diff --git a/Golden_Repo/c/CP2K/CP2K-8.2.0-iomkl-2021b.eb b/Golden_Repo/c/CP2K/CP2K-8.2.0-iomkl-2021b.eb index 378cfaf8960fbdb44dd60bb0f911a166813d81a8..19d13eccc77029510878edd888e890b9c1404fb6 100644 --- a/Golden_Repo/c/CP2K/CP2K-8.2.0-iomkl-2021b.eb +++ b/Golden_Repo/c/CP2K/CP2K-8.2.0-iomkl-2021b.eb @@ -14,7 +14,7 @@ description = """CP2K is a freely available (GPL) program, written in Fortran 95 deadlocks if ELPA is switched on. The Libvori library for Voronoi integration and the BQB compressed volumetric trajectory data is included (https://brehm-research.de/voronoi, https://brehm-research.de/bqb). - Tree-Monte-Carlo is disfunctional; + Tree-Monte-Carlo is disfunctional; """ toolchain = {'name': 'iomkl', 'version': '2021b'} @@ -38,14 +38,14 @@ patches = [ 'CP2K-8.2_elpa.patch', ] -checksums = ['d82c554e764dc16f94c1f671d0cf6523be58360bf9a2d2cbabbad0e73fbcffb2', - 'ba6b53dae5afaccd5d80199c61989ab34405608b50bef16577f780a86518e6b8', - '331886aea9d093d8c44b95a07fab13d47f101b1f94a0640d7d670eb722bf90ac', - 'a8f484930953c3689b4bffbb45d1d3e9abec69a7425b79dfb2d2b64459359c97', - '33c765f5e119541d943c0d9386059e1ef6f82ca1f2e9490adeca6b86656b5b2d' +checksums = [ + 'd82c554e764dc16f94c1f671d0cf6523be58360bf9a2d2cbabbad0e73fbcffb2', + 'ba6b53dae5afaccd5d80199c61989ab34405608b50bef16577f780a86518e6b8', + '331886aea9d093d8c44b95a07fab13d47f101b1f94a0640d7d670eb722bf90ac', + 'a8f484930953c3689b4bffbb45d1d3e9abec69a7425b79dfb2d2b64459359c97', + '33c765f5e119541d943c0d9386059e1ef6f82ca1f2e9490adeca6b86656b5b2d' ] - dependencies = [ ('ELPA', '2021.11.001'), ('Libint', '2.7.0-beta.6', '_cp2k_lmax5', ('intel-compilers', '2021.4.0')), @@ -59,7 +59,7 @@ builddependencies = [ ('flex', '2.6.4'), ('Bison', '3.7.6'), ('CMake', '3.21.1'), - ('Python', '3.9.6', '', ('GCCcore','11.2.0')), + ('Python', '3.9.6', '', ('GCCcore', '11.2.0')), ] @@ -81,10 +81,9 @@ runtest = False # which dbcsr_version dbcsr_version = '2.1.0' -#additional DFLAGS +# additional DFLAGS extradflags = '-D__MKL -D__LIBVORI' - # regression test reports failures ignore_regtest_fails = False @@ -92,3 +91,4 @@ modextravars = { 'CP2K_DATA_DIR': '%(installdir)s/data', } +moduleclass = 'chem'