diff --git a/v/VASP/VASP-5.4.4-intel-2020a.eb b/v/VASP/VASP-5.4.4-intel-2020a.eb new file mode 100644 index 00000000..d6cc127d --- /dev/null +++ b/v/VASP/VASP-5.4.4-intel-2020a.eb @@ -0,0 +1,62 @@ +# IT4Innovations 2020 +# JK LK + +easyblock = 'MakeCp' + +name = 'VASP' +version = '5.4.4' + +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. + +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.""" + +# 'crashes with intel > 2020a' test +toolchain = {'name': 'intel', 'version': '2020a'} +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.tar.gz'] +checksums = ['5bd2449462386f01e575f9adf629c08cb03a13142806ffb6a71309ca4431cfb3'] + +prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && ' + +# remove mkl flag (FCL) to prevent mixing dynamic libs with the static libs in +# LIBBLACS/SCALAPACK +prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && ' + +# OFLAG = -O2 -xAVX +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 fft3dlib.o fftw3d.o|\\1 fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && ' +prebuildopts += 'sed -i "s|\(FFLAGS\s\+=\) -assume byterecl -w|\\1 -FR -assume byterecl|" makefile.include && ' +prebuildopts += 'sed -i "s|\(BLAS\s\+=\)|\\1 -mkl=sequential|" makefile.include && ' + +# AMD/intel cpu +import os +if os.environ.get("CLUSTERNAME") in ["KAROLINA"]: + 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 = 'phys' diff --git a/y/Yambo/Yambo-5.1.0-intel-2021a.eb b/y/Yambo/Yambo-5.1.0-intel-2021a.eb index 7960b6f1..7b63148f 100644 --- a/y/Yambo/Yambo-5.1.0-intel-2021a.eb +++ b/y/Yambo/Yambo-5.1.0-intel-2021a.eb @@ -26,11 +26,11 @@ sources = [ 'filename': '0.0.2.tar.gz', 'extract_cmd': 'tar --strip-components=1 -xzf %s -C yambo-%(version)s/lib/yambo/', }, - { - 'source_urls': ['https://github.com/yambo-code/yambo/files/783150/'], - 'filename': 'libxc-2.2.3.tar.gz', - 'extract_cmd': local_copy_cmd_pattern, - }, +# { +# 'source_urls': ['https://github.com/yambo-code/yambo/files/783150/'], +# 'filename': 'libxc-2.2.3.tar.gz', +# 'extract_cmd': local_copy_cmd_pattern, +# }, { 'source_urls': ['https://github.com/yambo-code/yambo/files/962173/'], 'filename': 'iotk-y1.2.2.tar.gz', @@ -40,7 +40,7 @@ sources = [ checksums = [ 'ce8d4af0f29e996f797a5823ee70b559dc8cc6ed5cc59eadb9a0abbe20ebf04f', # 5.1.0.tar.gz 'cac7e4bf93e16d3cdf640d034e15854455a08dad796aece3cad5c7c491a68a59', # 0.0.2.tar.gz - '2f2b00b77a75c7fe8fe3f3ae70700cf28a09ff8d0ce791e47980ff7f9cde68e7', # libxc-2.2.3.tar.gz +# '2f2b00b77a75c7fe8fe3f3ae70700cf28a09ff8d0ce791e47980ff7f9cde68e7', # libxc-2.2.3.tar.gz 'c0a4eb19f3e885d83d7afa52eb90658fba7cb1cb6e66049866a98dcc980de543', # iotk-y1.2.2.tar.gz ] @@ -63,6 +63,7 @@ configopts += '--with-netcdf-path="$EBROOTNETCDF" ' configopts += '--with-netcdff-path="$EBROOTNETCDFMINFORTRAN" ' configopts += '--with-hdf5-path="$HDF5_DIR" ' +prebuildopts = ' FC=mpiifort F77=mpiifort CC=mpiicc ' buildopts = 'all' parallel = 1