From 36404a365b6ce03113407ede23549a3031634682 Mon Sep 17 00:00:00 2001 From: Loris Bennett Date: Thu, 7 Nov 2024 17:43:11 +0100 Subject: [PATCH] adding easyconfigs: ORCA-6.0.1-gompi-2023b-avx2.eb --- .../o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb | 23 +++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb diff --git a/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb b/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb new file mode 100644 index 000000000000..854f0424abb1 --- /dev/null +++ b/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb @@ -0,0 +1,23 @@ +name = 'ORCA' +version = '6.0.1' +versionsuffix = '-avx2' + +homepage = 'https://orcaforum.kofo.mpg.de' +description = """ +ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum +chemistry with specific emphasis on spectroscopic properties of open-shell +molecules. It features a wide variety of standard quantum chemical methods +ranging from semiempirical methods to DFT to single- and multireference +correlated ab initio methods. It can also treat environmental and relativistic +effects.""" + +toolchain = {'name': 'gompi', 'version': '2023b'} + +download_instructions = "Shared build of ORCA: download from https://orcaforum.kofo.mpg.de" +# mostly dynamically linked (SCALAPACK, OpenBLAS are still embedded) +sources = ['%%(namelower)s_%s_linux_%%(orcaarch)s_shared_openmpi416_avx2.tar.xz' % version.replace('.', '_')] + +# orca_6_0_1_linux_x86-64_shared_openmpi416_avx2.tar.xz +checksums = ['f31f98256a0c6727b6ddfe50aa3ac64c45549981138d670a57e90114b4b9c9d2'] + +moduleclass = 'chem'