diff --git a/f/Forge/Forge-18.2.3.eb b/archive/f/Forge/Forge-18.2.3.eb similarity index 100% rename from f/Forge/Forge-18.2.3.eb rename to archive/f/Forge/Forge-18.2.3.eb diff --git a/f/Forge/Forge-19.1.1.eb b/archive/f/Forge/Forge-19.1.1.eb similarity index 100% rename from f/Forge/Forge-19.1.1.eb rename to archive/f/Forge/Forge-19.1.1.eb diff --git a/f/Forge/Forge-5.1-43967.eb b/archive/f/Forge/Forge-5.1-43967.eb similarity index 100% rename from f/Forge/Forge-5.1-43967.eb rename to archive/f/Forge/Forge-5.1-43967.eb diff --git a/f/Forge/Forge-6.1.2.eb b/archive/f/Forge/Forge-6.1.2.eb similarity index 100% rename from f/Forge/Forge-6.1.2.eb rename to archive/f/Forge/Forge-6.1.2.eb diff --git a/f/Forge/Forge-7.0.0.eb b/archive/f/Forge/Forge-7.0.0.eb similarity index 100% rename from f/Forge/Forge-7.0.0.eb rename to archive/f/Forge/Forge-7.0.0.eb diff --git a/f/Forge/Forge-7.0.1.eb b/archive/f/Forge/Forge-7.0.1.eb similarity index 100% rename from f/Forge/Forge-7.0.1.eb rename to archive/f/Forge/Forge-7.0.1.eb diff --git a/f/Forge/Forge-7.0.2.eb b/archive/f/Forge/Forge-7.0.2.eb similarity index 100% rename from f/Forge/Forge-7.0.2.eb rename to archive/f/Forge/Forge-7.0.2.eb diff --git a/f/Forge/Forge-7.0.3.eb b/archive/f/Forge/Forge-7.0.3.eb similarity index 100% rename from f/Forge/Forge-7.0.3.eb rename to archive/f/Forge/Forge-7.0.3.eb diff --git a/f/Forge/Forge-7.0.4.eb b/archive/f/Forge/Forge-7.0.4.eb similarity index 100% rename from f/Forge/Forge-7.0.4.eb rename to archive/f/Forge/Forge-7.0.4.eb diff --git a/f/Forge/Forge-7.0.5.eb b/archive/f/Forge/Forge-7.0.5.eb similarity index 100% rename from f/Forge/Forge-7.0.5.eb rename to archive/f/Forge/Forge-7.0.5.eb diff --git a/f/Forge/Forge-7.0.6.eb b/archive/f/Forge/Forge-7.0.6.eb similarity index 100% rename from f/Forge/Forge-7.0.6.eb rename to archive/f/Forge/Forge-7.0.6.eb diff --git a/f/Forge/Forge-7.1.eb b/archive/f/Forge/Forge-7.1.eb similarity index 100% rename from f/Forge/Forge-7.1.eb rename to archive/f/Forge/Forge-7.1.eb diff --git a/b/BEEF/BEEF-0.1.1-intel-2018a.eb b/b/BEEF/BEEF-0.1.1-intel-2018a.eb new file mode 100644 index 00000000..005c9c2e --- /dev/null +++ b/b/BEEF/BEEF-0.1.1-intel-2018a.eb @@ -0,0 +1,28 @@ +# IT4Innovations 2020 +# LK + +easyblock = 'ConfigureMake' + +name = 'BEEF' +version = '0.1.1' + +homepage = 'http://suncat.stanford.edu/facility/software/functional' +description = """BEEF is a library-based implementation of the Bayesian +Error Estimation Functional, suitable for linking against by Fortran- +or C-based DFT codes. A description of BEEF can be found at +http://dx.doi.org/10.1103/PhysRevB.85.235149.""" + +toolchain = {'name': 'intel', 'version': '2020a'} +toolchainopts = {'openmp': False, 'usempi': False} + +source_urls = ['https://confluence.slac.stanford.edu/download/attachments/146704476'] +sources = ['libbeef-%(version)s.tar.gz'] + +configopts = 'CC="$CC"' + +sanity_check_paths = { + 'files': ['bin/bee', 'lib/libbeef.a'], + 'dirs': [], +} + +moduleclass = 'chem' diff --git a/b/BEEF/BEEF-0.1.1-intel-2019a.eb b/b/BEEF/BEEF-0.1.1-intel-2019a.eb new file mode 100644 index 00000000..2dc3b366 --- /dev/null +++ b/b/BEEF/BEEF-0.1.1-intel-2019a.eb @@ -0,0 +1,28 @@ +# IT4Innovations 2020 +# LK + +easyblock = 'ConfigureMake' + +name = 'BEEF' +version = '0.1.1' + +homepage = 'http://suncat.stanford.edu/facility/software/functional' +description = """BEEF is a library-based implementation of the Bayesian +Error Estimation Functional, suitable for linking against by Fortran- +or C-based DFT codes. A description of BEEF can be found at +http://dx.doi.org/10.1103/PhysRevB.85.235149.""" + +toolchain = {'name': 'intel', 'version': '2019a'} +toolchainopts = {'openmp': False, 'usempi': False} + +source_urls = ['https://confluence.slac.stanford.edu/download/attachments/146704476'] +sources = ['libbeef-%(version)s.tar.gz'] + +configopts = 'CC="$CC"' + +sanity_check_paths = { + 'files': ['bin/bee', 'lib/libbeef.a'], + 'dirs': [], +} + +moduleclass = 'chem' diff --git a/b/BEEF/BEEF-0.1.1-intel-2020.eb b/b/BEEF/BEEF-0.1.1-intel-2020.eb new file mode 100644 index 00000000..2f94e9f0 --- /dev/null +++ b/b/BEEF/BEEF-0.1.1-intel-2020.eb @@ -0,0 +1,28 @@ +# IT4Innovations 2020 +# LK + +easyblock = 'ConfigureMake' + +name = 'BEEF' +version = '0.1.1' + +homepage = 'http://suncat.stanford.edu/facility/software/functional' +description = """BEEF is a library-based implementation of the Bayesian +Error Estimation Functional, suitable for linking against by Fortran- +or C-based DFT codes. A description of BEEF can be found at +http://dx.doi.org/10.1103/PhysRevB.85.235149.""" + +toolchain = {'name': 'intel', 'version': '2018a'} +toolchainopts = {'openmp': False, 'usempi': False} + +source_urls = ['https://confluence.slac.stanford.edu/download/attachments/146704476'] +sources = ['libbeef-%(version)s.tar.gz'] + +configopts = 'CC="$CC"' + +sanity_check_paths = { + 'files': ['bin/bee', 'lib/libbeef.a'], + 'dirs': [], +} + +moduleclass = 'chem' diff --git a/f/Forge/Forge-20.1.1.eb b/f/Forge/Forge-20.1.1.eb index 30bd1146..36b8c898 100644 --- a/f/Forge/Forge-20.1.1.eb +++ b/f/Forge/Forge-20.1.1.eb @@ -1,5 +1,7 @@ # IT4Innovations 2020 # !!! --include-easyblocks /apps/easybuild/it4i-easyblocks/easyblocks/a/allineabase.py !!! +# LK + easyblock = 'AllineaBase' name = 'Forge' @@ -25,7 +27,8 @@ sources = ['arm-forge-20.1.1-Redhat-7.0-x86_64.tar'] skipsteps = ['configure', 'build'] postinstallcmds = [ - 'ln -s /apps/licenses/Allinea/Licence %(installdir)s/licences/Licence', + '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 = { diff --git a/t/TRIQS-hubbardI/TRIQS-hubbardI-3.0.0-foss-2020a-Python-3.8.2.eb b/t/TRIQS-hubbardI/TRIQS-hubbardI-3.0.0-foss-2020a-Python-3.8.2.eb new file mode 100644 index 00000000..df452e50 --- /dev/null +++ b/t/TRIQS-hubbardI/TRIQS-hubbardI-3.0.0-foss-2020a-Python-3.8.2.eb @@ -0,0 +1,57 @@ +# JH 2020 + +easyblock = 'CMakeMake' + +name = 'TRIQS-hubbardI' +version = '3.0.0' +versionsuffix = '-Python-%(pyver)s' + +homepage = 'https://triqs.github.io/hubbardI' +description = """ + TRIQS (Toolbox for Research on Interacting Quantum Systems) is a + scientific project providing a set of C++ and Python libraries to + develop new tools for the study of interacting quantum systems. + + hubbardI = An application using TRIQS to implement a Hubbard-I solver. +""" + +docurls = ['https://triqs.github.io/hubbardI/%(version_major_minor)s.x/'] +software_license = 'LicenseGPLv3' + +toolchain = {'name': 'foss', 'version': '2020a'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = ['https://github.com/TRIQS/hubbardI/archive'] +sources = ['%(version)s.tar.gz'] + +dependencies = [ + ('Python', '3.8.2'), + ('TRIQS', '3.0.0', versionsuffix), + ('NFFT', '3.5.2') +] + +builddependencies = [ + ('CMake', '3.16.4') +] + +separate_build_dir = True + +runtest = 'test' + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib', 'lib/python%(pyshortver)s/site-packages', 'share'], +} + +sanity_check_commands = ["python -c 'import triqs_hubbardI'"] + +modextrapaths = { + 'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages', + 'CMAKE_PREFIX_PATH': 'lib/cmake/triqs_hubbardI', +} +modextravars = { + 'TRIQS_HUBBARDI_ROOT': '%(installdir)s', + 'TRIQS_HUBBARDI_VERSION': '%(version)s', +} + +moduleclass = 'phys'