PyGromosTools
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replace DataFrame.append for pandas.concat for pandas 2 compatibility
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 Report
Merging #309 (4bdb3c0) into main (f0f8c14) will increase coverage by
0.54%. The diff coverage is90.90%.
@@ 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%) |
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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%) |
:arrow_up: |
| pygromos/files/coord/cnf.py | 45.36% <100.00%> (ø) |
|
| pygromos/files/trajectory/_general_trajectory.py | 65.76% <100.00%> (ø) |