FIx overlap matrix label issue

IAlibay commented 3 months ago

Partially fixes #806

I realised this morning whilst rewiewing @hannahbaumann's issue that this was missing - I think I just failed to understand why that if branch was added to alchemical analysis originally.

This does not fix the > 1.0 values being returned from PyMBAR, however those might not be fixable either without switching over to PyMBAR 4.

Checklist

[ ] Added a news entry

Developers certificate of origin

[x] I certify that this contribution is covered by the MIT License here and the Developer Certificate of Origin at https://developercertificate.org/.

pep8speaks commented 3 months ago

Hello @IAlibay! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

In the file openfe/analysis/plotting.py:

Line 35:80: E501 line too long (128 > 79 characters) Line 36:80: E501 line too long (104 > 79 characters) Line 36:105: W291 trailing whitespace Line 43:9: E129 visually indented line with same indent as next logical line Line 61:80: E501 line too long (87 > 79 characters) Line 139:80: E501 line too long (93 > 79 characters)

In the file openfe/tests/analysis/test_plotting.py:

Line 104:1: E302 expected 2 blank lines, found 1 Line 105:5: E128 continuation line under-indented for visual indent Line 150:1: E302 expected 2 blank lines, found 1

Comment last updated at 2024-04-11 12:38:55 UTC

codecov[bot] commented 3 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 92.32%. Comparing base (a60aa4c) to head (b2f2c5c). Report is 2 commits behind head on main.

Additional details and impacted files

```diff @@ Coverage Diff @@ ## main #811 +/- ## ========================================== + Coverage 92.31% 92.32% +0.01% ========================================== Files 133 134 +1 Lines 9767 9791 +24 ========================================== + Hits 9016 9040 +24 Misses 751 751 ``` | [Flag](https://app.codecov.io/gh/OpenFreeEnergy/openfe/pull/811/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy) | Coverage Δ | | |---|---|---| | [fast-tests](https://app.codecov.io/gh/OpenFreeEnergy/openfe/pull/811/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy) | `92.32% <100.00%> (+0.01%)` | :arrow_up: | Flags with carried forward coverage won't be shown. [Click here](https://docs.codecov.io/docs/carryforward-flags?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=OpenFreeEnergy#carryforward-flags-in-the-pull-request-comment) to find out more.

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IAlibay commented 2 months ago

Problematic plots:

mbar_high_float_abnorm