diff --git a/Golden_Repo/c/CPMD/CPMD-4.3-intel-para-2022a_MIT.eb b/Golden_Repo/c/CPMD/CPMD-4.3-intel-para-2022a_MIT.eb new file mode 100644 index 0000000000000000000000000000000000000000..3b20cf9fd6bfda7e7463f9bf2f46a2b836897802 --- /dev/null +++ b/Golden_Repo/c/CPMD/CPMD-4.3-intel-para-2022a_MIT.eb @@ -0,0 +1,53 @@ +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'