{chem}[gompi/2023b] ORCA 6.0.1

[smokhov]

I saw avx2 only versions but needed to build this for our users.
Built successfully this one.
(created using eb --new-pr)

[github-actions]

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

Diff against ORCA-6.1.0-gompi-2023b.eb

easybuild/easyconfigs/o/ORCA/ORCA-6.1.0-gompi-2023b.eb

diff --git a/easybuild/easyconfigs/o/ORCA/ORCA-6.1.0-gompi-2023b.eb b/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b.eb
index d17e9c7b6e..95653b7f9e 100644
--- a/easybuild/easyconfigs/o/ORCA/ORCA-6.1.0-gompi-2023b.eb
+++ b/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b.eb
@@ -1,5 +1,5 @@
 name = 'ORCA'
-version = '6.1.0'
+version = '6.0.1'
 
 homepage = 'https://orcaforum.kofo.mpg.de'
 description = """
@@ -14,7 +14,10 @@ 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_openmpi418.tar.xz' % version.replace('.', '_')]
-checksums = ['d9f4ab6a772bc974b358ca7e024fa51fdcffbf2b78c69be3945b3dae50da6046']
+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
+    '5e9b49588375e0ce5bc32767127cc725f5425917804042cdecdfd5c6b965ef61'
+]
 
 moduleclass = 'chem'

Diff against ORCA-6.1.0-gompi-2023b-avx2.eb

easybuild/easyconfigs/o/ORCA/ORCA-6.1.0-gompi-2023b-avx2.eb

diff --git a/easybuild/easyconfigs/o/ORCA/ORCA-6.1.0-gompi-2023b-avx2.eb b/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b.eb
index 76f67ef4f9..95653b7f9e 100644
--- a/easybuild/easyconfigs/o/ORCA/ORCA-6.1.0-gompi-2023b-avx2.eb
+++ b/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b.eb
@@ -1,6 +1,5 @@
 name = 'ORCA'
-version = '6.1.0'
-versionsuffix = '-avx2'
+version = '6.0.1'
 
 homepage = 'https://orcaforum.kofo.mpg.de'
 description = """
@@ -15,7 +14,10 @@ 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_openmpi418_avx2.tar.xz' % version.replace('.', '_')]
-checksums = ['f09a08b5971b18d1f85364f7e57becdb5179fbddc1a1636802551521ef778774']
+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
+    '5e9b49588375e0ce5bc32767127cc725f5425917804042cdecdfd5c6b965ef61'
+]
 
 moduleclass = 'chem'

Diff against ORCA-6.0.1-gompi-2023a-avx2.eb

easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023a-avx2.eb

diff --git a/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023a-avx2.eb b/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b.eb
index bc34fff4fe..95653b7f9e 100644
--- a/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023a-avx2.eb
+++ b/easybuild/easyconfigs/o/ORCA/ORCA-6.0.1-gompi-2023b.eb
@@ -1,6 +1,5 @@
 name = 'ORCA'
 version = '6.0.1'
-versionsuffix = '-avx2'
 
 homepage = 'https://orcaforum.kofo.mpg.de'
 description = """
@@ -11,14 +10,14 @@ 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_shared_openmpi416_avx2.tar.xz' % version.replace('.', '_')]
+sources = ['%%(namelower)s_%s_linux_%%(orcaarch)s_shared_openmpi416.tar.xz' % version.replace('.', '_')]
 checksums = [
-    # orca_6_0_1_linux_x86-64_shared_openmpi416_avx2.tar.xz
-    'f31f98256a0c6727b6ddfe50aa3ac64c45549981138d670a57e90114b4b9c9d2',
+    # orca_6_0_0_linux_x86-64_shared_openmpi416.tar.xz
+    '5e9b49588375e0ce5bc32767127cc725f5425917804042cdecdfd5c6b965ef61'
 ]
 
 moduleclass = 'chem'

[lcniel]

Test report by @lcniel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
vera-r01-18 - Linux Rocky Linux 9.4, x86_64, AMD EPYC 9354 32-Core Processor, Python 3.9.18
See https://gist.github.com/lcniel/1b64a8eb9e9cd939691dea46f91d23dc for a full test report.

[Crivella]

@boegelbot please test @ jsc-zen3

[boegelbot]

@Crivella: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=22136 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_22136 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 7024

Test results coming soon (I hope)...

Details

- notification for comment with ID 3009070603 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

[boegelbot]

Test report by @boegelbot

Failed due to manual download of sources required

Build succeeded for 0 out of 1 (1 easyconfigs in total)
jsczen3c1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.5, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/64cbfbedbaf503f5870ce8fa2c6a65e3 for a full test report.

[smokhov]

Weird it failed. It was built successfully for us on Alma 9

[smokhov]

The build seems to have ran only for 35 seconds... too short IMO, can't pinpoint the exact problem in https://gist.github.com/boegelbot/64cbfbedbaf503f5870ce8fa2c6a65e3

[Crivella]

My bad, only checked the diffs, did not realize this needs a manual download.
Will give it a more careful look tomorrow and see what we do in general for packages that we cannot test ourselves

[Crivella]

@smokhov Do you mind syncing this with develop to retrigger the CI?

eb --sync-pr-with-develop 22136

[Crivella]

Test report by @Crivella
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
crivella-desktop - Linux Ubuntu 22.04.5 LTS (Jammy Jellyfish), x86_64, 13th Gen Intel(R) Core(TM) i9-13900K (skylake), Python 3.11.13
See https://gist.github.com/Crivella/35483724f33681fcd7fffff4f4dff7d0 for a full test report.

[Crivella]

I can do the --sync-pr-with-develop myself, but you need to allow maintainers to edit the PR, otherwise you will have to run the suggested command yourself on an installation of EB with the Github integration

[smokhov]

@Crivella -- I've sync'ed our branch with develop; waiting for CI runs. Ty.

[Crivella]

LGTM

[Crivella]

Going in, thanks @smokhov!