diff --git a/b/BAGEL/BAGEL-1.2.2-intel-2021b.eb b/b/BAGEL/BAGEL-1.2.2-intel-2021b.eb
index 1bb4cd35..d34a68f5 100644
--- a/b/BAGEL/BAGEL-1.2.2-intel-2021b.eb
+++ b/b/BAGEL/BAGEL-1.2.2-intel-2021b.eb
@@ -30,7 +30,7 @@ dependencies = [
# Hack, because bagel-v1.1.1 uses outdated filenames:
preconfigopts = 'sed -i "s|-gcc-mt||g" configure.ac && '
preconfigopts += './autogen.sh && '
-preconfigopts += 'I_MPI_ICC=mpiicc MPICC=mpiicc I_MPI_CXX=mpigcc MPICXX=mpigcc CXXFLAGS="$CXXFLAGS -DNDEBUG -std=c++17 -lstdc++" '
+preconfigopts += 'I_MPI_ICC=mpiicc MPICC=mpiicc I_MPI_CXX=mpigcc MPICXX=mpigcc CXXFLAGS="$CXXFLAGS -DNDEBUG -std=c++98 -lstdc++" '
configopts = ' --with-boost=$BOOST_ROOT --with-mpi=intel --enable-mkl --with-libxc '
sanity_check_paths = {
diff --git a/d/DFTB+/DFTB+-21.1-intel-2021a.eb b/d/DFTB+/DFTB+-21.1-intel-2021a.eb
new file mode 100644
index 00000000..5711e311
--- /dev/null
+++ b/d/DFTB+/DFTB+-21.1-intel-2021a.eb
@@ -0,0 +1,82 @@
+easyblock = 'CMakeMake'
+
+name = 'DFTB+'
+version = '21.1'
+
+homepage = 'https://www.dftb-plus.info'
+description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
+It is based on the Density Functional Tight Binding (DFTB) method, containing
+almost all of the useful extensions which have been developed for the DFTB
+framework so far. Using DFTB+ you can carry out quantum mechanical simulations
+like with ab-initio density functional theory based packages, but in an
+approximate way gaining typically around two order of magnitude in speed."""
+
+toolchain = {'name': 'intel', 'version': '2021a'}
+toolchainopts = {'usempi': True, 'openmp': True, 'extra_fflags': '-I$(EBROOTDFTD3MINLIB)/include'}
+
+local_external_dir = '%%(builddir)s/dftbplus-%%(version)s/external/%s/origin/'
+local_external_extract = 'mkdir -p %s && tar -C %s' % (local_external_dir, local_external_dir)
+local_external_extract += ' --strip-components=1 -xzf %%s'
+
+source_urls = ['https://github.com/dftbplus/dftbplus/releases/download/%(version)s']
+sources = [
+ 'dftbplus-%(version)s.tar.xz',
+ {
+ # Slater-Koster (slakos) data for testing
+ 'source_urls': ['https://github.com/dftbplus/testparams/archive'],
+ 'download_filename': '26439495c4b5b0d07be6ceec4dade3d149425465.tar.gz',
+ 'filename': 'slakos-data-%(version)s.tar.gz',
+ 'extract_cmd': local_external_extract % ('slakos', 'slakos'),
+ },
+ {
+ # GBSA (gbsa) data for testing
+ 'source_urls': ['https://github.com/grimme-lab/gbsa-parameters/archive'],
+ 'download_filename': '6836c4d997e4135e418cfbe273c96b1a3adb13e2.tar.gz',
+ 'filename': 'gbsa-data-%(version)s.tar.gz',
+ 'extract_cmd': local_external_extract % ('gbsa', 'gbsa'),
+ },
+]
+patches = [
+ '%(name)s-%(version)s_use_dftd3_from_EB.patch',
+ '%(name)s-%(version)s_fix_intel_omp_linking.patch',
+ '%(name)s-%(version)s_drop_intel_failing_tests.patch',
+]
+checksums = [
+ '8c1eb8a38f72c421e2ae20118a6db3a656fa84e8b180ef387e549a73ae77f970', # dftbplus-21.1.tar.xz
+ '6f65da7b64ef255fd777de7a972c63f7fa8ed2041442823b2c601bc8f0e55d98', # slakos-data-21.1.tar.gz
+ 'd464f9f7b1883d1353b433d0c7eae2f5606af092d9b51d38e9ed15e072610a79', # gbsa-data-21.1.tar.gz
+ '3bd33d8e90e8182f516f15fb8f79d01929a0778e324b33c5fabc7d70112e643a', # DFTB+-21.1_use_dftd3_from_EB.patch
+ 'e922b0d9360d342190c4496173f938c2cb89f0bd0499b2f71abcaf70dc8e5fe1', # DFTB+-21.1_fix_intel_omp_linking.patch
+ 'f0c0e248d567739010897e7a46e471b1e332568bb0f9c1c06fd1e762d3f81aa4', # DFTB+-21.1_drop_intel_failing_tests.patch
+]
+
+builddependencies = [
+ ('CMake', '3.20.1'),
+ ('pkg-config', '0.29.2'),
+]
+
+dependencies = [
+ ('Python', '3.9.5'),
+ ('SciPy-bundle', '2021.05'),
+ ('dftd3-lib', '0.9'),
+ ('ELSI', '2.7.1', '-PEXSI'),
+]
+
+build_shared_libs = True
+
+configopts = '-DWITH_MPI=1 -DWITH_DFTD3=1 -DWITH_ELSI=1 -DWITH_MBD=1 -DWITH_UNIT_TESTS=1 '
+configopts += '-DSCALAPACK_LIBRARY="$LIBSCALAPACK" '
+
+runtest = 'test'
+
+sanity_check_paths = {
+ 'files': ['bin/' + x for x in ['dftb+', 'dp_bands', 'dp_dos', 'gen2cif', 'gen2xyz', 'makecube',
+ 'modes', 'repeatgen', 'straingen', 'waveplot', 'xyz2gen']],
+ 'dirs': ['lib/python%(pyshortver)s/site-packages']
+}
+
+sanity_check_commands = [("python -c 'import dptools'")]
+
+modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
+
+moduleclass = 'phys'
diff --git a/d/DFTB+/DFTB+-22.1-intel-2020b-ARPACK.eb b/d/DFTB+/DFTB+-22.1-intel-2020b-ARPACK.eb
new file mode 100644
index 00000000..0fe4ed20
--- /dev/null
+++ b/d/DFTB+/DFTB+-22.1-intel-2020b-ARPACK.eb
@@ -0,0 +1,91 @@
+# IT4Innovations
+# LK JK 2022
+
+easyblock = 'CMakeMake'
+
+name = 'DFTB+'
+version = '22.1'
+versionsuffix = '-ARPACK'
+
+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.
+
+This compilation is linked against the ARPACK library, and as such does not support
+MPI-parallelization.
+"""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+# AMD/intel cpu
+#toolchainopts = {'lowopt': True, 'optarch': False} # original
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+ toolchainopts = {'lowopt': True, 'optarch': 'march=core-avx2'}
+else:
+ toolchainopts = {'lowopt': True, 'optarch': False}
+
+
+local_external_dir = '%%(builddir)s/dftbplus-%%(version)s/external/%s/origin/'
+local_external_extract = 'mkdir -p %s && tar -C %s' % (local_external_dir, local_external_dir)
+local_external_extract += ' --strip-components=1 -xzf %%s'
+
+sources = [
+ {
+ # DFTB+ source code
+ 'source_urls': ['https://github.com/dftbplus/dftbplus/archive'],
+ 'download_filename': '%(version)s.tar.gz',
+ 'filename': SOURCE_TAR_GZ,
+ },
+ {
+ # Slater-Koster (slakos) data for testing
+ 'source_urls': ['https://github.com/dftbplus/testparams/archive'],
+ 'download_filename': 'd0ea16df2b56d14c7c3dc9329a8d3bac9fea50a0.tar.gz',
+ 'filename': 'slakos-data-%(version)s.tar.gz',
+ 'extract_cmd': local_external_extract % ('slakos', 'slakos'),
+ },
+]
+checksums = [
+ 'f0fc9a076aa2d7be03c31a3a845d8151fc0cc0b1d421e11c37044f78a42abb33', # DFTB+-22.1.tar.gz
+ '9b64193368a13ae7c238399da8be2b3730a0f3273f9bf6c8054b2ff57d748823', # slakos-data-22.1.tar.gz
+]
+
+builddependencies = [
+ ('CMake', '3.18.4'),
+]
+
+dependencies = [
+# ('Python', '3.8.6'),
+# ('SciPy-bundle', '2020.11'),
+ ('arpack-ng', '3.8.0'),
+ ('dftd3-lib', '0.9.2', '', ('GCC', '10.2.0')),
+ ('tblite', '0.2.1'),
+]
+
+# Link to Arpack
+configopts = ' -DWITH_ARPACK=1 -DARPACK_LIBS="-L$EBROOTARPACKMINNG/lib -larpack" -DARPACK_NEEDS_LAPACK=1'
+# Use DFTD3 from += ' WITH_DFTD3=1 COMPILE_DFTD3=0 DFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
+configopts += ' -DWITH_DFTD3=1 -DCOMPILE_DFTD3=0 -DDFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
+configopts += ' -DDFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"'
+# Link to tblite
+configopts += ' -DWITH_TBLITE=true '
+
+#buildopts = local_makeopts
+
+#runtest = 'test' + local_makeopts
+
+installopts = 'INSTALLDIR="%(installdir)s"'
+
+sanity_check_paths = {
+ 'files': ['bin/' + x for x in ['dftb+', 'modes', 'waveplot']],
+ 'dirs': []
+}
+
+#sanity_check_commands = [('python', '-c "import dptools"')]
+
+#modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
+
+moduleclass = 'phys'
diff --git a/d/DFTB+/DFTB+-22.1-intel-2020b.eb b/d/DFTB+/DFTB+-22.1-intel-2020b.eb
index 6c660a0f..7516d68f 100644
--- a/d/DFTB+/DFTB+-22.1-intel-2020b.eb
+++ b/d/DFTB+/DFTB+-22.1-intel-2020b.eb
@@ -1,5 +1,5 @@
# IT4Innovations
-# LK 2022
+# LK JK 2022
easyblock = 'CMakeMake'
@@ -16,7 +16,6 @@ approximate way gaining typically around two order of magnitude in speed."""
toolchain = {'name': 'intel', 'version': '2020b'}
# AMD/intel cpu
-#toolchainopts = {'lowopt': True, 'optarch': False} # original
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'lowopt': True, 'optarch': 'march=core-avx2'}
@@ -55,22 +54,19 @@ builddependencies = [
dependencies = [
# ('Python', '3.8.6'),
# ('SciPy-bundle', '2020.11'),
- ('arpack-ng', '3.8.0'),
+# ('arpack-ng', '3.8.0'),
('dftd3-lib', '0.9.2', '', ('GCC', '10.2.0')),
+ ('ELSI', '2.6.4'),
('tblite', '0.2.1'),
]
-# Link to Arpack
-local_makeopts = ' WITH_MPI=1 WITH_ARPACK=1 ARPACK_LIBS="-L$EBROOTARPACKMINNG/lib -larpack" ARPACK_NEEDS_LAPACK=1'
-# Use DFTD3 from EB
-local_makeopts += ' WITH_DFTD3=1 COMPILE_DFTD3=0 DFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
-local_makeopts += ' DFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"'
+# Enable MPI parallelism and ELSI
+configopts = ' -DWITH_MPI=1 -DWITH_ELSI=1 '
+# Use DFTD3 from += ' WITH_DFTD3=1 COMPILE_DFTD3=0 DFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
+configopts += ' -DWITH_DFTD3=1 -DCOMPILE_DFTD3=0 -DDFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
+configopts += ' -DDFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"'
# Link to tblite
-configopts = ' -DWITH_TBLITE=true '
-
-buildopts = local_makeopts
-
-#runtest = 'test' + local_makeopts
+configopts += ' -DWITH_TBLITE=1 '
installopts = 'INSTALLDIR="%(installdir)s"'
@@ -79,8 +75,4 @@ sanity_check_paths = {
'dirs': []
}
-#sanity_check_commands = [('python', '-c "import dptools"')]
-
-#modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
-
moduleclass = 'phys'
diff --git a/e/ELSI/ELSI-2.6.4-intel-2020b.eb b/e/ELSI/ELSI-2.6.4-intel-2020b.eb
new file mode 100644
index 00000000..19031c51
--- /dev/null
+++ b/e/ELSI/ELSI-2.6.4-intel-2020b.eb
@@ -0,0 +1,37 @@
+# IT4Innovations
+# LK JK 2022
+
+name = 'ELSI'
+version = '2.6.4'
+
+homepage = 'https://wordpress.elsi-interchange.org/'
+description = """ELSI provides and enhances scalable, open-source software library solutions for
+ electronic structure calculations in materials science, condensed matter physics, chemistry, and many other fields.
+ ELSI focuses on methods that solve or circumvent eigenvalue problems in electronic structure theory.
+ The ELSI infrastructure should also be useful for other challenging eigenvalue problems.
+"""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'usempi': True, 'pic': True}
+
+source_urls = ['http://wordpress.elsi-interchange.org/wp-content/uploads/2020/11/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['e43fc12b4954ecd70813fcb45aaef39779f7d9bb5270bbc7246e88d92c8b1dc4']
+
+builddependencies = [
+ ('flex', '2.6.4'),
+ ('Bison', '3.7.1'),
+ ('CMake', '3.18.4'),
+]
+
+dependencies = [
+ ('ELPA', '2020.11.001'),
+# ('SLEPc', '3.13.3'),
+]
+
+# SLEPc and internal PEXSI can't coexist due to conflicting dependencies
+build_internal_pexsi = False
+
+runtest = True
+
+moduleclass = 'math'