a'], + libraries=['qpms', 'gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',] ) cytranslations = Extension('qpms.cytranslations', sources = ['qpms/cytranslations.pyx', @@ -99,34 +99,34 @@ cytranslations = Extension('qpms.cytranslations', extra_compile_args=['-std=c99', '-DQPMS_COMPILE_PYTHON_EXTENSIONS', # This is needed to enable it in translations.h ], - extra_link_args=['qpms/libqpms.a', 'amos/libamos.a'], - libraries=['gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',] + #extra_link_args=['qpms/libqpms.a', 'amos/libamos.a'], + libraries=['qpms', 'gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',] ) cybspec = Extension('qpms.cybspec', sources = ['qpms/cybspec.pyx'], - extra_link_args=['qpms/libqpms.a'], - libraries=['gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',] + #extra_link_args=['qpms/libqpms.a'], + libraries=['qpms', 'gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',] ) cymaterials = Extension('qpms.cymaterials', sources = ['qpms/cymaterials.pyx'], - extra_link_args=['qpms/libqpms.a'], - libraries=['gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',] + #extra_link_args=['qpms/libqpms.a'], + libraries=['qpms', 'gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',] ) cyquaternions = Extension('qpms.cyquaternions', sources = ['qpms/cyquaternions.pyx'], - extra_link_args=['amos/libamos.a', 'qpms/libqpms.a'], - libraries=['gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',] + #extra_link_args=['amos/libamos.a', 'qpms/libqpms.a'], + libraries=['qpms', 'gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',] ) qpms_c = Extension('qpms.qpms_c', sources = [ 'qpms/qpms_c.pyx', ], - libraries=['gsl', 'lapacke', 'blas', 'gslcblas', 'pthread', #'omp' + libraries=['qpms', 'gsl', 'lapacke', 'blas', 'gslcblas', 'pthread', #'omp' #('amos', dict(sources=amos_sources) ), ], include_dirs=['amos', 'qpms'], - extra_link_args=[ 'qpms/libqpms.a','amos/libamos.a', ], + #extra_link_args=[ 'qpms/libqpms.a','amos/libamos.a', ], #runtime_library_dirs=os.environ['LD_LIBRARY_PATH'].split(':') if 'LD_LIBRARY_PATH' in os.environ else [], #extra_objects = ['amos/libamos.a'], # FIXME apparently, I would like to eliminate the need to cmake/make first )