Merge branch 'it4i-karolina'

b/BAGEL/BAGEL-1.2.2-intel-2021b.eb

@@ -0,0 +1,41 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'ConfigureMake'
+
+name = 'BAGEL'
+version = '1.2.2'
+
+homepage = "http://www.nubakery.org"
+description = """BAGEL (Brilliantly Advanced General Electronic-structure Library)
+is a parallel electronic-structure program."""
+
+toolchain = {'name': 'intel', 'version': '2021b'}
+toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'opt': '03'}
+
+# clone github repo and create an archive manually, do not use release
+#source_urls = ['https://github.com/qsimulate-open/bagel/archive/refs/tags/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['9f1ebcce6d8565446ab7bd4724e5ad8e0f74e9b4c8382f45ff3225860a1ec5b9']
+
+builddependencies = [
+    ('Autotools', '20210726'),
+]
+
+dependencies = [
+    ('Boost', '1.77.0'),
+    ('libxc', '5.1.6'),
+]
+
+# Hack, because bagel-v1.1.1 uses outdated filenames: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="$CXXFLAGS -DNDEBUG -std=c++17 -lstdc++" '
+configopts = ' --with-boost=$BOOST_ROOT --with-mpi=intel --enable-mkl --with-libxc '
+
+sanity_check_paths = {
+    'files': ['bin/BAGEL', 'lib/libbagel.%s' % SHLIB_EXT],
+    'dirs': []
+}
+
+moduleclass = 'phys'

d/DFTB+/DFTB+-22.1-intel-2020b.eb

@@ -0,0 +1,86 @@
+# IT4Innovations
+# LK 2022
+
+easyblock = 'CMakeMake'
+
+name = 'DFTB+'
+version = '22.1'
+
+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': '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
+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"'
+# 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'

t/tblite/tblite-0.2.1-intel-2020b.eb

@@ -0,0 +1,23 @@
+# IT4Innovations 2022
+# JK
+
+easyblock = 'CMakeMake'
+
+name = 'tblite'
+version = '0.2.1'
+
+homepage = 'http://www.example.com'
+description = """This project is an effort to create a library implementation of the extended tight binding (xTB) Hamiltonian which can be shared between xtb and dftb+. The current state of this project should be considered as highly experimental."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'optarch': 'march=core-avx2'}
+
+source_urls = ['https://github.com/tblite/tblite/archive/refs/tags/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['8b803f636685f862097952e7b5e6d0903f6c91b1534c5750664c7ab42a5d4c9a']
+
+builddependencies = [
+    ('CMake', '3.20.1'),
+]
+
+moduleclass = 'lib'

v/VASP/VASP-6.3.0-intel-2021b-mkl=sequential.eb

@@ -12,8 +12,6 @@ description = """The Vienna Ab initio Simulation Package (VASP) is a local_compu
 materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
 from first principles.
 
-Starting from version 6.3.0, we have decided to compile VASP with HDF5 and Wannier90 support.
-
 To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
 
 Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible for verifying your licenses. After succesful verification You will be granted access to VASP in our enviroment."""

v/VASP/VASP-6.3.1-intel-2021b-mkl=sequential.eb

@@ -5,18 +5,16 @@ easyblock = 'MakeCp'
 
 name = 'VASP'
 version = '6.3.1'
-versionsuffix = '-test'
+versionsuffix = '-mkl=sequential'
 
 homepage = 'http://www.vasp.at'
 description = """The Vienna Ab initio Simulation Package (VASP) is a local_computer program for atomic scale
 materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
 from first principles.
 
-This is a customized compilation which includes HDF5 library and an interface to Wannier90.
-
 To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
 
-Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
+Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible for verifying your licenses. After succesful verification You will be granted access to VASP in our enviroment."""
 
 toolchain = {'name': 'intel', 'version': '2021b'}
 toolchainopts = {'pic': True, 'usempi': True}
@@ -24,28 +22,35 @@ toolchainopts = {'pic': True, 'usempi': True}
 # Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
 # how to get access to the code
 sources = ['%(namelower)s.%(version)s.tgz']
-patches = ['VASP-6.3.1-HDF5-WANNIER.patch']
+patches = ['VASP-6.3.1-intel-2021b-cluster-independent.patch']
 checksums = [
     '113db53c4346287c89982f52887a65d12d246e38de7ccd024e44499c4774dc66',  # vasp.6.3.1.tgz
-    '5da3eda9adbf29554070f839fe770a7b64494a3e60d2fd1040d577a620fa046d',  # VASP-6.3.1-HDF5-WANNIER.patch
+    # VASP-6.3.1-intel-2021b-cluster-independent.patch
+    '074393cb052982469e2b8d67363f69807b75584564b1bd2e51eaf56085d3951c',
 ]
 
+# cluster independent settings - Wannier90 and HDF5 settings, FFLAGS etc.
 dependencies = [
     ('HDF5', '1.12.1', '-parallel'),
     ('Wannier90', '3.1.0', '-serial'),
 ]
 
+# copy over makefile.include for intel toolchain
 prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
 
-# AMD/intel cpu
-#import os
-#if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
-#   prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '   
+# Cluster specific options!
+# check for each VASP version to make sure it's consistent
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    prebuildopts += 'sed -i -e "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=core-avx2|" makefile.include && '
+    prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
+else:
+    prebuildopts += 'sed -i -e "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=xHost|" makefile.include && '
 
 # VASP uses LIBS as a list of folders
 prebuildopts += 'unset LIBS && '
 
-buildopts = 'std gam ncl ' # 'BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
+buildopts = ' std gam ncl '
 
 parallel = 1