Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Add quantumespresso interface based on pwtools #97

Merged
merged 34 commits into from
Dec 1, 2023
Merged

Add quantumespresso interface based on pwtools #97

merged 34 commits into from
Dec 1, 2023

Conversation

jan-janssen
Copy link
Member

No description provided.

@jan-janssen jan-janssen added the format_black Launch the pyiron/actions black formatting routine label Nov 30, 2023
@jan-janssen
Copy link
Member Author 

[fv-az915-502:02352] mca_base_component_repository_open: unable to open mca_btl_openib: librdmacm.so.1: cannot open shared object file: No such file or directory (ignored)
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
/home/runner/work/_temp/f31a0435-2d9c-4497-bb05-66fb8c078d1e.sh: line 3:  2335 Illegal instruction     (core dumped) python -m unittest tests/test_evcurve_qe.py

@jan-janssen jan-janssen added format_black Launch the pyiron/actions black formatting routine and removed format_black Launch the pyiron/actions black formatting routine labels Dec 1, 2023
@jan-janssen jan-janssen added format_black Launch the pyiron/actions black formatting routine and removed format_black Launch the pyiron/actions black formatting routine labels Dec 1, 2023
@jan-janssen
Copy link
Member Author

The issue is related to pwtools so we should fix it by moving to a different output parser.

@jan-janssen jan-janssen marked this pull request as draft December 1, 2023 08:05
@jan-janssen
Copy link
Member Author

Hopefully this can be fixed with conda-forge/pwtools-feedstock#13

@jan-janssen jan-janssen marked this pull request as ready for review December 1, 2023 12:15
@jan-janssen
Copy link
Member Author

Use the https://anaconda.org/conda-forge/sssp/ conda package to access the pseudo potentials rather than providing the files https://www.materialscloud.org/discover/sssp/

@jan-janssen jan-janssen merged commit 82973bd into main Dec 1, 2023
18 checks passed
@jan-janssen jan-janssen deleted the qe branch December 1, 2023 23:27
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers
No reviews
Assignees
No one assigned
Labels
format_black Launch the pyiron/actions black formatting routine
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
2 participants
@jan-janssen @pyiron-runner