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@rmnldwg rmnldwg released this 04 Sep 09:50
· 6 commits to main since this release
1.0.0
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Learn about vigilant mode.

What's New

Compared to the last "stable" version 0.7.3, everything is basically a full rewrite, has been entirely removed, or is an entirely new feature.

Most importantly, we now rely heavily on pydantic for the CLI and the validation of all command inputs. This allows us to merge and validate inputs from several sources, e.g. multiple YAML files and the CLI args. A schema defining the structure of these is available under schemas/ly.json. This means that e.g. in VS Code, one can reuse this schema for any *.ly.yaml files and get docs and autocompletion.

Below are the changes relative to the last pre-release (1.0.0rc3):

Bug Fixes

  • Change info to core for mid-level lydata columns
  • Use bug-fixed lydata .ly.enhance() method.

Documentation

  • Update documentation for integrate and evidence commands.
  • Improve data collect description.

Features

  • Add integrate command for thermodynamic integration. Thanks @noemibuehrer!
  • Add command spawning websever for interactive data collection.

Miscellaneous Tasks

  • Add missing links to changelog.
  • Add CITATION.cff.

Testing

  • Update tests for new lydata.

Build

  • Add uvicorn, fastapi to deps.
  • Require at least lydata 0.4.0.

Change

  • Make compatible with new lyDATA version.
  • Centralize inverse temperature schedule generation.
  • Store selected log-level globally.
  • Disable properties in collector.

Contributors

noemibuehrer
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