See #168

This PR implements a contextmanager inpxml_changes that can be used to simplify the syntax of the inpxml_changes in workflow inputs

#parameters is a dict, which can also already contain an inpxml_changes entry
with inpxml_changes(parameters) as fm: 
    fm.set_inpchanges({'l_noco': True, 'ctail': False})
    fm.set_species('all-Nd', {'electronConfig': {'flipspins': True}})

parameters afterwards

{
'inpxml_changes': [
    ('set_inpchanges', {'changes': {'l_noco': True, 'ctail': False}}'),
    ('set_species', {'species_name': 'all-Nd', 'changes': {'electronConfig': {'flipspins': True}}})
]}

Can also be used with a ProcessBuilder

from aiida import plugins

FleurBandDOS = plugins.WorkflowFactory('fleur.banddos')
inputs = FleurBandDOS.get_builder()

with inpxml_changes(inputs) as fm:
    fm.set_inpchanges({'l_noco': True, 'ctail': False})
    fm.set_species('all-Nd', {'electronConfig': {'flipspins': True}})

inputs.wf_parameters will look exactly like above

Codecov Report

Merging #171 (fa34312) into develop (8823487) will increase coverage by 1.78%. The diff coverage is 91.20%.

:exclamation: Current head fa34312 differs from pull request most recent head 062e60c. Consider uploading reports for the commit 062e60c to get more accurate results

@@             Coverage Diff             @@
##           develop     #171      +/-   ##
===========================================
+ Coverage    70.97%   72.75%   +1.78%     
===========================================
  Files          121      121              
  Lines        14766    16652    +1886     
===========================================
+ Hits         10480    12115    +1635     
- Misses        4286     4537     +251

Impacted Files	Coverage Δ
aiida_fleur/data/fleurinpmodifier.py	`87.78% <84.00%> (+0.14%)`	:arrow_up:
aiida_fleur/data/__init__.py	`100.00% <100.00%> (ø)`
aiida_fleur/data/fleurinp.py	`91.34% <100.00%> (+0.81%)`	:arrow_up:
tests/data/test_fleurinpmodifier.py	`100.00% <100.00%> (ø)`
aiida_fleur/workflows/base_relax.py	`19.67% <0.00%> (-0.22%)`	:arrow_down:
aiida_fleur/calculation/fleur.py	`72.70% <0.00%> (-0.09%)`	:arrow_down:
aiida_fleur/workflows/create_magnetic_film.py	`16.30% <0.00%> (-0.06%)`	:arrow_down:
tests/tools/test_common_fleur_wf.py	`100.00% <0.00%> (ø)`
tests/tools/test_StructureData_util.py	`99.26% <0.00%> (+0.07%)`	:arrow_up:
aiida_fleur/tools/common_fleur_wf_util.py	`96.16% <0.00%> (+0.12%)`	:arrow_up:
... and 16 more

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JuDFTteam / aiida-fleur

Easier `inpxml_changes` specification #171

Codecov Report