From 15473f13735c46436b25046245416f1dcaae02cd Mon Sep 17 00:00:00 2001 From: Jakub Kropacek Date: Wed, 29 Jun 2022 15:27:44 +0200 Subject: [PATCH] new file: f/Forge/Forge-22.0.2.eb new file: o/OpenMolcas/OpenMolcas-22.06-intel-2020b-Python-3.8.6.eb new file: v/VASP/VASP-6.3.1-intel-2021b.eb deleted: v/VASP/VASP-6.3.1-intel-2021b-new.eb --- f/Forge/Forge-22.0.2.eb | 49 +++++++++++++++ ...enMolcas-22.06-intel-2020b-Python-3.8.6.eb | 60 +++++++++++++++++++ ...2021b-new.eb => VASP-6.3.1-intel-2021b.eb} | 22 +++---- 3 files changed, 121 insertions(+), 10 deletions(-) create mode 100644 f/Forge/Forge-22.0.2.eb create mode 100644 o/OpenMolcas/OpenMolcas-22.06-intel-2020b-Python-3.8.6.eb rename v/VASP/{VASP-6.3.1-intel-2021b-new.eb => VASP-6.3.1-intel-2021b.eb} (87%) diff --git a/f/Forge/Forge-22.0.2.eb b/f/Forge/Forge-22.0.2.eb new file mode 100644 index 00000000..f07502bc --- /dev/null +++ b/f/Forge/Forge-22.0.2.eb @@ -0,0 +1,49 @@ +# IT4Innovations 2020 +# !!! --include-easyblocks /apps/easybuild/it4i-easyblocks/easyblocks/a/allineabase.py !!! +# LK + +easyblock = 'AllineaBase' + +name = 'Forge' +version = "22.0.2" + +homepage = 'http://www.allinea.com/products/develop-allinea-forge' +description = """Allinea Forge is the local_complete toolsuite for software development +- with everything needed to debug, profile, optimize, edit and build C, C++ +and FORTRAN applications on Linux for high performance - from single threads through +to local_complex parallel HPC codes with MPI, OpenMP, threads or CUDA. +""" + +toolchain = SYSTEM + +source_urls = [ + # Use manually downloaded sources + # http://content.allinea.com/downloads/allinea-reports-latest-Redhat-6.0-x86_64.tar + # and rename it to format %(namelower)s-%(version)s.tar, so + # forge-7.0.4.tar. +] +sources = ['arm-forge-%(version)s-linux-x86_64.tar'] +checksums = ['3db0c3993d1db617f850c48d25c9239f06a018c895ea305786a7ad836a44496d'] + +skipsteps = ['configure', 'build'] + +postinstallcmds = [ + 'ln -s /apps/licenses/Arm/Licence %(installdir)s/licences/Licence.16312', + 'ln -s /apps/licenses/PerformanceReports/Licence %(installdir)s/licences/Licence.16313', +] + +sanity_check_paths = { + 'files': [ + 'bin/ddt-client', + 'bin/map', + 'bin/ddt', + #'bin/ddt-debugger', + #'bin/ddt-debugger-ll', + #'bin/ddt-debugger-mps', + 'bin/ddt-mpirun', + 'bin/forge', + 'bin/make-profiler-libraries'], + 'dirs': ['lib'], +} + +moduleclass = 'debugger' diff --git a/o/OpenMolcas/OpenMolcas-22.06-intel-2020b-Python-3.8.6.eb b/o/OpenMolcas/OpenMolcas-22.06-intel-2020b-Python-3.8.6.eb new file mode 100644 index 00000000..0b971f47 --- /dev/null +++ b/o/OpenMolcas/OpenMolcas-22.06-intel-2020b-Python-3.8.6.eb @@ -0,0 +1,60 @@ +# IT4Innovations +# LK 2021 + +easyblock = 'CMakeMake' +name = 'OpenMolcas' +version = '22.06' +versionsuffix = '-Python-3.8.6' + +homepage = "https://gitlab.com/Molcas/OpenMolcas" +description = "OpenMolcas is a quantum chemistry software package" + +toolchain = {'name': 'intel', 'version': '2020b'} +import os +if os.environ.get("CLUSTERNAME") in ["KAROLINA"]: + toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'opt': '03'} +else: + toolchainopts = {'usempi': True} + +source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s/'] +sources = ["OpenMolcas-v%(version)s.tar.gz"] +patches = ['OpenMolcas-21.06_mcpdft_deps.patch'] +checksums = [ + '45daca1e6465d59a43479d5509315bca9c19dedbb0a2d4bb4f26f0b443b7670d', # OpenMolcas-v22.06.tar.gz + '708763e060aa0174bbe9c0cc336b509fbf492066465908dd919452836a7a793a', # OpenMolcas-21.06_mcpdft_deps.patch +] + +dependencies = [ + ('GlobalArrays', '5.8'), + ('HDF5', '1.10.6', '-parallel'), + ('Python', '3.8.6', ''), + ('CheMPS2', '1.8.9'), +] + +builddependencies = [('CMake', '3.18.4', '', True)] + +separate_build_dir = True + +preconfigopts = 'GAROOT=$EBROOTGLOBALARRAYS' +configopts = '-DLINALG=MKL -DMKLROOT=$EBROOTIMKL/mkl -DMPI=ON -DGA=ON -DBUILD_SHARED_LIBS=ON -DTOOLS=ON -DFDE=ON ' +configopts += '-DCHEMPS2=ON -DCHEMPS2_DIR=$EBROOTCHEMPS2/bin' + +modextravars = { + 'MOLCAS': '%(installdir)s', + 'MOLCAS_DRIVER': '%(installdir)s/sbin/pymolcas', + 'MOLCAS_SOURCE': '%(installdir)s', +} + +sanity_check_paths = { + 'files': ['lib/libmolcas.so', 'bin/alaska.exe', 'bin/casvb.exe', 'bin/cht3.exe', 'bin/espf.exe', 'bin/gateway.exe', + 'bin/gugaci.exe', 'bin/last_energy.exe', 'bin/mbpt2.exe', 'bin/mcpdft.exe', 'bin/mrci.exe', + 'bin/qmstat.exe', 'bin/rassi.exe', 'bin/seward.exe', 'bin/vibrot.exe', 'bin/averd.exe', 'bin/ccsdt.exe', + 'bin/cpf.exe', 'bin/expbas.exe', 'bin/genano.exe', 'bin/gugadrt.exe', 'bin/localisation.exe', + 'bin/mckinley.exe', 'bin/motra.exe', 'bin/numerical_gradient.exe', 'bin/quater.exe', 'bin/rpa.exe', + 'bin/slapaf.exe', 'bin/caspt2.exe', 'bin/chcc.exe', 'bin/dynamix.exe', 'bin/ffpt.exe', 'bin/guessorb.exe', + 'bin/guga.exe', 'bin/loprop.exe', 'bin/mclr.exe', 'bin/mpprop.exe', 'bin/parnell.exe', 'bin/rasscf.exe', + 'bin/scf.exe', 'bin/surfacehop.exe', 'sbin/help_basis'], + 'dirs': ['data/', 'basis_library/'], +} + +moduleclass = 'chem' diff --git a/v/VASP/VASP-6.3.1-intel-2021b-new.eb b/v/VASP/VASP-6.3.1-intel-2021b.eb similarity index 87% rename from v/VASP/VASP-6.3.1-intel-2021b-new.eb rename to v/VASP/VASP-6.3.1-intel-2021b.eb index bd90ebb8..29b70075 100644 --- a/v/VASP/VASP-6.3.1-intel-2021b-new.eb +++ b/v/VASP/VASP-6.3.1-intel-2021b.eb @@ -11,8 +11,6 @@ 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. -This is a customized compilation which includes HDF5 library and an interface to Wannier90. - 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.""" @@ -25,6 +23,8 @@ toolchainopts = {'pic': True, 'usempi': True} sources = ['%(namelower)s.%(version)s.tgz'] checksums = ['113db53c4346287c89982f52887a65d12d246e38de7ccd024e44499c4774dc66'] +# 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'), @@ -32,20 +32,15 @@ dependencies = [ 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 && ' - -# OFLAG = -O2 -xAVX +# OFLAG = -O2 -xAVX prebuildopts += 'sed -i "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=xHost|" makefile.include && ' -# objects add MKLROOT +# 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 +# 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 && ' @@ -56,6 +51,13 @@ 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 && '