Merge branch 'it4i-barbora'

new file:   p/PySCF/PySCF-2.8.0-foss-2021a.eb

m/mpi4pyscf/mpi4pyscf-0.3.1-foss-2021a-Python-3.9.5-PySCF-2.8.0.eb

@@ -0,0 +1,30 @@
+# IT4Innovations
+# PH 2025
+
+easyblock = 'PackedBinary'
+
+name = 'mpi4pyscf'
+version = '0.3.1'
+versionsuffix = "PySCF-2.8.0"
+
+homepage = 'https://github.com/pyscf/mpi4pyscf'
+description = """mpi4pyscf is a plugin for PySCF which enables MPI (Message Passing Interface) parallelism."""
+
+toolchain = {'name': 'foss', 'version': '2021a'}
+
+# clone from github and create an archive
+# instalace akorat prekopiruje f2py binarky :D
+sources = [SOURCE_TAR_GZ]
+extract_sources = True
+
+dependencies = [
+    ('Python', '3.9.5'),
+    ('mpi4py',  '3.1.3'),
+    ('PySCF', '2.8.0'),
+]
+
+skipsteps = ['sanitycheck']
+#modextrapaths = {'PYTHONPATH': 'mpi4pyscf'}
+modextrapaths = {'PYTHONPATH': ''}
+
+moduleclass = 'mpi'

p/PySCF/PySCF-2.8.0-foss-2021a.eb

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+# IT4Innovations
+# PH 2025
+
+easyblock = 'CMakeMakeCp'
+
+name = 'PySCF'
+version = '2.8.0'
+
+homepage = 'http://www.pyscf.org'
+description = "PySCF is an open-source collection of electronic structure modules powered by Python."
+
+toolchain = {'name': 'foss', 'version': '2021a'}
+
+source_urls = ['https://github.com/pyscf/pyscf/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['f53ea72b25f64cc7a3345b6f1b6e3a30c1cbf550252324731a2192dafe891149']
+
+builddependencies = [('CMake', '3.20.1')]
+
+dependencies = [
+    ('Python', '3.9.5'),
+    ('SciPy-bundle', '2021.05'),  # for numpy, scipy
+    ('h5py', '3.2.1'),
+    ('libcint', '4.4.0'),
+    ('libxc', '5.1.5'),
+    ('XCFun', '2.1.1'),
+]
+
+start_dir = 'pyscf/lib'
+
+separate_build_dir = True
+
+configopts = "-DBUILD_LIBCINT=OFF -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF"
+
+prebuildopts = "export PYSCF_INC_DIR=$EBROOTQCINT/include:$EBROOTLIBXC/lib && "
+
+files_to_copy = ['pyscf']
+
+sanity_check_paths = {
+    'files': ['pyscf/__init__.py'],
+    'dirs': ['pyscf/data', 'pyscf/lib'],
+}
+
+sanity_check_commands = ["python -c 'import pyscf'"]
+
+modextrapaths = {'PYTHONPATH': ''}
+
+moduleclass = 'chem'

v/VASP/VASP-6.3.1-intel-2021b-Cc4s.eb

@@ -0,0 +1,79 @@
+# IT4Innovations
+# LK 2025
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.3.1'
+versionsuffix = '-Cc4s'
+
+homepage = 'http://www.vasp.at'
+docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
+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.
+
+To use VASP, you need an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
+
+Please send us a list of authorized users and their IDs for which you need access (use only http://support.it4i.cz/rt). We are responsible for verifying your licenses."""
+
+toolchain = {'name': 'intel', 'version': '2021b'}
+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-Cc4s.tar.gz']
+checksums = ['4e497d11aea1c237a2026cc735fadb39f21281a7bdfe80728faa94784a4fcedd']
+
+# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
+# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90. 
+dependencies = [
+    ('HDF5', '1.12.1', '-parallel'),
+    ('Wannier90', '3.1.0', '-serial'),
+]
+
+prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
+
+# OFLAG to -O3 -march
+prebuildopts += 'sed -i "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=xHost|" makefile.include && '
+
+# OBJECTS, FFLAGS and MKLROOT
+prebuildopts += 'sed -i "s|\(OBJECTS\s\+=\) fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o|\\1 fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o ${EBROOTIMKLMINFFTW}/lib/libfftw3xf_intel.a|" makefile.include && '
+prebuildopts += 'sed -i "s|\(FFLAGS\s\+=\) -assume byterecl -w|\\1 -FR -assume byterecl|" makefile.include && '
+prebuildopts += 'sed -i "s|\(MKLROOT\s\+?=\) /path/to/your/mkl/installation|\\1 ${MKLROOT}|" makefile.include && '
+
+# HDF5 support
+prebuildopts += 'sed -i "/DVASP_HDF5/,+s|^#||" makefile.include && '
+prebuildopts += 'sed -i "s|#\(HDF5_ROOT\s\+?=\) /path/to/your/hdf5/installation|\\1 ${EBROOTHDF5}|" makefile.include && '
+prebuildopts += 'sed -i "/L\$(HDF5_ROOT)\/lib -lhdf5_fortran/,+s|^#||" makefile.include && '
+prebuildopts += 'sed -i "/I\$(HDF5_ROOT)\/include/,+s|^#||" makefile.include && '
+
+# Wannier90 interface
+prebuildopts += 'sed -i "/DVASP2WANNIER90/,+s|^#||" makefile.include && '
+prebuildopts += 'sed -i "s|#\(WANNIER90_ROOT\s\+?=\) /path/to/your/wannier90/installation|\\1 ${EBROOTWANNIER90}|" makefile.include && '
+prebuildopts += 'sed -i "/L\$(WANNIER90_ROOT)\/lib -lwannier/,+s|^#||" makefile.include && '
+
+# AMD/intel cpu
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
+    prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && '
+
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+buildopts = 'std gam ncl '
+
+parallel = 1
+
+files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
+    'dirs': []
+}
+
+modluafooter = 'add_property("state","license")'
+
+moduleclass = 'chem'