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new file: g/GDAL/GDAL-3.3.1-foss-2021a.eb new file: g/GDRCopy/GDRCopy-2.1-GCCcore-9.3.0-CUDA-11.2.2.eb new file: g/GDRCopy/GDRCopy-2.2-NVHPC-21.2-CUDA-11.2.2.eb new file: j/JUBE/JUBE-2.4.1.eb new file: o/ORCA/ORCA-5.0.0-OpenMPI-4.1.1.eb new file: o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb new file: o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2-devel.eb new file: o/OpenMPI/OpenMPI-4.0.5-GCCcore-9.3.0-CUDA-11.2.2.eb new file: o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-UCX-11.1.0-rc2.eb new file: o/OpenMPI/OpenMPI-4.0.5-NVHPC-21.2-CUDA-11.2.2-test.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.2-CUDA-11.2.2.eb new file: s/Schrodinger/Schrodinger_2021-3_Linux-x86_64.eb new file: s/spirit/spirit-2.1.1-CUDA-10.2.89.eb new file: t/Trim_Galore/Trim_Galore-0.6.6-GCC-10.2.0-Python-2.7.18.eb new file: u/UCX/: new file: u/UCX/UCX-1.11.0-rc1-NVHPC-21.2-CUDA-11.2.2.eb new file: u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2-devel.eb new file: u/UCX/UCX-1.9.0-GCCcore-9.3.0-CUDA-11.2.2.eb modified: u/UCX/UCX-1.9.0-NVHPC-21.2-CUDA-11.2.2.eb new file: u/UCX/UCX-1.9.0-m4.patch new file: v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential.eb new file: y/Yambo/Yambo-5.0.3-intel-2020a.eb
41 lines
1.5 KiB
Plaintext
41 lines
1.5 KiB
Plaintext
# IT4Innovations 2021
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# LK
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easyblock='Binary'
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name = "Schrodinger"
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version = "2021-3"
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versionsuffix = "_Linux-x86_64"
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homepage = 'http://www.schrodinger.com/'
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description = """ Schrödinger aims to provide integrated software solutions and services
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that truly meet its customers’ needs. We want to empower researchers around the world to
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achieve their goals of improving human health and quality of life through advanced local_computational
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techniques that transform the way chemists design local_compounds and materials. """
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toolchain = SYSTEM
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#Schrodinger_Suites_2021-2_Linux-x86_64.tar
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sources = ['%(name)s_Suites_%(version)s%(versionsuffix)s.tar']
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# -d <distribution-dir>... directory containing the install files
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# -m ..................... manual mode (no automatically included modules)
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# -b ..................... batch install
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# -s <SCHRODINGER> ....... installation directory
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# -k <tmpdir> ............ scratch directory
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# -t <thirdparty-dir> .... install directory for third-party modules
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install_cmd = 'tar xfv Schrodinger_Suites_%(version)s%(versionsuffix)s.tar && '
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install_cmd += 'cd Schrodinger_Suites_%(version)s%(versionsuffix)s && '
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install_cmd += './INSTALL -d . -s %(installdir)s -k %(builddir)s -t %(installdir)s/thirdparty -b *'
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modextrapaths = {'SCHRODINGER': ''}
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modextravars = {'SCHROD_LICENSE_FILE': '/apps/licenses/Schrodinger/license.dat'}
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sanity_check_paths = {
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'files': ["maestro", "desmond" ],
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'dirs': ["thirdparty"]
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}
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moduleclass = 'chem'
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