Skip to content

Conversation

@fwaibl
Copy link

@fwaibl fwaibl commented Jun 29, 2023

Description

I noticed that the tests are currently failing due to an incompatibility with pandas version 2. The solution is to use pd.concat instead of DataFrame.append.

Todos

Similar problems might arise in other files, but it is hard to find them reliably. I found the object NOE_violations in files/otherfiles/noe_output.py

@codecov
Copy link

codecov bot commented Jun 29, 2023

Codecov Report

Merging #309 (4bdb3c0) into main (f0f8c14) will increase coverage by 0.54%.
The diff coverage is 90.90%.

@@            Coverage Diff             @@
##             main     #309      +/-   ##
==========================================
+ Coverage   54.40%   54.94%   +0.54%     
==========================================
  Files          93       93              
  Lines       14349    14339      -10     
==========================================
+ Hits         7806     7879      +73     
+ Misses       6543     6460      -83     
Flag Coverage Δ
unittests 54.94% <90.90%> (+0.54%) ⬆️

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files Coverage Δ
pygromos/files/trajectory/trc.py 88.25% <75.00%> (ø)
pygromos/files/otherfiles/noe_output.py 61.86% <93.33%> (+61.86%) ⬆️
pygromos/files/coord/cnf.py 45.36% <100.00%> (ø)
pygromos/files/trajectory/_general_trajectory.py 65.76% <100.00%> (ø)

Franz Waibl added 2 commits July 20, 2023 09:48
* DataFrame.append was previously used in noe_output.py. Replace it for
  pd.concat
* Adds unit tests for the NOE class in noe_output.py
* Simplifies the load_file function
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant