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29 lines
1.0 KiB
Plaintext
29 lines
1.0 KiB
Plaintext
# IT4Innovations
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# LK 2025
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# OpenMPI 4.1.6
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name = 'ORCA'
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version = '6.0.1'
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versionsuffix = '-avx2'
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homepage = 'https://orcaforum.kofo.mpg.de'
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description = """
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ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum
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chemistry with specific emphasis on spectroscopic properties of open-shell
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molecules. It features a wide variety of standard quantum chemical methods
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ranging from semiempirical methods to DFT to single- and multireference
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correlated ab initio methods. It can also treat environmental and relativistic
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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"
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# mostly dynamically linked (SCALAPACK, OpenBLAS are still embedded)
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sources = ['%%(namelower)s_%s_linux_%%(orcaarch)s_shared_openmpi416_avx2.tar.xz' % version.replace('.', '_')]
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checksums = [
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# orca_6_0_1_linux_x86-64_shared_openmpi416_avx2.tar.xz
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'f31f98256a0c6727b6ddfe50aa3ac64c45549981138d670a57e90114b4b9c9d2',
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]
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moduleclass = 'chem'
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