REL: Auto-FOX 0.9.0

[BvB93]

Auto-FOX 0.9.0

• Fixed an issue wherein PSFContainer.to_atom_alias_dict would assign incorrect indices to atom aliases.
• Fixed an issue wherein treating an entire ARMC parameter block as frozen could raise.
• Added the FOX.MultiMolecule.lattice property for storing the lattice vectors of periodic systems.
• Added FOX.io.lattice_from_cell, a function for reading lattice vectors from CP2K .cell files.
• Added support for periodic ADF and RDF calculations.
• Added the new job.lattice keyword to the ARMC workflow for specifying lattice vectors of the reference system.
• Lattice vectors are now preserved when interconverting between PLAMS, ASE and Auto-FOX.
• Read the pressure from the CP2K .out file when calculating the bulk modulus, rather than calculating it from scratch.

[codecov[bot]]

Codecov Report

Merging #228 (fb553ba) into master (92993d8) will decrease coverage by 1.91%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master     #228      +/-   ##
==========================================
- Coverage   76.78%   74.86%   -1.92%     
==========================================
  Files          63       63              
  Lines        6604     6601       -3     
  Branches     1155     1155              
==========================================
- Hits         5071     4942     -129     
- Misses       1236     1323      +87     
- Partials      297      336      +39     

Impacted Files	Coverage Δ
FOX/__version__.py	100.00% <100.00%> (ø)
FOX/entry_points.py	24.39% <0.00%> (-23.23%)	:arrow_down:
FOX/logger.py	73.13% <0.00%> (-19.41%)	:arrow_down:
FOX/functions/charge_utils.py	75.00% <0.00%> (-11.30%)	:arrow_down:
FOX/armc/package_manager.py	65.85% <0.00%> (-10.98%)	:arrow_down:
FOX/armc/armc_pt.py	75.00% <0.00%> (-10.00%)	:arrow_down:
FOX/armc/monte_carlo.py	72.22% <0.00%> (-7.88%)	:arrow_down:
FOX/functions/cp2k_utils.py	48.27% <0.00%> (-6.90%)	:arrow_down:
FOX/armc/run_armc.py	68.75% <0.00%> (-3.13%)	:arrow_down:
FOX/io/read_xyz.py	68.11% <0.00%> (-2.90%)	:arrow_down:
... and 8 more

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