{chem}[gompi/2021b] PCMSolver v1.3.0 w/ Python 3.9.6

easybuild/easyconfigs/p/PCMSolver/PCMSolver-1.3.0-gompi-2021b.eb

@@ -0,0 +1,42 @@
+easyblock = 'CMakeMake'
+
+name = 'PCMSolver'
+version = '1.3.0'
+
+homepage = 'https://pcmsolver.readthedocs.org'
+description = """An API for the Polarizable Continuum Model."""
+
+toolchain = {'name': 'gompi', 'version': '2021b'}
+# we have to disable use of -march=native to ensure a correct build on recent Intel systems
+# see also https://github.com/PCMSolver/pcmsolver/issues/159
+# toolchainopts = {'optarch': False}
+# toolchainopts = {'optarch': 'march=westmere'} # works
+toolchainopts = {'optarch': 'march=native -mno-avx -mno-avx2'}
+
+source_urls = ['https://github.com/PCMSolver/pcmsolver/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['85d40881e3dbdb13e9b8dc661cd576c181760f6e0d760ab5630b5a8155418f34']
+
+builddependencies = [
+    ('CMake', '3.22.1'),
+    ('Eigen', '3.4.0'),
+]
+
+dependencies = [
+    ('Python', '3.9.6'),
+    ('zlib', '1.2.11'),
+    ('Boost', '1.77.0'),
+]
+
+configopts = '-DEIGEN3_ROOT=$EBROOTEIGEN'
+
+separate_build_dir = True
+
+runtest = 'test'
+
+sanity_check_paths = {
+    'files': ['bin/run_pcm', 'lib/libpcm.a', 'lib/libpcm.%s' % SHLIB_EXT],
+    'dirs': ['include/PCMSolver']
+}
+
+moduleclass = 'chem'