diff --git a/a/arpack-ng/arpack-ng-3.5.0-intel-2020a.eb b/a/arpack-ng/arpack-ng-3.5.0-intel-2020a.eb new file mode 100644 index 00000000..b48b372f --- /dev/null +++ b/a/arpack-ng/arpack-ng-3.5.0-intel-2020a.eb @@ -0,0 +1,28 @@ +# IT4Innovations 2020a + +easyblock = 'ConfigureMake' + +name = 'arpack-ng' +version = '3.5.0' + +homepage = 'http://forge.scilab.org/index.php/p/arpack-ng/' +description = """ARPACK is a collection of Fortran77 subroutines designed to solve large scale eigenvalue problems.""" + +toolchain = {'name': 'intel', 'version': '2020a'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = ['https://github.com/opencollab/arpack-ng/archive/'] +sources = ['%(version)s.tar.gz'] +checksums = ['50f7a3e3aec2e08e732a487919262238f8504c3ef927246ec3495617dde81239'] + +builddependencies = [('Autotools', '20180311', '', True)] + +preconfigopts = "sh bootstrap && " +configopts = '--enable-mpi --with-pic --with-blas="$LIBBLAS" --with-lapack="$LIBLAPACK"' + +sanity_check_paths = { + 'files': ["lib/libarpack.a", "lib/libarpack.%s" % SHLIB_EXT, "lib/libparpack.a", "lib/libparpack.%s" % SHLIB_EXT], + 'dirs': [] +} + +moduleclass = 'numlib' diff --git a/d/DFTB+/DFTB+-17.1_test_dptools.patch b/d/DFTB+/DFTB+-17.1_test_dptools.patch new file mode 100644 index 00000000..2c529c63 --- /dev/null +++ b/d/DFTB+/DFTB+-17.1_test_dptools.patch @@ -0,0 +1,14 @@ +* relax test for exact match, compare difference with predefined tolerance instead +author: Miguel Dias Costa (National University of Singapore) +--- test/tools/dptools/test_grids.py.orig 2017-10-27 14:16:30.679276000 +0800 ++++ test/tools/dptools/test_grids.py 2017-10-27 14:17:28.896727649 +0800 +@@ -39,7 +39,8 @@ + ) + gridcoords = grid.cartesian_to_gridcoord([1.9, -0.5, 1.5]) + true_gridcoords = np.array([-1, 2, 9]) +- self.assertTrue(np.all(gridcoords == true_gridcoords)) ++ diff = np.max(np.abs(gridcoords - true_gridcoords)) ++ self.assertLess(diff, FLOAT_TOLERANCE) + + + def test_get_corners_gridcoord(self): diff --git a/d/DFTB+/DFTB+-19.1-intel-2020a-Py-3.7.eb b/d/DFTB+/DFTB+-19.1-intel-2020a-Py-3.7.eb new file mode 100644 index 00000000..36faf658 --- /dev/null +++ b/d/DFTB+/DFTB+-19.1-intel-2020a-Py-3.7.eb @@ -0,0 +1,50 @@ +# IT4Innovations 2020 + +easyblock = 'ConfigureMake' + +name = 'DFTB+' +version = '19.1' +versionsuffix = '-Py-3.7' + +homepage = 'https://www.dftb-plus.info' +description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package. It is based on the + Density Functional Tight Binding (DFTB) method, containing almost all of the useful extensions which have been + developed for the DFTB framework so far. Using DFTB+ you can carry out quantum mechanical simulations like with + ab-initio density functional theory based packages, but in an approximate way gaining typically around two order of + magnitude in speed.""" + +toolchain = {'name': 'intel', 'version': '2020a'} +# some tests, e.g. spinorbit, fail with more aggressive optimization +toolchainopts = {'lowopt': True, 'optarch': False} + +source_urls = ['https://github.com/dftbplus/dftbplus/archive/'] +sources = ['%(version)s.tar.gz'] +#patches = ['DFTB+-%(version)s_test_dptools.patch'] + +dependencies = [ + ('Py', '3.7', '', True), + ('arpack-ng', '3.5.0'), +] + +skipsteps = ['configure'] + +prebuildopts = "./utils/get_opt_externals dftd3 && ./utils/get_opt_externals slakos && " +prebuildopts += "cp sys/make.x86_64-linux-intel make.arch && " +prebuildopts += 'sed -i "s|-O2|$OPTFLAGS|g" make.arch && ' +prebuildopts += "sed -i 's|$(ROOT)/_install|%(installdir)s|' make.config && " + +buildopts = "LNOPT='-static-intel'" + +runtest = 'test' + +modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} + +sanity_check_paths = { + 'files': ['bin/' + x for x in ['dftb+', 'dp_bands', 'dp_dos', 'gen2cif', + 'gen2xyz', 'modes', 'waveplot', 'xyz2gen']], + 'dirs': ['lib/python%(pyshortver)s/site-packages'] +} + +sanity_check_commands = [('python', '-c "import dptools"')] + +moduleclass = 'phys' diff --git a/p/Py/Py-3.6.old.eb b/p/Py/Py-3.6.old.eb new file mode 100644 index 00000000..455591be --- /dev/null +++ b/p/Py/Py-3.6.old.eb @@ -0,0 +1,18 @@ +# IT4Innovations 2019 + +easyblock = "Toolchain" + +name = 'Py' +version = '3.6' + +homepage = 'https://www.python.org' +description = """Python 3.6 toolchain""" + +toolchain = SYSTEM + +dependencies = [ + ('Python', '3.6.8', '-base', ('GCC', '6.3.0-2.27')), + ('GCC', '6.3.0-2.27'), +] + +moduleclass = 'toolchain'