Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

{chem}[gfbf/2023b] NBO v7.0.10 #21428

Open
wants to merge 2 commits into
base: develop
Choose a base branch
from
Open

{chem}[gfbf/2023b] NBO v7.0.10 #21428

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
dbc2984
adding easyconfigs: NBO-7.0.10-gfbf-2023b.eb
Sep 16, 2024
2fde809
Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…
boegel Sep 17, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
52 changes: 52 additions & 0 deletions easybuild/easyconfigs/n/NBO/NBO-7.0.10-gfbf-2023b.eb
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,52 @@
# this recipe is configured for use with Gaussian G16, revision A03 or later

easyblock = 'MakeCp'

name = 'NBO'
version = '7.0.10'

homepage = 'http://nbo.chem.wisc.edu/'
description = """ The Natural Bond Orbital (NBO) program is a discovery tool
for chemical insights from complex wavefunctions. """

toolchain = {'name': 'gfbf', 'version': '2023b'}
toolchainopts = {'pic': True, 'i8': True} # remove 'i8' if Gaussian was compiled with 32-bit integers

download_instructions = """
NBO7 is proprietary software, order here: https://charge.wisc.edu/chemistry/order_nbo7.aspx
The dowloaded tarball does not contain the bug-fix version so rename to nbo7.0.10-src.tar.gz
"""
sources = ['nbo%(version)s-src.tar.gz']
patches = [
'NBO-%(version)s_make.patch',
]
checksums = [
{'nbo7.0.10-src.tar.gz': 'a60d1f4d4592ec386b5378841d9fba75918c48b50de08d8de0a50db42bc96da1'},
{'NBO-7.0.10_make.patch': 'c37f5a9980c56198f9610611b0fbda8ad65c961ec19b163d602dc3330fced145'},
]

local_intlength = 'i8' # change to i4 if Gaussian was compiled with 32-bit integers

buildopts = 'FC=$FC CC=$CC NBODIR="%(builddir)s/nbo7" STATIC="false" PROFILE="true" '
buildopts += 'BLASLIB="$LDFLAGS -lflexiblas" LAPACKLIB="$LDFLAGS -lflexiblas" '
buildopts += 'INT=%s ' % local_intlength

parallel = 1

files_to_copy = ['bin', 'dox', 'man', 'tests']

postinstallcmds = [
'sed -i -e "s|setenv GAUNBO.*|setenv GAUNBO g16nbo|" %(installdir)s/bin/gaunbo{6,7}',
'sed -i -e "s|setenv BINDIR.*|setenv BINDIR %(installdir)s/bin|" %(installdir)s/bin/gaunbo{6,7}',
'sed -i -e "s|setenv INT.*|setenv INT %s|" %%(installdir)s/bin/gaunbo{6,7}' % local_intlength,
'cp %(builddir)s/nbo7/gennbo %(builddir)s/nbo7/gennbo.sh %(installdir)s/bin',
'sed -i -e "s|setenv NBOBIN ./bin|setenv NBOBIN %(installdir)s/bin|" %(installdir)s/bin/gennbo',
'sed -i "s|setenv NBOBIN ./bin|setenv NBOBIN %(installdir)s/bin|" %(installdir)s/bin/gennbo.sh',
]

sanity_check_paths = {
'files': ['bin/%s.%s.exe' % (x, local_intlength) for x in ('gennbo', 'g09nbo', 'g16nbo', 'nbo7')],
'dirs': [],
}

moduleclass = 'chem'
Loading