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Documentation updates preceding 1.1.0 release#61

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timbernat merged 14 commits into
mainfrom
docs-updates
Jun 12, 2026
Merged

Documentation updates preceding 1.1.0 release#61
timbernat merged 14 commits into
mainfrom
docs-updates

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@timbernat

@timbernat timbernat commented Jun 11, 2026

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Description

Update details and omissions in README and documentation prior to new release. Meant as a non-code follow-on to #58, as well as to address remaining TODOs in #60

Todos

Notable points that this PR has either accomplished or will accomplish.

  • Advertise Python 3.12 compatibility
    • Update places where python=3.11 is specified to 3.12
  • Include polymerization manuscript in docs
    • Add TOC graphic from that manuscript to cached, displayed graphics
  • Update references to espaloma-charge from docs:
    • Remove for param toolkit install snippet In README
    • Point users to OpenFF NAGL/AshGC as the preferred GNN charge model docs/installation/paramtoolkits.rst
    • Remove the Espaloma install command and Espaloma section.
    • Update wording from “all 3” supplementary toolkits to whatever remains after deprecation.
    • Indicate OpenFF NAGL as recommended GNN charging option
  • Remove references to outdated OpenFF boron example
  • Create + link examples PR to ensure notebook changes there reflect what will change here (examples PR #2)

Questions

  • Are packmol versions pins still necessary in examples? If not (test on examples), should be removed also

Status

  • Verify docs build
    • Check correctness of content
    • Make sure all links in docs pages work
  • Ensure quickstart instructions in README is accurate
  • Ready to go

@timbernat timbernat self-assigned this Jun 11, 2026
@timbernat timbernat added documentation Improvements or additions to documentation deprecation Planned retirement of a module, class, or function labels Jun 11, 2026
@timbernat timbernat mentioned this pull request Jun 11, 2026
15 tasks
@timbernat timbernat marked this pull request as ready for review June 12, 2026 06:14
@timbernat timbernat merged commit e048e39 into main Jun 12, 2026
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@timbernat timbernat deleted the docs-updates branch June 12, 2026 06:14
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Deprecate EspalomaCharger support in favor of OpenFF NAGL Support for Python 3.12

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