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compSPI / ioSPI

I/O and Data Visualization
MIT License
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Write pseudo-atoms to PDB/mmCIF #53

Closed fredericpoitevin closed 2 years ago

fredericpoitevin commented 2 years ago

Added function to write a PDB/mmCIF file from a numpy array containing pseudo-atom cartesian coordinates.

fredericpoitevin commented 2 years ago

Why are tests failing?

Same as here: https://github.com/compSPI/ioSPI/pull/52#issuecomment-1071053772 Something to do with the OSF tokens.

fredericpoitevin commented 2 years ago

oh there is more to it - sorry did not catch the error prior making the PR. On it now.

codecov[bot] commented 2 years ago

Codecov Report

Merging #53 (f3c2348) into master (5943c63) will increase coverage by 0.45%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master      #53      +/-   ##
==========================================
+ Coverage   96.43%   96.88%   +0.45%     
==========================================
  Files           5        5              
  Lines         168      192      +24     
==========================================
+ Hits          162      186      +24     
  Misses          6        6
Impacted Files Coverage Δ
ioSPI/atomic_models.py 98.75% <100.00%> (+0.54%) :arrow_up:

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