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| author | Fabien Bruneval <bruneval@users.noreply.github.com> | 2020-07-17 21:10:05 +0200 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2020-07-17 12:10:05 -0700 |
| commit | bbbf0466dcd315d3b3cdef9a620ac186ec9e57ca (patch) | |
| tree | 1056909db02b10a3cbff46df3c94e1e77438457a /var | |
| parent | dc18b3e3d4384042a5995a8902482781639de614 (diff) | |
| download | spack-bbbf0466dcd315d3b3cdef9a620ac186ec9e57ca.tar.gz spack-bbbf0466dcd315d3b3cdef9a620ac186ec9e57ca.tar.bz2 spack-bbbf0466dcd315d3b3cdef9a620ac186ec9e57ca.tar.xz spack-bbbf0466dcd315d3b3cdef9a620ac186ec9e57ca.zip | |
libint (package): add tuning options for MOLGW (#17329)
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/libint/package.py | 23 |
1 files changed, 23 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/libint/package.py b/var/spack/repos/builtin/packages/libint/package.py index 27fdc3b41d..38cd2f677c 100644 --- a/var/spack/repos/builtin/packages/libint/package.py +++ b/var/spack/repos/builtin/packages/libint/package.py @@ -13,6 +13,10 @@ TUNE_VARIANTS = ( 'cp2k-lmax-5', 'cp2k-lmax-6', 'cp2k-lmax-7', + 'molgw-lmax-4', + 'molgw-lmax-5', + 'molgw-lmax-6', + 'molgw-lmax-7', ) @@ -136,6 +140,25 @@ class Libint(AutotoolsPackage): '--enable-generic-code', '--disable-unrolling', ] + if tune_value.startswith('molgw'): + lmax = int(tune_value.split('-lmax-')[1]) + config_args += [ + '--enable-1body=1', + '--enable-eri=0', + '--enable-eri2=0', + '--enable-eri3=0', + '--with-multipole-max-order=0', + '--with-max-am={0}'.format(lmax), + '--with-eri-max-am={0}'.format(lmax), + '--with-eri2-max-am={0}'.format(lmax), + '--with-eri3-max-am={0}'.format(lmax), + '--with-opt-am=2', + '--enable-contracted-ints', + # keep code-size at an acceptable limit, + # cf. https://github.com/evaleev/libint/wiki#program-specific-notes: + '--enable-generic-code', + '--disable-unrolling', + ] return config_args |