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@k0walik k0walik commented Dec 19, 2025

This pull request introduces two changes:

  • It updates download-artefact and upload-artefact actions to version v4. This change is necessary because Github Actions workflows (Continuous Integration and psi4) are failing due to the use of a deprecated version.
  • It addresses a semgrep issue in create_release_workflow.yml. Previously, using variable interpolation ${{…}} with github context data in a run: step could have allowed an attacker to inject their own code into the runner. To prevent this, we should use an intermediate environment variable with env: to store the data, and then use the environment variable in the run: script.

Using variable interpolation `${{...}}` with `github` context data in a `run:` step could allow an attacker to inject their own code into the runner.  Instead, we should use an intermediate environment variable with `env:` to store the data and use the environment variable in the `run:` script.
Bump `actions/upload-artifact` to version v4
Bump version of `download-artifact` to v4
Bump `download-artifact` and `upload-artifact` actions to v4.
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k0walik commented Dec 19, 2025

@ValentinS4t1qbit, you may want to have a look why psi4 tests are failing. Quick look shows the computed and expected values are not the same.

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@alexfleury-sb alexfleury-sb left a comment

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Hello @k0walik, thanks for overlooking the security aspect of the repo.

The tests that are failing are related to H4, which we had problems in the past because of symmetry reasons (similar orbitals get ordered differently sometimes, which caused different energy output).

The fact that the python 3.9 test is passing, and the other ones don't tells me that maybe there were updates in the psi4 repo that changes the stochastic behaviour of the orbital ordering, and this update might not be available for older pythons. Since we haven't maintained this repo actively, I can't tell for sure if this is the problem.

The best course of actions for now would be to ignore these tests, as it requires some work to point the root cause.

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2 participants