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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
This commit is contained in:
Jakub Kropacek
easybuild
parent
78029240ff
commit
15473f1373
49
f/Forge/Forge-22.0.2.eb
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49
f/Forge/Forge-22.0.2.eb
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# IT4Innovations 2020
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# !!! --include-easyblocks /apps/easybuild/it4i-easyblocks/easyblocks/a/allineabase.py !!!
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# LK
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easyblock = 'AllineaBase'
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name = 'Forge'
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version = "22.0.2"
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homepage = 'http://www.allinea.com/products/develop-allinea-forge'
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description = """Allinea Forge is the local_complete toolsuite for software development
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- with everything needed to debug, profile, optimize, edit and build C, C++
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and FORTRAN applications on Linux for high performance - from single threads through
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to local_complex parallel HPC codes with MPI, OpenMP, threads or CUDA.
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"""
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toolchain = SYSTEM
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source_urls = [
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# Use manually downloaded sources
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# http://content.allinea.com/downloads/allinea-reports-latest-Redhat-6.0-x86_64.tar
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# and rename it to format %(namelower)s-%(version)s.tar, so
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# forge-7.0.4.tar.
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]
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sources = ['arm-forge-%(version)s-linux-x86_64.tar']
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checksums = ['3db0c3993d1db617f850c48d25c9239f06a018c895ea305786a7ad836a44496d']
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skipsteps = ['configure', 'build']
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postinstallcmds = [
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'ln -s /apps/licenses/Arm/Licence %(installdir)s/licences/Licence.16312',
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'ln -s /apps/licenses/PerformanceReports/Licence %(installdir)s/licences/Licence.16313',
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]
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sanity_check_paths = {
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'files': [
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'bin/ddt-client',
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'bin/map',
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'bin/ddt',
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#'bin/ddt-debugger',
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#'bin/ddt-debugger-ll',
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#'bin/ddt-debugger-mps',
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'bin/ddt-mpirun',
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'bin/forge',
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'bin/make-profiler-libraries'],
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'dirs': ['lib'],
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}
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moduleclass = 'debugger'
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60
o/OpenMolcas/OpenMolcas-22.06-intel-2020b-Python-3.8.6.eb
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o/OpenMolcas/OpenMolcas-22.06-intel-2020b-Python-3.8.6.eb
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# IT4Innovations
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# LK 2021
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easyblock = 'CMakeMake'
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name = 'OpenMolcas'
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version = '22.06'
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versionsuffix = '-Python-3.8.6'
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homepage = "https://gitlab.com/Molcas/OpenMolcas"
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description = "OpenMolcas is a quantum chemistry software package"
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toolchain = {'name': 'intel', 'version': '2020b'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'opt': '03'}
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else:
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toolchainopts = {'usempi': True}
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source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s/']
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sources = ["OpenMolcas-v%(version)s.tar.gz"]
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patches = ['OpenMolcas-21.06_mcpdft_deps.patch']
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checksums = [
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'45daca1e6465d59a43479d5509315bca9c19dedbb0a2d4bb4f26f0b443b7670d', # OpenMolcas-v22.06.tar.gz
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'708763e060aa0174bbe9c0cc336b509fbf492066465908dd919452836a7a793a', # OpenMolcas-21.06_mcpdft_deps.patch
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]
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dependencies = [
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('GlobalArrays', '5.8'),
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('HDF5', '1.10.6', '-parallel'),
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('Python', '3.8.6', ''),
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('CheMPS2', '1.8.9'),
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]
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builddependencies = [('CMake', '3.18.4', '', True)]
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separate_build_dir = True
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preconfigopts = 'GAROOT=$EBROOTGLOBALARRAYS'
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configopts = '-DLINALG=MKL -DMKLROOT=$EBROOTIMKL/mkl -DMPI=ON -DGA=ON -DBUILD_SHARED_LIBS=ON -DTOOLS=ON -DFDE=ON '
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configopts += '-DCHEMPS2=ON -DCHEMPS2_DIR=$EBROOTCHEMPS2/bin'
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modextravars = {
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'MOLCAS': '%(installdir)s',
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'MOLCAS_DRIVER': '%(installdir)s/sbin/pymolcas',
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'MOLCAS_SOURCE': '%(installdir)s',
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}
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sanity_check_paths = {
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'files': ['lib/libmolcas.so', 'bin/alaska.exe', 'bin/casvb.exe', 'bin/cht3.exe', 'bin/espf.exe', 'bin/gateway.exe',
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'bin/gugaci.exe', 'bin/last_energy.exe', 'bin/mbpt2.exe', 'bin/mcpdft.exe', 'bin/mrci.exe',
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'bin/qmstat.exe', 'bin/rassi.exe', 'bin/seward.exe', 'bin/vibrot.exe', 'bin/averd.exe', 'bin/ccsdt.exe',
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'bin/cpf.exe', 'bin/expbas.exe', 'bin/genano.exe', 'bin/gugadrt.exe', 'bin/localisation.exe',
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'bin/mckinley.exe', 'bin/motra.exe', 'bin/numerical_gradient.exe', 'bin/quater.exe', 'bin/rpa.exe',
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'bin/slapaf.exe', 'bin/caspt2.exe', 'bin/chcc.exe', 'bin/dynamix.exe', 'bin/ffpt.exe', 'bin/guessorb.exe',
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'bin/guga.exe', 'bin/loprop.exe', 'bin/mclr.exe', 'bin/mpprop.exe', 'bin/parnell.exe', 'bin/rasscf.exe',
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'bin/scf.exe', 'bin/surfacehop.exe', 'sbin/help_basis'],
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'dirs': ['data/', 'basis_library/'],
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}
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moduleclass = 'chem'
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@ -11,8 +11,6 @@ description = """The Vienna Ab initio Simulation Package (VASP) is a local compu
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materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
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from first principles.
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This is a customized compilation which includes HDF5 library and an interface to Wannier90.
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To use VASP, you need an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
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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."""
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@ -25,6 +23,8 @@ toolchainopts = {'pic': True, 'usempi': True}
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sources = ['%(namelower)s.%(version)s.tgz']
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checksums = ['113db53c4346287c89982f52887a65d12d246e38de7ccd024e44499c4774dc66']
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# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
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# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90.
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dependencies = [
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('HDF5', '1.12.1', '-parallel'),
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('Wannier90', '3.1.0', '-serial'),
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@ -32,20 +32,15 @@ dependencies = [
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prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
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# AMD/intel cpu
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
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# OFLAG = -O2 -xAVX
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# OFLAG = -O2 -xAVX
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prebuildopts += 'sed -i "s|\(OFLAG\s\+=\) -O2|\\1 -O3 -ip -march=xHost|" makefile.include && '
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# objects add MKLROOT
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# OBJECTS, FFLAGS and MKLROOT
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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 && '
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prebuildopts += 'sed -i "s|\(FFLAGS\s\+=\) -assume byterecl -w|\\1 -FR -assume byterecl|" makefile.include && '
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prebuildopts += 'sed -i "s|\(MKLROOT\s\+?=\) /path/to/your/mkl/installation|\\1 ${MKLROOT}|" makefile.include && '
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# HDF5-support
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# HDF5 support
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prebuildopts += 'sed -i "/DVASP_HDF5/,+s|^#||" makefile.include && '
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prebuildopts += 'sed -i "s|#\(HDF5_ROOT\s\+?=\) /path/to/your/hdf5/installation|\\1 ${EBROOTHDF5}|" makefile.include && '
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prebuildopts += 'sed -i "/L\$(HDF5_ROOT)\/lib -lhdf5_fortran/,+s|^#||" makefile.include && '
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@ -56,6 +51,13 @@ prebuildopts += 'sed -i "/DVASP2WANNIER90/,+s|^#||" makefile.include && '
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prebuildopts += 'sed -i "s|#\(WANNIER90_ROOT\s\+?=\) /path/to/your/wannier90/installation|\\1 ${EBROOTWANNIER90}|" makefile.include && '
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prebuildopts += 'sed -i "/L\$(WANNIER90_ROOT)\/lib -lwannier/,+s|^#||" makefile.include && '
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# AMD/intel cpu
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
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prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && '
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# VASP uses LIBS as a list of folders
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prebuildopts += 'unset LIBS && '
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