diff --git a/v/VASP/VASP-6.4.3-intel-2022b.eb b/v/VASP/VASP-6.4.3-intel-2022b.eb new file mode 100644 index 00000000..60afddf7 --- /dev/null +++ b/v/VASP/VASP-6.4.3-intel-2022b.eb @@ -0,0 +1,60 @@ +# IT4Innovations +# LK 2024 + +easyblock = 'MakeCp' + +name = 'VASP' +version = '6.4.3' + +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': '2022b'} + +# 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-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch'] +checksums = [ + {'vasp.%(version)s.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'}, + {'VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch': + '2991eb38d138f4066164d185968f37ad9ab88ec00ce80e7cfe9f095dffa115b5'}, +] + +# 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', '1.14.0'), + ('Wannier90', '3.1.0', '-serial'), +] + +prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && ' + +# AMD/Intel CPU switch - We set xHost by default; change it to -march=core-avx2 when necessary +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' diff --git a/v/VASP/VASP-6.4.3-intel-2023b.eb b/v/VASP/VASP-6.4.3-intel-2023b.eb index ceb63251..a73e39ad 100644 --- a/v/VASP/VASP-6.4.3-intel-2023b.eb +++ b/v/VASP/VASP-6.4.3-intel-2023b.eb @@ -1,5 +1,5 @@ -# IT4Innovations 2023 -# L 2024 +# IT4Innovations +# LK 2024 easyblock = 'MakeCp' @@ -17,16 +17,15 @@ To use VASP, you need an academic license from University of Vienna. Follow the 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': '2023b'} -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-6.3.2-intel-2021b-adjust-makefile.patch'] +patches = ['VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch'] checksums = [ - {'vasp.6.4.3.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'}, - {'VASP-6.3.2-intel-2021b-adjust-makefile.patch': - '007efcd2c0ba05145615c6df21726d6f95460fae2ed7f7478349f09e14023676'}, + {'vasp.%(version)s.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'}, + {'VASP-%(version)s-NVHPC-24.3-CUDA-12.3.0-adjust-makefile.patch': + '2991eb38d138f4066164d185968f37ad9ab88ec00ce80e7cfe9f095dffa115b5'}, ] # use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29