REL: Auto-FOX 0.8.10

[BvB93]

• Reorganized the dataframes in FOX.armc.ParamMapping.
• Added the pes_validation keyword. Used for constructing a set of PES descriptors for the purpose of validation.
• Dissallow the specification of duplicate .yaml keys.
• Allow users to provide unique settings for each molecule in PES-averaged ARMC.
• Added tests using CP2K, python 3.9, pre-releases and the minimum supported version of dependencies.
• Removed the plotting and .csv-related entry points.
• Added the param.validation.enforce_constraints keyword; used for checking whether or not initially supplied parameters satisfy all user-provided constraints.
• Added the unit field to the param_metadata dataset.
• Added the new pes.block.ref keyword; used for constructing PES descriptors from qmflows.Result objects rather than the FOX.MultiMolecule instances constructed therefrom.

[codecov[bot]]

Codecov Report

Merging #191 (0866197) into master (2219ef5) will decrease coverage by 0.05%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master     #191      +/-   ##
==========================================
- Coverage   75.63%   75.58%   -0.06%     
==========================================
  Files          55       55              
  Lines        5738     5738              
  Branches      967      967              
==========================================
- Hits         4340     4337       -3     
- Misses       1155     1156       +1     
- Partials      243      245       +2     

Impacted Files	Coverage Δ
FOX/__version__.py	100.00% <100.00%> (ø)
FOX/armc/armc_pt.py	85.00% <0.00%> (-2.50%)	:arrow_down:
FOX/io/read_psf.py	80.41% <0.00%> (ø)

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