Skip to content

{chem}[gompi/2023b] ORCA v6.1.1 w/ avx2#25607

Merged
boegel merged 1 commit intoeasybuilders:developfrom
sassy-crick:20260325113128_new_pr_ORCA611
Mar 25, 2026
Merged

{chem}[gompi/2023b] ORCA v6.1.1 w/ avx2#25607
boegel merged 1 commit intoeasybuilders:developfrom
sassy-crick:20260325113128_new_pr_ORCA611

Conversation

@sassy-crick
Copy link
Copy Markdown
Collaborator

@sassy-crick sassy-crick commented Mar 25, 2026 •
edited
Loading

(created using eb --new-pr)

This is a bugfix which addresses issue 25553
Also, xtb was removed as it is not required to run ORCA per se. It is better if the user loads the module from the same toolchain. That way, any changes to xtb etc, can be addressed without rebuilding ORCA.

@github-actions github-actions Bot added 2023b manual_download Sources require manual download labels Mar 25, 2026
@github-actions
Copy link
Copy Markdown

github-actions Bot commented Mar 25, 2026

Updated software ORCA-6.1.1-gompi-2023b-avx2.eb

Diff against ORCA-6.1.1-gompi-2024a-avx2.eb

easybuild/easyconfigs/o/ORCA/ORCA-6.1.1-gompi-2024a-avx2.eb

diff --git a/easybuild/easyconfigs/o/ORCA/ORCA-6.1.1-gompi-2024a-avx2.eb b/easybuild/easyconfigs/o/ORCA/ORCA-6.1.1-gompi-2023b-avx2.eb
index d217102ef6..72b0957028 100644
--- a/easybuild/easyconfigs/o/ORCA/ORCA-6.1.1-gompi-2024a-avx2.eb
+++ b/easybuild/easyconfigs/o/ORCA/ORCA-6.1.1-gompi-2023b-avx2.eb
@@ -11,15 +11,11 @@ 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': '2024a'}
+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 = ['5eaf676f9711a38835d609264321a30266b487b65477547802dedee982bc82d5']
 
-dependencies = [
-    ('xtb', '6.7.1', '', ('gfbf', '2024a')),
-]
-
 moduleclass = 'chem'
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-6.1.1-gompi-2023b-avx2.eb
index d17e9c7b6e..72b0957028 100644
--- a/easybuild/easyconfigs/o/ORCA/ORCA-6.1.0-gompi-2023b.eb
+++ b/easybuild/easyconfigs/o/ORCA/ORCA-6.1.1-gompi-2023b-avx2.eb
@@ -1,5 +1,6 @@
 name = 'ORCA'
-version = '6.1.0'
+version = '6.1.1'
+versionsuffix = '-avx2'
 
 homepage = 'https://orcaforum.kofo.mpg.de'
 description = """
@@ -14,7 +15,7 @@ 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_openmpi418_avx2.tar.xz' % version.replace('.', '_')]
+checksums = ['5eaf676f9711a38835d609264321a30266b487b65477547802dedee982bc82d5']
 
 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-6.1.1-gompi-2023b-avx2.eb
index 76f67ef4f9..72b0957028 100644
--- a/easybuild/easyconfigs/o/ORCA/ORCA-6.1.0-gompi-2023b-avx2.eb
+++ b/easybuild/easyconfigs/o/ORCA/ORCA-6.1.1-gompi-2023b-avx2.eb
@@ -1,5 +1,5 @@
 name = 'ORCA'
-version = '6.1.0'
+version = '6.1.1'
 versionsuffix = '-avx2'
 
 homepage = 'https://orcaforum.kofo.mpg.de'
@@ -16,6 +16,6 @@ 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']
+checksums = ['5eaf676f9711a38835d609264321a30266b487b65477547802dedee982bc82d5']
 
 moduleclass = 'chem'

@sassy-crick
Copy link
Copy Markdown
Collaborator Author

sassy-crick commented Mar 25, 2026

Test report by @sassy-crick
SUCCESS
Build succeeded for 1 out of 1 (total: 6 mins 50 secs) (1 easyconfigs in total)
hp - Linux Debian GNU/Linux 12 (bookworm), x86_64, 11th Gen Intel(R) Core(TM) i7-1185G7 @ 3.00GHz (icelake), Python 3.11.4
See https://gist.github.com/sassy-crick/a136a1ed896de28ca410d1234b5f7c1e for a full test report.

@boegel
Copy link
Copy Markdown
Member

boegel commented Mar 25, 2026

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (total: 3 mins 32 secs) (1 easyconfigs in total)
node4217.shinx.os - Linux RHEL 9.6, x86_64, AMD EPYC 9654 96-Core Processor (zen4), Python 3.9.21
See https://gist.github.com/boegel/c47d914854794046d2c1f3fcd3520cdb for a full test report.

@boegel boegel added this to the next release (5.2.2?) milestone Mar 25, 2026
boegel
boegel approved these changes Mar 25, 2026
View reviewed changes
Copy link
Copy Markdown
Member

@boegel boegel left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

lgtm

@boegel
Copy link
Copy Markdown
Member

boegel commented Mar 25, 2026

Going in, thanks @sassy-crick!

@boegel boegel merged commit 68b98c2 into easybuilders:develop Mar 25, 2026
6 checks passed
This was referenced Apr 8, 2026
Closed
Merged
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

@boegel boegel boegel approved these changes

Assignees

No one assigned

Labels

2023b bug fix manual_download Sources require manual download update

Projects

None yet

Milestone

5.3.0

Development

Successfully merging this pull request may close these issues.

2 participants

@sassy-crick @boegel