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Adjustments in response to reviewer feedback#48

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lunamorrow merged 3 commits intomainfrom
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Jan 28, 2025
Merged

Adjustments in response to reviewer feedback#48
lunamorrow merged 3 commits intomainfrom
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@lunamorrow
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@lunamorrow lunamorrow commented Jan 24, 2025

Checklist of changes for review:

  • Remove outdated README_worked-examples jupyter notebook and corresponding directory of test files
  • Updated module import paths for PolyTop in 'paper_worked_examples.ipynb' and documentation worked examples
  • New read/write parsers for AMBER, OPLS and CHARMM forcefield ITPs -> opened new issue Add support for AMBER, OPLS and CHARMM force fields #49

Other discussed changes:

  • Remove automated builder

Maybe:

  • New issue to setup parsers for other force fields to/from their respective topology files to/from PolyTop objects
  • Add instructions for where to obtain monomer topologies and other details? (Reviewer 1, Q7)

…-examples' and have updated module import paths in the PolyTop examples both in 'paper_worked_examples.ipynb' and on the documentation
@lunamorrow
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Most recent commit to remove the PolyConf/PolyTop automated polymer builder per request from @recombinatrix. The automated builder has been removed from the module code base and all documentation.

…ructions more explicit for the purpose of debugging a common build error
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Merging this into main for now. May need to make documentation more explicit, make a few changes to example ipynb and add CG example in later PR.

@lunamorrow lunamorrow merged commit 2ca92ce into main Jan 28, 2025
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