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Update installation instructions #325

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merged 1 commit into from
Jun 5, 2024

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tovrstra
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@tovrstra tovrstra commented Jun 4, 2024

Another step in #313 (before the next prerelease. I'm aiming for Wednesday, June 12)

These instructions are intended to work with the next prerelease:

  • I'm not preparing conda releases at this stage. (Not so useful anymore now that IOData is pure Python. Pip works in a conda env.)
  • I've updated NumPy and SciPy dependencies to the oldest ones that are not listed on the NIST national vulnerability database. It may be worth extending our CI to explicitly test with these verions.
  • The --pre option is no longer needed.
  • The number installation options has been reduced:
    • No conda releases.
    • We no longer have setup.py (because such setup scripts are no longer recommended).
    • The option --user is no longer needed. pip assumes it when there is no venv.

These instructions are intended to work with the next prerelease:

- I'm not preparing conda releases at this stage.
  (Not so useful anymore now that IOData is pure Python. Pip works in a conda env.)
- I've updated NumPy and SciPy dependencies to the oldest ones
  that are not listed on the NIST national vulnerability database.
  It may be worth extending our CI to explicitly test with these verions.
- The `--pre` option is no longer needed.
- The number installation options has been reduced:
  - No conda releases.
  - We no longer have setup.py (because such setup scripts are no longer recommended).
  - The option `--user` is no longer needed. `pip` assumes it when there is no venv.
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We have skipped reviewing this pull request. We don't currently review these file types ['.rst', '.toml'] - Let us know if you'd like us to change this.

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tovrstra commented Jun 4, 2024

P.S. Our CI is already pushing test releases to test.pypi.org, if you want to get a preview. https://test.pypi.org/project/qc-iodata/#history

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Thanks Toon.

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tovrstra commented Jun 5, 2024

I'll wait with merging this one, so I can merge it shortly after #322 and #323, and follow up closely after by making a prerelease. (It would be good to have all of them in the pre-release.) If I merge now, the documentation will be running ahead of the facts.

@tovrstra tovrstra merged commit 07744f4 into theochem:main Jun 5, 2024
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@tovrstra tovrstra deleted the install-qc-iodata branch June 5, 2024 16:19
@tovrstra tovrstra mentioned this pull request Jun 8, 2024
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2 participants