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Clean up repo #14

Merged
merged 29 commits into from
Dec 20, 2021
Merged

Clean up repo #14

merged 29 commits into from
Dec 20, 2021

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dominiquesydow
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@dominiquesydow dominiquesydow commented Dec 20, 2021 •
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Description

Clean up this repository.

Todos

  • Make sure repo structure is correct (package folder contains only package-relevant stuff?)
  • What to do with the analysis folder? > Move to docs/exploration folder
  • Revise scripts > Extend README.
  • There are tests for the encoding module!
    • Make all of them pass
    • Set up GHA for them
    • Update badges in README
  • Fix setup.py so that it is possible to use the existing CLI
  • Update README
    • Installation
    • CLI
  • Update CLI: ratar encode (works) and ratar compare (only skeleton, not implemented)

Status

  • Ready to go

@dominiquesydow dominiquesydow linked an issue Dec 20, 2021 that may be closed by this pull request
Packages used #12
Closed
@dominiquesydow
Turn BindingSite from_molecule classmethod back to method
021db4a
@dominiquesydow
Add GHA workflow
0a4b30c
@dominiquesydow
Satisfy black -l 99
60396b8
@dominiquesydow
Update some formatting
d35d671
@dominiquesydow
Ignore tmp test data
b5a633d
@dominiquesydow
Update all similarity functions
7e006b5
@dominiquesydow
Update tutorials for encoding + similarity module!
9e48017
@dominiquesydow
Add scipy to test env
d1b38d3
@dominiquesydow
Docstring formatting
92902d0
@dominiquesydow
Add CLI ratar encode/compare subcommands (compare not implemented)
6cba89a
@dominiquesydow
Update README: Usage, WIP note
8cd19e7
@dominiquesydow
Fix README header levels
57ce5c1
@dominiquesydow
Add badges to README [skip ci]
7dfbc2b
@dominiquesydow
Add nbval to test env
e6fb680
@dominiquesydow
CI: Remove pylint for package; remove lint-format of notebooks
45f2274
@dominiquesydow
Revise scripts; update README with benchmarking datasets
d8ee6ca
@dominiquesydow
Move analysis folder to docs/exploration
be386cb
@dominiquesydow
Satisfy black
90a422b
@dominiquesydow
CI: Remove Windows; remove nb test
d6441f0
@dominiquesydow dominiquesydow mentioned this pull request Dec 20, 2021
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@dominiquesydow dominiquesydow mentioned this pull request Dec 20, 2021
Closed
@dominiquesydow dominiquesydow merged commit 6d65fe4 into master Dec 20, 2021
@dominiquesydow dominiquesydow deleted the update-env branch December 20, 2021 22:51
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Packages used
1 participant
@dominiquesydow