modified: d/DFTB+/DFTB+-19.1-intel-2020a-Py-3.7.eb

deleted:    d/DFTB+/DFTB+-19.1-OpenMPI-3.1.4-GCC-8.3.0.eb

d/DFTB+/DFTB+-19.1-OpenMPI-3.1.4-GCC-8.3.0.eb

@@ -1,50 +0,0 @@
-# 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'

d/DFTB+/DFTB+-19.1-intel-2020a-Py-3.7.eb

@@ -19,6 +19,7 @@ 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 = [
@@ -37,12 +38,12 @@ buildopts = "LNOPT='-static-intel'"
 
 runtest = 'test'
 
-modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
+modextrapaths = {'PYTHONPATH': 'lib/python3.7/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']
+    'dirs': ['lib/python3.7/site-packages']
 }
 
 sanity_check_commands = [('python', '-c "import dptools"')]