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new file: a/ANSYS/ANSYS-2023R2-intel-2022.12-alamerini.eb new file: c/cuTENSOR/cuTENSOR-2.0.0.7-CUDA-12.2.0.eb new file: n/NWChem/NWChem-7.2.2-intel-2020a-Python-3.8.2-karolina.eb new file: n/NWChem/NWChem-7.2.2-intel-2022a.eb new file: o/OpenMPI/OpenMPI-4.1.4-GCC-10.2.0-CUDA-11.7.0.eb new file: o/openPMD-api/openPMD-api-0.15.2-gompi-2020b.eb new file: p/pkgconf/pkgconf-1.8.0-GCCcore-10.2.0.eb new file: p/pkgconfig/pkgconf-1.8.0-GCCcore-10.2.0.eb new file: s/Smilei/Smilei-5.0-intel-2020b-CUDA-12.2.0.eb new file: s/Smilei/Smilei-5.0-intel-2020b.eb new file: u/UCC/UCC-1.1.0-GCCcore-10.2.0.eb new file: u/UCX-CUDA/UCX-CUDA-1.12.1-GCCcore-10.2.0-CUDA-11.7.0.eb new file: u/UCX/UCX-1.12.1-GCCcore-10.2.0.eb
42 lines
1.6 KiB
Plaintext
42 lines
1.6 KiB
Plaintext
# IT4Innovations
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# LK 2023
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name = 'NWChem'
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version = '7.2.2'
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local_verdate = '2023-11-03'
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local_revision = '74936fb9'
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homepage = 'https://nwchemgit.github.io/'
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description = """NWChem aims to provide its users with computational chemistry tools that are scalable both in
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their ability to treat large scientific computational chemistry problems efficiently, and in their use of available
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parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
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NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all
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combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties
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and relativity."""
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toolchain = {'name': 'intel', 'version': '2022a'}
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toolchainopts = {'i8': True}
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source_urls = ['https://github.com/nwchemgit/nwchem/releases/download/v%(version)s-release/']
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sources = ['nwchem-%%(version)s-release.revision-%s-src.%s.tar.bz2' % (local_revision, local_verdate)]
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#patches = [
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# 'NWChem-7.0.2_fix_gnumakefile.patch',
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# 'NWChem-7.0.2_fix_for_python_3_10.patch',
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#]
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checksums = [
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'47f19f2d59e988d33fc4fe067a97da5d15a7ed1167d5acd644dbe84065c19729',
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# '89c634a652d4c8c358f8388ac01ee441659e3c0256c39b6494e2885c91f9aca4', # NWChem-7.0.2_fix_gnumakefile.patch
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# '2da647217ad72d929f1d495386871a32b7176beb52cbc3dabebbb56abb407e36', # NWChem-7.0.2_fix_for_python_3_10.patch
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]
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dependencies = [
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('GlobalArrays', '5.8.1'),
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('Python', '3.10.4'),
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]
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preconfigopts = 'export EXTRA_LIBS=-lutil && '
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modules = 'all python'
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moduleclass = 'chem'
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