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adding easyconfigs: ORCA-6.0.1-gompi-2023b.eb
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name = 'ORCA' | ||
version = '6.0.1' | ||
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homepage = 'https://orcaforum.kofo.mpg.de' | ||
description = """ | ||
ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum | ||
chemistry with specific emphasis on spectroscopic properties of open-shell | ||
molecules. It features a wide variety of standard quantum chemical methods | ||
ranging from semiempirical methods to DFT to single- and multireference | ||
correlated ab initio methods. It can also treat environmental and relativistic | ||
effects.""" | ||
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toolchain = {'name': 'gompi', 'version': '2023b'} | ||
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download_instructions = "Shared build of ORCA: download from https://orcaforum.kofo.mpg.de" | ||
# mostly dynamically linked (SCALAPACK, OpenBLAS are still embedded) | ||
sources = ['%%(namelower)s_%s_linux_%%(orcaarch)s_shared_openmpi416.tar.xz' % version.replace('.', '_')] | ||
checksums = [ | ||
# orca_6_0_0_linux_x86-64_shared_openmpi416.tar.xz | ||
'5e9b49588375e0ce5bc32767127cc725f5425917804042cdecdfd5c6b965ef61' | ||
] | ||
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moduleclass = 'chem' |