remove deprecated argument names in relax torque workchain

JuDFTteam · Nov 25, 2022 · a5a8705 · a5a8705
1 parent 8e37500
commit a5a8705
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Showing 3 changed files with 9 additions and 8 deletions.
diff --git a/aiida_fleur/workflows/relax_torque.py b/aiida_fleur/workflows/relax_torque.py
@@ -352,7 +352,7 @@ def generate_new_fleurinp(self):
 
         fm = FleurinpModifier(old_fleurinp)
         for i, angle in enumerate(zip(new_angles['alphas'], new_angles['betas'])):
-            fm.set_atomgroup(attributedict={'nocoParams': {'beta': angle[1], 'alpha': angle[0]}}, position=i+1)
+            fm.set_atomgroup({'nocoParams': {'beta': angle[1], 'alpha': angle[0]}}, position=i+1)
 
         new_fleurinpdata = fm.freeze()
 

diff --git a/aiida_fleur/workflows/scf.py b/aiida_fleur/workflows/scf.py
@@ -518,13 +518,14 @@ def change_fleurinp(self):
             else:
                 fleurmode.set_inpchanges({'itmax': itmax, 'minDistance': 0.0, 'gw': 1})
         elif converge_mode == 'torque':
+            #TODO: Allow to select orbitals
             dist = wf_dict.get('density_converged')
             fleurmode.set_inpchanges({
                 'itmax': self.ctx.default_itmax,
                 'minDistance': dist,
-                'l_noco': 'T',
+                'l_noco': True,
                 # 'numbands': 'all',
-                'ctail': 'F'
+                'ctail': False
             })
             fleurmode.set_complex_tag('greensFunction',
                                       changes={
@@ -541,8 +542,8 @@ def change_fleurinp(self):
                                           }
                                       },
                                       create=True)
-            fleurmode.set_species(species_name='all',
-                                  attributedict={
+            fleurmode.set_species('all',
+                                  {
                                       'torqueCalculation': {
                                           'kkintgrCutoff': 'd',
                                           'greensfElements': {
@@ -554,8 +555,8 @@ def change_fleurinp(self):
                                       }
                                   },
                                   create=True)
-            fleurmode.set_attrib_value(attributename='l_mperp', attribv='T', tag_name='mtNocoParams')
-            fleurmode.set_attrib_value(attributename='l_mperp', attribv='T', tag_name='greensFunction')
+            fleurmode.set_attrib_value('l_mperp', True, tag_name='mtNocoParams')
+            fleurmode.set_attrib_value('l_mperp', True, tag_name='greensFunction')
 
         # apply further user dependend changes
         if fchanges:

diff --git a/docs/source/user_guide/data/fleurinp_data.rst b/docs/source/user_guide/data/fleurinp_data.rst
@@ -165,4 +165,4 @@ line to ``inpxml_changes`` of workchain parameters:
   # in this example the atomgroup, to which the atom with label '222' belongs,
   # will be modified
   fm = FleurinpModifier(SomeFleurinp)
-  fm.set_atomgroup_label(attributedict={'force': {'relaxXYZ': 'FFF'}, atom_label='                 222')
+  fm.set_atomgroup_label({'force': {'relaxXYZ': 'FFF'}, atom_label='                 222')