diff --git a/a/apptainer/apptainer-1.1.0.eb b/a/apptainer/apptainer-1.1.0.eb new file mode 100644 index 00000000..705f6497 --- /dev/null +++ b/a/apptainer/apptainer-1.1.0.eb @@ -0,0 +1,49 @@ +# IT4Innovations +# LK 2022 + +# Dokoncit `make install` rucne, nejde bez ROOTa !!! +# /apps/all/Singularity/3.7.0/etc/singularity/singularity.conf nv=yes !!! +# Poslat info na tomas.karasek@vsb.cz o zmene... + +easyblock = 'ConfigureMake' + +name = 'apptainer' +version = '1.1.0' + +homepage = 'https://github.com/apptainer/apptainer' +description = "Apptainer is an open source container platform designed to be simple, fast, and secure. Many container platforms are available, but Apptainer is designed for ease-of-use on shared systems and in high performance computing (HPC) environments." + + +toolchain = SYSTEM + +source_urls = ['https://github.com/apptainer/apptainer/releases/download/v%s/' % version] +sources = ['apptainer-%(version)s.tar.gz'] +checksums = ['3d7a6a39a7989b5e423018615fa26829'] + +builddependencies = [ + ('Go', '1.17.6'), +] + +dependencies = [ + ('squashfs-tools', '4.3'), +] + +osdependencies = [ + ('openssl-devel', 'libssl-dev', 'libopenssl-devel'), +] + +skipsteps = ['configure'] +prebuildopts = './mconfig --prefix=%(installdir)s --without-suid && ' +buildopts = '-C ./builddir' + + +postinstallcmds = [ + 'echo "mksquashfs path = /apps/all/squashfs-tools/4.3/bin" >> %(installdir)s/etc/singularity/singularity.conf', +] + +sanity_check_paths = { + 'files': ['bin/apptainer'], + 'dirs': ['bin', 'etc', 'libexec', 'var'], +} + +moduleclass = 'tools' diff --git a/n/NAMD/NAMD-2.14-intel-2020a.eb b/n/NAMD/NAMD-2.14-intel-2020a.eb new file mode 100644 index 00000000..ec9598a7 --- /dev/null +++ b/n/NAMD/NAMD-2.14-intel-2020a.eb @@ -0,0 +1,34 @@ +# IT4Innovations +# LK 2022 + +name = 'NAMD' +version = '2.14' + +homepage = 'https://www.ks.uiuc.edu/Research/namd/' +description = """NAMD is a parallel molecular dynamics code designed for high-performance simulation of + large biomolecular systems.""" + +toolchain = {'name': 'intel', 'version': '2020a'} +toolchainopts = {'usempi': True, 'openmp': True, 'pic': True} + +source_urls = ['https://www.ks.uiuc.edu/Research/namd/%(version)s/download/946183/'] +sources = ['NAMD_%(version)s_Source.tar.gz'] +patches = ['NAMD-2.14-use_system_mremap_decl.patch'] +checksums = [ + '34044d85d9b4ae61650ccdba5cda4794088c3a9075932392dd0752ef8c049235', # NAMD_2.14_Source.tar.gz + 'a838bd66a8f741247436687bd355c439f3d77542996d96e091b8b6bd0ccc34e2', # NAMD-2.14-use_system_mremap_decl.patch +] + +dependencies = [ + ('Tcl', '8.6.10'), + ('FFTW', '3.3.8'), +] + +# /bin/csh is required by 'config' script +osdependencies = ['tcsh'] + +# Hard to make charm build the mpi version with gcc on POWER, so we don't currently try +charm_arch = 'mpi-linux-x86_64' +charm_extra_cxxflags = '-fpermissive' + +moduleclass = 'chem'