Build libqpms as shared library.

Former-commit-id: 218d30a8502e5ea5814e4d8e119b750ca93d257f

CMakeLists.txt

@@ -1,6 +1,7 @@
 cmake_minimum_required(VERSION 3.0.2)
 include(CMakeAddFortranSubdirectory)
 include(version.cmake)
+include(GNUInstallDirs)
 
 project (QPMS)
 

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 .
+  cmake -DCMAKE_INSTALL_PREFIX=${YOUR_PREFIX} .
-  make amos
+  make install
   python3 setup.py install --user
 ```
+Above, replace `${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 
+Special care might need to be taken when installing QPMS in cluster environments.
-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.
 Specific installation instructions for Aalto University's Triton cluster
 can be found in a [separate document][TRITON-README].
 

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})

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

setup.py

@@ -84,13 +84,13 @@ libqpms_sources = [
 
 cycommon = Extension('qpms.cycommon',
         sources = ['qpms/cycommon.pyx'],
-        extra_link_args=['qpms/libqpms.a'],
+        #extra_link_args=['qpms/libqpms.a'],
-        libraries=['gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',]
+        libraries=['qpms', 'gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',]
         )
 cytmatrices = Extension('qpms.cytmatrices',
         sources = ['qpms/cytmatrices.pyx'],
-        extra_link_args=['qpms/libqpms.a', 'amos/libamos.a'],
+        #extra_link_args=['qpms/libqpms.a', 'amos/libamos.a'],
-        libraries=['gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',]
+        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'],
+        #extra_link_args=['qpms/libqpms.a', 'amos/libamos.a'],
-        libraries=['gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',]
+        libraries=['qpms', 'gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',]
         )
 cybspec = Extension('qpms.cybspec',
         sources = ['qpms/cybspec.pyx'],
-        extra_link_args=['qpms/libqpms.a'],
+        #extra_link_args=['qpms/libqpms.a'],
-        libraries=['gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',]
+        libraries=['qpms', 'gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',]
         )
 cymaterials = Extension('qpms.cymaterials',
         sources = ['qpms/cymaterials.pyx'],
-        extra_link_args=['qpms/libqpms.a'],
+        #extra_link_args=['qpms/libqpms.a'],
-        libraries=['gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',]
+        libraries=['qpms', 'gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',]
         )
 cyquaternions = Extension('qpms.cyquaternions',
         sources = ['qpms/cyquaternions.pyx'],
-        extra_link_args=['amos/libamos.a', 'qpms/libqpms.a'],
+        #extra_link_args=['amos/libamos.a', 'qpms/libqpms.a'],
-        libraries=['gsl', 'lapacke', 'blas', 'gslcblas', 'pthread',]
+        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
         )