Pre commit

[MTLehner]

Description

This PR adds pre-commit to the repo. This will help to keep the code clean and up to standarts

Todos

TODOs moved to next PR. See Issue #227

Status

• Ready to go

[codecov]

Codecov Report

Merging #221 (e07c23e) into release3 (bb9b66e) will decrease coverage by 0.76%.
The diff coverage is n/a.

@@             Coverage Diff              @@
##           release3     #221      +/-   ##
============================================
- Coverage     53.47%   52.70%   -0.77%     
============================================
  Files            93       93              
  Lines         12647    12884     +237     
============================================
+ Hits           6763     6791      +28     
- Misses         5884     6093     +209     

Flag	Coverage Δ
unittests	52.70% <ø> (-0.77%)	⬇️

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

Impacted Files	Coverage Δ
pygromos/__init__.py	100.00% <ø> (ø)
pygromos/analysis/coordinate_analysis.py	29.41% <ø> (ø)
pygromos/analysis/energy_analysis.py	50.00% <ø> (ø)
pygromos/analysis/error_estimate.py	100.00% <ø> (ø)
pygromos/analysis/free_energy_calculation.py	66.97% <ø> (-0.16%)	⬇️
pygromos/data/__init__.py	100.00% <ø> (ø)
pygromos/data/ene_ana_libs/__init__.py	0.00% <ø> (ø)
pygromos/data/ff/Gromos2016H66/__init__.py	100.00% <ø> (ø)
pygromos/data/ff/Gromos54A7/__init__.py	100.00% <ø> (ø)
pygromos/data/ff/MixHexGromos54A7/__init__.py	0.00% <ø> (ø)
... and 126 more

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[RiesBen]

This is a huge formatting change, but I think it is very good :)

[pultar]

What about this hook:

  - repo: https://github.com/myint/autoflake
    rev: v1.4
    hooks:
      - id: autoflake
        name: Removes unused variables
        args:
          - --in-place
          - --remove-all-unused-imports
          - --expand-star-imports
          - --ignore-init-module-imports

[MTLehner]

Does not work right now. All import related formatting are destroying the code due to files like _all_blocks

[MTLehner]

Does not work right now. All import related formatting are destroying the code due to files like _all_blocks

We first need to fix the code. But this will be a second PR as mentioned in issue #227

[pultar]

Looks like lots of good cleanup! My code is still running.