Skip to content
Snippets Groups Projects
Commit cdb34c35 authored by Thomas Mueller's avatar Thomas Mueller
Browse files

updated for open source MIT version of CPMD

parent e018e10f
No related branches found
No related tags found
No related merge requests found
name = 'CPMD'
version = '4.3'
versionsuffix = '_MIT'
homepage = 'https://github.com/CPMD-code'
description = """The CPMD code is a parallelized plane wave / pseudopotential
implementation of Density Functional Theory, particularly designed for
ab-initio molecular dynamics. This is version 4.3 released under MIT licence in January 2023.
"""
toolchain = {'name': 'intel-para', 'version': '2022a'}
toolchainopts = {'usempi': True}
sources = [
{'download_filename':'archive/refs/tags/%(version)s.tar.gz', 'filename':'cpmd-4.3MIT.tar.gz'},
'cpmd4.3_manual.pdf',
]
source_urls = [
'https://github.com/CPMD-code/CPMD',
]
patches = [
'cppflags.patch',
'%(namelower)s-v%(version)s-config.patch'
]
# the cpmd.py post-cleanup of the results of the configure step
# is rather error-prone
preconfigopts = 'pwd && chmod u+x scripts/configure.sh && '
prefix_opt = '-DEST='
MIT = True
postinstallcmds = [
'rm -rf %(installdir)s/obj',
'mkdir %(installdir)s/doc',
'cp %(builddir)s/cpmd4.3_manual.pdf %(installdir)s/doc'
]
sanity_check_paths = {
'files': ['bin/cpmd.x', 'lib/libcpmd.a'],
'dirs': ['bin', 'lib'],
}
modloadmsg = 'MPI-Version: cpmd.x \n'
moduleclass = 'chem'
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment