diff --git a/Golden_Repo/a/AtomPAW/AtomPAW-4.1.1.0-gpsmkl-2021b.eb b/Golden_Repo/a/AtomPAW/AtomPAW-4.1.1.0-gpsmkl-2021b.eb new file mode 100644 index 0000000000000000000000000000000000000000..26044499f38c458ccb9f5f35e24c83f37bd4becc --- /dev/null +++ b/Golden_Repo/a/AtomPAW/AtomPAW-4.1.1.0-gpsmkl-2021b.eb @@ -0,0 +1,39 @@ +## +# This version of AtomPAW is lastest version to be used with ABINIT 8.10.x +## + +easyblock = 'ConfigureMake' + +name = 'AtomPAW' +version = '4.1.1.0' + +homepage = 'http://users.wfu.edu/natalie/papers/pwpaw/man.html' +description = """ +AtomPAW is a Projector-Augmented Wave Dataset Generator that +can be used both as a standalone program and a library. +""" + + +toolchain = {'name': 'gpsmkl', 'version': '2021b'} + +source_urls = ['http://users.wfu.edu/natalie/papers/pwpaw/'] +sources = [SOURCELOWER_TAR_GZ] +checksums = ['b1ee2b53720066655d98523ef337e54850cb1e68b3a2da04ff5a1576d3893891'] + +dependencies = [ + ('libxc', '5.1.7'), +] + +configopts = '--enable-libxc' +configopts += ' --with-libxc-incs="-I$EBROOTLIBXC/include"' +configopts += ' --with-libxc-libs="-L$EBROOTLIBXC/lib -lxc"' + +configopts += ' --with-linalg-libs="-L$EBROOTIMKL/lib/intel64 -Wl,--start-group' +configopts += ' -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lpthread -lm -ldl" ' + +sanity_check_paths = { + 'files': ['bin/atompaw', 'bin/graphatom'], + 'dirs': ['bin'], +} + +moduleclass = 'chem'