Code

Workflows Base Module#229

Code

Merged

orbeckst merged 79 commits intodevelopBecksteinlab/MDPOW:developfrom workflows-baseBecksteinlab/MDPOW:workflows-baseCopy head branch name to clipboardApr 4, 2023

+361-4

Commits

Commits on Jan 15, 2023

• initialize workflows base PR

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• initial transfer of workflows base module files and testing data from PR227 and PR217

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• initialize workflows registry module

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Commits on Feb 7, 2023

• minor updates and reminders for when PR217 is merged

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  2416a44

• add base functionality with workflows registry module, core functions work with workflows.dihedrals

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Commits on Feb 14, 2023

• remove old testing data

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• pre-merge prep review and changes

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• Merge branch 'develop' into workflows-base

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• docs

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• add option to provide a directory for csv file to be saved from output of directory_paths

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• docs

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• fix import names

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• add new testing data, .csv for workflows base module

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• initialize workflows tests

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• update existing tests, issue with temp dirs and files still exists

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Commits on Feb 17, 2023

• change file paths and naming conventions

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• Update test_workflows_base.py

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• change base test assert value

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• assert df value

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Commits on Feb 18, 2023

• tests, directory path dataframes

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Commits on Feb 21, 2023

• directory_paths csv input test, unsure if additional assertion needed

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• test errors, exceptions, logging, workflows base module

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Commits on Mar 4, 2023

• add workflows to STATES dictioonary

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• change and update testing resource paths and add fixtures for tests

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Commits on Mar 21, 2023

• fix double and single quotes and string formatting in workflows base and test module

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• edit docs

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• cleanup tests

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• Merge branch 'develop' into workflows-base

  orbeckst

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  03c64ba

Commits on Mar 25, 2023

• add documentation for workflows registry

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• Merge branch 'workflows-base' of github.com:Becksteinlab/MDPOW into workflows-base

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• registry docs

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• docs, and new entry in CHANGES

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Commits on Mar 28, 2023

• doc changes for registry

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• registry docs

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• registry docs

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• registry docs

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• registry docs

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• docs

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• docs

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• docs and naming conventions

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• tests and docs, naming conventions

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• remove deprecated test

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  936b2de

• Merge branch 'develop' into workflows-base

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  94c0320

Commits on Mar 31, 2023

• docs and formatting

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• reduce and reorganize try/except method to remove ambiguity and increase clarity

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• docs

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• Merge branch 'workflows-base' of github.com:Becksteinlab/MDPOW into workflows-base

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• docs

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• reST workflows registry table for docs

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• registry doc table

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• registry doc table

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• registry doc table

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• registry docs

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• registry docs

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• registry docs

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• registry docs

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• registry docs

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• registry docs

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• registry docs

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Commits on Apr 1, 2023

• registry docs

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• registry docs

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• registry docs

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• registry docs

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Commits on Apr 4, 2023

• Apply suggestions from code review

  orbeckst

  authored
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