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new file: m/Molpro/Molpro-mpp-2021.2.0.linux_x86_64_openmp.eb new file: m/Molpro/Molpro-mpp-2021.3.1.linux_x86_64_mpipr.eb new file: m/Molpro/Molpro-mpp-2021.3.1.linux_x86_64_sockets.eb new file: p/PLUMED/PLUMED-2.7.3-intel-2020b-Python-3.8.6.eb
24 lines
708 B
Plaintext
24 lines
708 B
Plaintext
# IT4Innovations 2021
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# LK
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name = 'Molpro'
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version = '2021.3.1'
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versionprefix = 'mpp-'
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versionsuffix = '.linux_x86_64_sockets'
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homepage = 'https://www.molpro.net'
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description = """Molpro is a local_complete system of ab initio programs for molecular electronic structure calculations."""
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toolchain = SYSTEM
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# no source URL available, requires registration to download
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sources = ['%(namelower)s-%(versionprefix)s%(version)s%(versionsuffix)s.sh']
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precompiled_binaries = True
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# license file - uncomment if a licence file is supplied by your site and
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# is valid for all users - the value of license_file may have to be changed
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# license_file = HOME + '/licenses/%(name)s/license.lic'
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moduleclass = 'chem'
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