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adding easyconfigs: ORCA-6.0.1-gompi-2023b.eb
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smokhov committed Jan 8, 2025
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23 changes: 23 additions & 0 deletions easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b.eb
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name = 'ORCA'
version = '6.0.1'

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."""

toolchain = {'name': 'gompi', 'version': '2023b'}

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'
]

moduleclass = 'chem'

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