diff --git a/easybuild/easyconfigs/s/simint/simint-0.7-GCC-11.2.0-lmax-5-vec-avx-psi4.eb b/easybuild/easyconfigs/s/simint/simint-0.7-GCC-11.2.0-lmax-5-vec-avx-psi4.eb index a64ba46e9115..be3968e7c305 100644 --- a/easybuild/easyconfigs/s/simint/simint-0.7-GCC-11.2.0-lmax-5-vec-avx-psi4.eb +++ b/easybuild/easyconfigs/s/simint/simint-0.7-GCC-11.2.0-lmax-5-vec-avx-psi4.eb @@ -43,8 +43,32 @@ configopts = [ local_common_configopts + ' -DBUILD_SHARED_LIBS=ON', ] -# run test to valicate accuracy -runtest = 'OMP_NUM_THREADS=4 test/test_eri ../%(name)s-v%(version)s/test/dat/' +# Run test to valicate accuracy. +# List of all available tests. Running all of them will take quite some time! +# local_tests = [ +# 'Al2Cl6.6-31gss.mol', 'anthracene.aug-cc-pvqz.mol', 'benzene.aug-cc-pvtz.mol', 'C4H4Cl2F2.dzp.mol', +# 'ethane.roos-ano-tz.mol', 'R-camphor.roos-ano-tz.mol', 'water.sto-3g.mol', 'Al2Cl6.aug-cc-pvqz.mol', +# 'anthracene.aug-cc-pvtz.mol', 'benzene.dzp.mol', 'C4H4Cl2F2.roos-ano-tz.mol', 'ethane.sto-3g.mol', +# 'R-camphor.sto-3g.mol', 'Al2Cl6.aug-cc-pvtz.mol', 'anthracene.dzp.mol', 'benzene.roos-ano-tz.mol', +# 'C4H4Cl2F2.sto-3g.mol', 'water.6-31gss.mol', 'Al2Cl6.dzp.mol', 'anthracene.roos-ano-tz.mol', +# 'benzene.sto-3g.mol', 'ethane.6-31gss.mol', 'R-camphor.6-31gss.mol', 'water.aug-cc-pvqz.mol', +# 'Al2Cl6.roos-ano-tz.mol', 'anthracene.sto-3g.mol', 'C4H4Cl2F2.6-31gss.mol', 'ethane.aug-cc-pvqz.mol', +# 'R-camphor.aug-cc-pvqz.mol', 'water.aug-cc-pvtz.mol', 'Al2Cl6.sto-3g.mol', 'benzene.6-31gss.mol', +# 'C4H4Cl2F2.aug-cc-pvqz.mol', 'ethane.aug-cc-pvtz.mol', 'R-camphor.aug-cc-pvtz.mol water.dzp.mol', +# ] + +# This runs fast but does not give any guarantee if the installation is numerically correct! +local_tests = ['ethane.sto-3g.mol'] + +# Run selected tests: +sanity_check_commands = [ + 'cd %%(builddir)s/easybuild_obj/ && ' + 'OMP_NUM_THREADS=4 test/test_eri ../%%(name)s-v%%(version)s/test/dat/%s' % x for x in local_tests +] + +postinstallcmds = [ + "echo 'Please check results of the test(s) run in sanity check command manually to see if there are any errors'", +] sanity_check_paths = { 'files': ['lib/libsimint.a', 'lib/libsimint.%s' % SHLIB_EXT], diff --git a/easybuild/easyconfigs/s/simint/simint-0.7-GCCcore-11.2.0-lmax-5-vec-avx-psi4.eb b/easybuild/easyconfigs/s/simint/simint-0.7-GCCcore-11.2.0-lmax-5-vec-avx-psi4.eb deleted file mode 100644 index 6198188f68f4..000000000000 --- a/easybuild/easyconfigs/s/simint/simint-0.7-GCCcore-11.2.0-lmax-5-vec-avx-psi4.eb +++ /dev/null @@ -1,54 +0,0 @@ -# For the various build options see here: -# https://www.bennyp.org/research/simint/README.txt -# lmax is set to 5 which is widely used it seems -# vec is set to avx, which should work on most platforms -# This might be changed to other values, if required -# J. Sassmannshausen (Imperial College London/UK) - -easyblock = 'CMakeMake' - -name = 'simint' -version = '0.7' -local_lmax = '5' -# supported: {scalar, sse, avx, avxfma, micavx512} -# scalar ONLY FOR USE WITH simint-scalar (and only useful for benchmarks), micavx512 experimental! -local_vec = 'avx' - -# custom configuration, to be used as dependency for PSI4 -versionsuffix = '-lmax-%s-vec-%s-psi4' % (local_lmax, local_vec) - -homepage = 'https://www.bennyp.org/research/simint/' -description = """Simint is a vectorized implementation of the Obara-Saika (OS) -method of calculating electron repulsion integrals. Speedup is gained by -vectorizing the primitive loop of the OS algorithm, with additional vectorization -and optimizations left to the compiler.""" - -toolchain = {'name': 'GCCcore', 'version': '11.2.0'} - -source_urls = ['https://www.bennyp.org/research/simint/download/'] -sources = ['%(name)s-v%(version)s.tar.bz2'] -checksums = ['9851fa2323924d4732dd611b366219f4408c8561556abb5e4fa6dbb64a8f919c'] - -builddependencies = [ - ('CMake', '3.22.1'), - ('binutils', '2.37'), -] - -local_common_configopts = '-DSIMINT_MAXAM=%s ' % local_lmax -local_common_configopts += '-DSIMINT_VECTOR=%s ' % local_vec -local_common_configopts += '-DENABLE_TESTS=ON ' -# 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', -] - -# run test to valicate accuracy -runtest = 'OMP_NUM_THREADS=4 test/test_eri ../%(name)s-v%(version)s/test/dat/' - -sanity_check_paths = { - 'files': ['lib/libsimint.a', 'lib/libsimint.%s' % SHLIB_EXT], - 'dirs': ['include', 'share'], -} - -moduleclass = 'chem'