dict.setdefault instead of if key not in dict: dict[key] = ...

[janosh]

There are a bunch more cases like

if "parse_dos" not in self.task_document_kwargs:
    # parse DOS only for uniform band structure
    self.task_document_kwargs["parse_dos"] = mode == "uniform"

if "parse_bandstructure" not in self.task_document_kwargs:
    self.task_document_kwargs["parse_bandstructure"] = mode

# copy previous inputs
if "additional_cp2k_files" not in self.copy_cp2k_kwargs:
    self.copy_cp2k_kwargs["additional_cp2k_files"] = ("wfn",)

which can be simplified to

# parse DOS only for uniform band structure
self.task_document_kwargs.setdefault("parse_dos", mode == "uniform")
self.task_document_kwargs.setdefault("parse_bandstructure", mode)
# copy previous inputs
self.copy_cp2k_kwargs.setdefault("additional_cp2k_files", ("wfn",))

Might get to them later.

[codecov]

Codecov Report

Merging #452 (9c1a9ff) into main (ff60708) will increase coverage by 0.22%.
Report is 8 commits behind head on main.
The diff coverage is 71.05%.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #452      +/-   ##
==========================================
+ Coverage   65.08%   65.30%   +0.22%     
==========================================
  Files          74       74              
  Lines        7209     7186      -23     
  Branches      950      927      -23     
==========================================
+ Hits         4692     4693       +1     
+ Misses       2216     2208       -8     
+ Partials      301      285      -16     

Files Changed	Coverage Δ
src/atomate2/amset/jobs.py	0.00% <0.00%> (ø)
src/atomate2/common/schemas/cclib.py	77.70% <0.00%> (ø)
src/atomate2/forcefields/schemas.py	94.28% <0.00%> (ø)
src/atomate2/vasp/run.py	40.98% <0.00%> (+0.66%)	⬆️
src/atomate2/vasp/sets/core.py	81.59% <0.00%> (ø)
src/atomate2/cp2k/jobs/core.py	84.72% <40.00%> (+4.45%)	⬆️
src/atomate2/vasp/sets/base.py	69.23% <66.66%> (ø)
src/atomate2/vasp/jobs/phonons.py	85.18% <83.33%> (+4.95%)	⬆️
src/atomate2/vasp/jobs/core.py	91.30% <90.00%> (+5.59%)	⬆️
src/atomate2/cp2k/jobs/base.py	93.33% <100.00%> (+4.80%)	⬆️
... and 3 more