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Refactoring #38

Merged
merged 33 commits into from
Mar 8, 2024
Merged

Refactoring #38

merged 33 commits into from
Mar 8, 2024

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FNTwin
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@FNTwin FNTwin commented Mar 1, 2024

Checklist:

  • Was this PR discussed in a issue? It is recommended to first discuss a new feature into a GitHub issue before opening a PR.
  • Add tests to cover the fixed bug(s) or the new introduced feature(s) (if appropriate).
  • Update the API documentation is a new function is added or an existing one is deleted.

Refactoring/Clean/Docstring branch.

  • Refactored src/openqdc -> openqdc/
  • Updated pyproject.toml
  • Updated mkdocs.toml
  • Tutorial notebook small update/rerun
  • Package versioning
  • Added a CLI to download datasets (raw or preprocessed) + some basic informations on what datasets we offer.
  • DESS -> DES
  • Added some missing dependency to env.yml file for docs generation.
  • Upload and download progress bar.
  • Fixed the import test
  • Added a classmethod to instantiate the datasets without calling the init to allow the preprocessing of raw files or some debugging
  • Upgraded environments and action files black version to >= 24 to fix the failing github actions
  • TypeAlias changes to make it compatible with py3.8 and py3.9
  • Some small cleaning around and some docstrings + new as_iter() method in the base class to return the dataset as iterator on the normal dictionary object or ase Atoms object.

openqdc/cli.py Outdated
] = None,
):
"""
Download preprocessed datasets from openQDC.
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Please update the documentation so the help can tell the user more info about the arguments.

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Updated. Typer has also --help for the subcommands, I will make it more clear in the readme.

@FNTwin FNTwin merged commit 9e46f2c into develop Mar 8, 2024
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@FNTwin FNTwin deleted the refactoring branch March 8, 2024 19:28
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2 participants