Replace XML modifying functions with their new version "agnostic" counterparts in masci-tools. The FleurinpModifier now inherits from the FleurXMLModifier defined in masci-tools. This defines the apply_modifications method and all the XML modification functions, that do not take a aiida datastructure as input. The FleurinpModifier only injects those functions and adds a Deprecation layer for the functions that have a changed name. These are:

set_atomgr_att -> set_atomgroup
set_atomgr_att_label -> set_atomgroup_label
xml_set_attribv_occ/xml_set_all_attribv -> xml_set_attrib_value_no_create (Can no longer create missing subtags)
xml_set_first_attribv -> xml_set_attrib_value_no_create with occurrences=0 (Can no longer create missing subtags)
xml_set_text_occ/xml_set_all_text -> xml_set_text_no_create (Can no longer create missing subtags)
xml_set_text -> xml_set_text_no_create with occurrences=0 (Can no longer create missing subtags)
create_tag -> xml_create_tag (create_tag is now a higher-level function) (Can no longer create missing subtags)
delete_tag -> xml_delete_tag
replace_tag -> xml_replace_tag
delete_att -> xml_delete_att
add_num_to_att -> add_number_to_first_attrib/add_number_to_attrib

All of these should still work in their old usage but raise DeprecationWarnings

Additionally masci-tools provides the following new functionality

set_attrib_value/set_first_attrib_value -> set attribute values based on the name of the attribute
set_text_value/set_first_text -> set text based on the name of the tag
create_tag -> Create (recursively) a tag in the right place based on the name of the tag
set_simple_tag/set_complex_tag -> general functions for setting attributes tags and subtags based on the name of the tag
rotate_nmmpmat -> rotate a given block of the n_mmp_mat file with euler angles
set_kpointlist -> set a kPointList tag from arrays of coordinates/weights and in the case of Max5 name and type
switch_kpointset -> Swtch the used kpoint set for Max5 and later with a check that the given set exists

TODO:

[x] For ease of development the FleurXMLModifier did not check the signature of the registration methods but were called with *args, **kwargs. This leads to these crashes occurring at the step of actually executing the modifications. EDIT: This point Is actually really hard to solve, since some functions have different signatures for different versions of the input (set_kpointlist does not accept any of the keyword arguments for Max4)

Codecov Report

Merging #116 (ab33f55) into develop (52f2b7b) will increase coverage by 0.81%. The diff coverage is 86.23%.

:exclamation: Current head ab33f55 differs from pull request most recent head c2e4f71. Consider uploading reports for the commit c2e4f71 to get more accurate results

@@             Coverage Diff             @@
##           develop     #116      +/-   ##
===========================================
+ Coverage    64.97%   65.79%   +0.81%     
===========================================
  Files           69       70       +1     
  Lines         9691     9826     +135     
===========================================
+ Hits          6297     6465     +168     
+ Misses        3394     3361      -33

Impacted Files	Coverage Δ
aiida_fleur/tools/xml_aiida_modifiers.py	`80.00% <80.00%> (ø)`
aiida_fleur/data/fleurinpmodifier.py	`90.85% <87.61%> (-3.94%)`	:arrow_down:
aiida_fleur/tools/set_nmmpmat.py	`91.20% <0.00%> (-1.60%)`	:arrow_down:
aiida_fleur/calculation/fleur.py	`71.25% <0.00%> (+0.08%)`	:arrow_up:
aiida_fleur/data/fleurinp.py	`85.38% <0.00%> (+1.55%)`	:arrow_up:
aiida_fleur/tools/xml_util.py	`77.38% <0.00%> (+10.31%)`	:arrow_up:

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JuDFTteam / aiida-fleur

Rework XML modification with new `masci-tools` functionality #116

Codecov Report