{chem}[foss/2021b] libecpint v1.0.7 w/ Python 3.9.6

easybuild/easyconfigs/l/libecpint/libecpint-1.0.7-foss-2021b-psi4.eb

@@ -0,0 +1,48 @@
+# J. Sassmannshausen (Imperial College London/UK)
+
+easyblock = 'CMakeMake'
+
+name = 'libecpint'
+version = '1.0.7'
+versionsuffix = '-psi4'
+
+homepage = 'https://github.com/robashaw/libecpint'
+description = """Libecpint is a C++ library for the efficient evaluation of 
+integrals over ab initio effective core potentials, using a mixture of generated, 
+recursive code and Gauss-Chebyshev quadrature. It is designed to be standalone 
+and generic, and is now in its first stable release. If you experience any problems 
+please raise an issue here; contributions and suggestions are also welcome."""
+
+toolchain = {'name': 'foss', 'version': '2021b'}
+
+source_urls = ['https://github.com/robashaw/libecpint/archive']
+sources = ['v%(version)s.tar.gz']
+checksums = ['e9c60fddb2614f113ab59ec620799d961db73979845e6e637c4a6fb72aee51cc']
+
+builddependencies = [
+    ('CMake', '3.22.1'),
+    ('googletest', '1.11.0')
+]
+
+dependencies = [
+    ('Python', '3.9.6'),
+    ('SciPy-bundle', '2021.10'),
+]
+
+local_common_configopts = '-DLIBECPINT_USE_PUGIXML=OFF '
+# perform iterative build to get both static and shared libraries
+configopts = [
+    local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
+    local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
+]
+
+# runtest uses ctest
+test_cmd = 'ctest'
+runtest = ''
+
+sanity_check_paths = {
+    'files': ['lib/libecpint.a', 'lib/libFaddeeva.a', 'lib/libecpint.%s' % SHLIB_EXT],
+    'dirs': ['include', 'share'],
+}
+
+moduleclass = 'chem'