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accept dihedrals_kws dictionary as input for use with workflows base and registry #237

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cadeduckworth opened this issue Feb 1, 2023 · 0 comments · Fixed by #229
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accept dihedrals_kws dictionary as input for use with workflows base and registry #237

cadeduckworth opened this issue Feb 1, 2023 · 0 comments · Fixed by #229

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@cadeduckworth
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cadeduckworth commented Feb 1, 2023 •
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link PR #229

  • after merging PR Automated Dihedral Analysis #217
  • modify workflows.dihedral to accept and parse dictionary of kwargs
  • add functionality to automated analyses as they are completed
@cadeduckworth cadeduckworth linked a pull request Feb 21, 2023 that will close this issue
Workflows Base Module #229
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@cadeduckworth cadeduckworth mentioned this issue Feb 21, 2023
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orbeckst pushed a commit that referenced this issue Apr 4, 2023
@cadeduckworth
Workflows Base Module (#229)
cafb300 
* close #237
* add workflows.base (code for reading CSV file of projects and running automated workflows on each project)
* add workflows.registry (with a single example workflow, DihedralAnalysis)
* add new testing data, .csv for workflows base module; add workflows to STATES dictionary
* add documentation for workflows registry and base module
* update CHANGES
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Workflows Base Module Becksteinlab/MDPOW
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