From 3059b3335d3b7f17936867a1c903ce9286db7248 Mon Sep 17 00:00:00 2001
From: Lukas Krupcik <lukas.krupcik@vsb.cz>
Date: Mon, 27 Jan 2025 09:22:36 +0100
Subject: [PATCH] 	new file:   o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb

---
 o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb | 28 +++++++++++++++++++++++++++
 1 file changed, 28 insertions(+)
 create mode 100644 o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb

diff --git a/o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb b/o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb
new file mode 100644
index 00000000..b2ce844a
--- /dev/null
+++ b/o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb
@@ -0,0 +1,28 @@
+# IT4Innovations
+# LK 2025
+# OpenMPI 4.1.6
+
+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('.', '_')]
+checksums = [
+    # orca_6_0_1_linux_x86-64_shared_openmpi416_avx2.tar.xz
+    'f31f98256a0c6727b6ddfe50aa3ac64c45549981138d670a57e90114b4b9c9d2',
+]
+
+moduleclass = 'chem'