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{chem}[gompi/2023b] ORCA v6.0.1 w/ avx2 #21806

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@github-actions github-actions bot added the update label Nov 7, 2024
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github-actions bot commented Nov 7, 2024

Updated software ORCA-6.0.1-gompi-2023b-avx2.eb

Diff against ORCA-6.0.0-foss-2023b.eb

easybuild/easyconfigs/o/ORCA/ORCA-6.0.0-foss-2023b.eb

diff --git a/easybuild/easyconfigs/o/ORCA/ORCA-6.0.0-foss-2023b.eb b/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb
index f28a5a3ff9..854f0424ab 100644
--- a/easybuild/easyconfigs/o/ORCA/ORCA-6.0.0-foss-2023b.eb
+++ b/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb
@@ -1,5 +1,6 @@
 name = 'ORCA'
-version = '6.0.0'
+version = '6.0.1'
+versionsuffix = '-avx2'
 
 homepage = 'https://orcaforum.kofo.mpg.de'
 description = """
@@ -10,27 +11,13 @@ ranging from semiempirical methods to DFT to single- and multireference
 correlated ab initio methods. It can also treat environmental and relativistic
 effects."""
 
-toolchain = {'name': 'foss', 'version': '2023b'}
+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.tar.xz' % version.replace('.', '_')]
-checksums = [
-    # orca_6_0_0_linux_x86-64_shared_openmpi416.tar.xz
-    '219bd1deb6d64a63cb72471926cb81665cbbcdec19f9c9549761be67d49a29c6',
-]
+sources = ['%%(namelower)s_%s_linux_%%(orcaarch)s_shared_openmpi416_avx2.tar.xz' % version.replace('.', '_')]
 
-# optional dependency for ORCA,
-# see also https://xtb-docs.readthedocs.io/en/latest/setup.html#using-xtb-with-orca
-dependencies = [('xtb', '6.7.1')]
-
-postinstallcmds = ["cd %(installdir)s/bin && ln -s $EBROOTXTB/bin/xtb otool_xtb"]
-
-enhance_sanity_check = True
-
-sanity_check_paths = {
-    'files': ['bin/orca', 'bin/otool_xtb'],
-    'dirs': [],
-}
+# orca_6_0_1_linux_x86-64_shared_openmpi416_avx2.tar.xz
+checksums = ['f31f98256a0c6727b6ddfe50aa3ac64c45549981138d670a57e90114b4b9c9d2']
 
 moduleclass = 'chem'
Diff against ORCA-6.0.0-foss-2023b-avx2.eb

easybuild/easyconfigs/o/ORCA/ORCA-6.0.0-foss-2023b-avx2.eb

diff --git a/easybuild/easyconfigs/o/ORCA/ORCA-6.0.0-foss-2023b-avx2.eb b/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb
index ff3112bb08..854f0424ab 100644
--- a/easybuild/easyconfigs/o/ORCA/ORCA-6.0.0-foss-2023b-avx2.eb
+++ b/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb
@@ -1,5 +1,5 @@
 name = 'ORCA'
-version = '6.0.0'
+version = '6.0.1'
 versionsuffix = '-avx2'
 
 homepage = 'https://orcaforum.kofo.mpg.de'
@@ -11,27 +11,13 @@ ranging from semiempirical methods to DFT to single- and multireference
 correlated ab initio methods. It can also treat environmental and relativistic
 effects."""
 
-toolchain = {'name': 'foss', 'version': '2023b'}
+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_avx2_shared_openmpi416.tar.xz' % version.replace('.', '_')]
-checksums = [
-    # orca_6_0_0_linux_x86-64_avx2_shared_openmpi416.tar.xz
-    '02c21294efe7b1b721e26cb90f98ee15ad682d02807201b7d217dfe67905a2fd',
-]
+sources = ['%%(namelower)s_%s_linux_%%(orcaarch)s_shared_openmpi416_avx2.tar.xz' % version.replace('.', '_')]
 
-# optional dependency for ORCA,
-# see also https://xtb-docs.readthedocs.io/en/latest/setup.html#using-xtb-with-orca
-dependencies = [('xtb', '6.7.1')]
-
-postinstallcmds = ["cd %(installdir)s/bin && ln -s $EBROOTXTB/bin/xtb otool_xtb"]
-
-enhance_sanity_check = True
-
-sanity_check_paths = {
-    'files': ['bin/orca', 'bin/otool_xtb'],
-    'dirs': [],
-}
+# orca_6_0_1_linux_x86-64_shared_openmpi416_avx2.tar.xz
+checksums = ['f31f98256a0c6727b6ddfe50aa3ac64c45549981138d670a57e90114b4b9c9d2']
 
 moduleclass = 'chem'
Diff against ORCA-6.0.0-gompi-2023a-avx2.eb

easybuild/easyconfigs/o/ORCA/ORCA-6.0.0-gompi-2023a-avx2.eb

diff --git a/easybuild/easyconfigs/o/ORCA/ORCA-6.0.0-gompi-2023a-avx2.eb b/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb
index cdc92c16f6..854f0424ab 100644
--- a/easybuild/easyconfigs/o/ORCA/ORCA-6.0.0-gompi-2023a-avx2.eb
+++ b/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b-avx2.eb
@@ -1,5 +1,5 @@
 name = 'ORCA'
-version = '6.0.0'
+version = '6.0.1'
 versionsuffix = '-avx2'
 
 homepage = 'https://orcaforum.kofo.mpg.de'
@@ -11,14 +11,13 @@ 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': '2023a'}
+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_avx2_shared_openmpi416.tar.xz' % version.replace('.', '_')]
-checksums = [
-    # orca_6_0_0_linux_x86-64_avx2_shared_openmpi416.tar.xz
-    '02c21294efe7b1b721e26cb90f98ee15ad682d02807201b7d217dfe67905a2fd',
-]
+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'

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