diff --git a/a/ANSYS/ANSYS-21.2-intel-2020b-alamerini.eb b/a/ANSYS/ANSYS-21.2-intel-2020b-alamerini.eb new file mode 100644 index 00000000..ba09def6 --- /dev/null +++ b/a/ANSYS/ANSYS-21.2-intel-2020b-alamerini.eb @@ -0,0 +1,27 @@ +# IT4Innovations +# LK 2021 + +name = 'ANSYS' +version = '21.2' +versionsuffix = '-alamerini' + +homepage = 'http://www.ansys.com' +description = """ANSYS simulation software enables organizations to confidently predict + how their products will operate in the real world. We believe that every product is + a promise of something greater. """ + +toolchain = {'name': 'intel', 'version': '2020b'} + +# create a zip file from the 3 install iso files. +# make sure all files of the iso's are in the same directory. +sources = ['ansys-%(version)s.tar.gz'] + +dependencies = [ + ('libGLU', '9.0.1'), +] + +import os +license_server = os.getenv('EB_ANSYS_LICENSE_SERVER', '150.217.19.70') +license_server_port = os.getenv('EB_ANSYS_LICENSE_SERVER_PORT', '2335:1085') + +moduleclass = 'tools' diff --git a/h/HyperQueue/HyperQueue-0.6.0.eb b/h/HyperQueue/HyperQueue-0.6.0.eb new file mode 100644 index 00000000..8a8a2ece --- /dev/null +++ b/h/HyperQueue/HyperQueue-0.6.0.eb @@ -0,0 +1,24 @@ +# IT4Innovations +# LK 2021 + +easyblock = 'PackedBinary' + +name = 'HyperQueue' +version = '0.6.0' + +homepage = 'https://it4innovations.github.io/hyperqueue/' +description = """HyperQueue lets you build a computation plan consisting of a large amount of tasks and then execute it transparently over a system like SLURM/PBS. It dynamically groups jobs into SLURM/PBS jobs and distributes them to fully utilize allocated notes. You thus do not have to manually aggregate your tasks into SLURM/PBS jobs.""" + +toolchain = SYSTEM + +source_urls = ['https://github.com/It4innovations/hyperqueue/releases/download/v%(version)s/'] +sources = ['hq-v%(version)s-linux-x86.tar.gz'] +checksums = ['7a5050c8179d061fd98c9ac26a767222'] + +sanity_check_paths = { + 'files': ['hq'], + 'dirs': [], +} + + +moduleclass = 'devel' diff --git a/p/PSI4/PSI4-1.3.2-intel-2020a-Python-3.8.2-karolina.eb b/p/PSI4/PSI4-1.3.2-intel-2020a-Python-3.8.2-karolina.eb index dee130ac..60eeb7df 100644 --- a/p/PSI4/PSI4-1.3.2-intel-2020a-Python-3.8.2-karolina.eb +++ b/p/PSI4/PSI4-1.3.2-intel-2020a-Python-3.8.2-karolina.eb @@ -39,7 +39,7 @@ builddependencies = [ configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF ' # Install python mudule to the standard location instead of lib -configopts += '-DPYMOD_INSTALL_LIBDIR=/python3.7/site-packages ' +configopts += '-DPYMOD_INSTALL_LIBDIR=/python3.8/site-packages ' # Add bundled (downloaded) packages # -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON -DENABLE_CheMPS2=ON ' @@ -50,6 +50,25 @@ configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2 # runtest = '-L smoke' runtest = False -modextrapaths = {'PYTHONPATH': 'lib/python3.7/site-packages'} +exts_defaultclass = 'PythonPackage' +exts_filter = ("python -c 'import %(ext_name)s'", '') +exts_default_options = { + 'source_urls': [PYPI_SOURCE], + 'download_dep_fail': True, + 'use_pip': True, +} + +exts_list = [ + ('pydantic', '0.26', { + 'checksums': ['dab99d3070e040b8b2e987dfbe237350ab92d5d57a22d4e0e268ede2d85c7964'], + }), + ('Pint', '0.9', { + 'checksums': ['32d8a9a9d63f4f81194c0014b3b742679dce81a26d45127d9810a68a561fe4e2'], + }), +] + +modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} + +sanity_check_commands = ["python -c 'import psi4'"] moduleclass = 'chem'