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8657f5f3f2
modified: m/Molden/Molden-6.3-intel-2020a.eb new file: o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1-test.eb modified: o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1.eb new file: o/ORCA/ORCA-5.0.3-gompi-2021b.eb new file: o/OpenMPI/OpenMPI-4.1.1-GCC-10.2.0-test.eb modified: v/VASP/VASP-5.4.4-intel-2020a.eb modified: v/VASP/VASP-6.3.1-intel-2021b.eb
36 lines
1.3 KiB
Plaintext
36 lines
1.3 KiB
Plaintext
# IT4Innovations 2022
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# JK
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name = 'ORCA'
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version = '5.0.3'
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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': '2021b'}
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# Static build of ORCA: download from https://orcaforum.kofo.mpg.de
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# OpenMPI is dynamically linked
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sources = ['%%(namelower)s_%s_linux_%%(orcaarch)s_openmpi411_part%s.tar.xz' % (version.replace('.', '_'), p)
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for p in range(1, 4)]
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checksums = [
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# orca_5_0_3_linux_x86-64_openmpi411_part1.tar.xz
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'66c34c9e32b89aa9aa0ffc8e68d8e470b420ecdd93b60a8730ea643151bd6dcd',
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# orca_5_0_3_linux_x86-64_openmpi411_part2.tar.xz
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'92984684b69d1fe6bb829a6c7747c0cb194e158c76ea543e8aeeff18a028ca0e',
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# orca_5_0_3_linux_x86-64_openmpi411_part3.tar.xz
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'7104596a9bd47f02ec19bb89671f1be97c742f50a0fa71f9b3ac7125e9066ca0',
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]
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# The 5.0.2-static tarballs have redundant top-level directory names names that
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# need to be stripped away.
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unpack_options = '--strip-components=1'
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moduleclass = 'chem'
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