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Added new PDBContainer methods #38

Merged
merged 5 commits into from
Jul 1, 2020
Merged

Added new PDBContainer methods #38

merged 5 commits into from
Jul 1, 2020

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BvB93
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@BvB93 BvB93 commented Jul 1, 2020

  • Added set-based methods to the PDBContainer class: .union(), .intersection(), .difference() & .symmetric_difference().
  • Added PDBContainer.concatenate().
  • Added prop_to_dataframe(), a function for converting property Datasets into DataFrames.

@BvB93 BvB93 added the enhancement New feature or request label Jul 1, 2020
@BvB93 BvB93 added this to the Data-CAT 0.5.0 milestone Jul 1, 2020
@BvB93 BvB93 self-assigned this Jul 1, 2020
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codecov bot commented Jul 1, 2020

Codecov Report

Merging #38 into master will increase coverage by 0.16%.
The diff coverage is 87.61%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #38      +/-   ##
==========================================
+ Coverage   85.05%   85.22%   +0.16%     
==========================================
  Files          13       13              
  Lines        1238     1340     +102     
  Branches      185      203      +18     
==========================================
+ Hits         1053     1142      +89     
- Misses        132      141       +9     
- Partials       53       57       +4     
Impacted Files Coverage Δ
dataCAT/property_dset.py 86.91% <86.27%> (-1.02%) ⬇️
dataCAT/pdb_array.py 91.35% <88.88%> (-0.45%) ⬇️

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BvB93 added a commit to nlesc-nano/CAT that referenced this pull request Jul 1, 2020
See nlesc-nano/data-CAT#38.
* Use the `automodule` directive for documenting the `dataCAT.PDBContainer` class.
* Minor cleaning of the `CAT.workflows.workflow` module.
@BvB93 BvB93 merged commit e349375 into master Jul 1, 2020
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