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0.1.3rc1

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@timbernat timbernat released this 04 Jan 02:40
· 24 commits to main since this release
v0.1.3rc1
3b84746
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timbernat Timotej Bernat
GPG key ID: 26209D678A2D5D17
Learn about vigilant mode.

Overhaul of README and improvements to dependency management

What's changed

  • Front-facing README completely rewritten to provide:
    • Details on compatible OS and package managers
    • More specific installation instruction
      • Pip-compatible installation instructions
    • Details on installing peripheral AM1-BCC toolkits
  • Simplified dependencies
    • Espaloma_charge is no longer required OR optional in pyproject.toml
    • espaloma_charge dependency in release-build.yml changed from pip-based to conda-based
    • Pre-import checks for cirpy and pubchempy added to smileslib.chemdbqueries
    • Fixed str.capitalize() call in use_case arg to MissingPrerequisitePackage, as this was causing unintended lowercasing later in the string
    • Former "jupyter" and "visuals" optional dependency categories consolidated into single "interactive" category
      • Made "rich" a required dependency
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