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Add ORCA 5.0.3

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This commit is contained in:
caubet_m
2022-06-09 16:46:24 +02:00
parent d4fddd3c1e
commit 7976b44db8
1 changed files with 24 additions and 0 deletions
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24
MPI/orca/README.md
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@@ -52,4 +52,28 @@ For the installation, we will choose the second option: **Static serial & parall
/opt/psi/MPI/orca/5.0.3/openmpi/4.1.3_slurm/gcc/11.2.0/bin/EULA_ORCA_2021.pdf
```
3. Commit + push:
```bash
(base) [caubet_m-adm@merlin-l-001 orca]# git add build modulefile variants/variants.merlin6 README.md
(base) [caubet_m-adm@merlin-l-001 orca]# git commit -m "Add ORCA 5.0.3"
[orca d4fddd3] Add ORCA 5.0.3
4 files changed, 100 insertions(+)
create mode 100644 MPI/orca/README.md
create mode 100755 MPI/orca/build
create mode 100644 MPI/orca/modulefile
create mode 100644 MPI/orca/variants/variants.merlin6
(base) [caubet_m-adm@merlin-l-001 orca]# git push --set-upstream origin orca
Counting objects: 11, done.
Delta compression using up to 88 threads.
Compressing objects: 100% (8/8), done.
Writing objects: 100% (9/9), 2.31 KiB | 0 bytes/s, done.
Total 9 (delta 2), reused 0 (delta 0)
remote:
remote: To create a merge request for orca, visit:
remote: https://gitlab.psi.ch/Pmodules/buildblocks/-/merge_requests/new?merge_request%5Bsource_branch%5D=orca
remote:
To https://gitlab.psi.ch/Pmodules/buildblocks.git
* [new branch] orca -> orca
Branch orca set up to track remote branch orca from origin.
```
4. Request merge request from the provided URL