def create_new_fleurinp(self):
"""
create a new fleurinp from the old with certain parameters
"""
# TODO allow change of kpoint mesh?, tria?
wf_dict = self.inputs.wf_parameters.get_dict()
nkpts = wf_dict.get('nkpts', 500)
# how can the user say he want to use the given kpoint mesh, ZZ nkpts : False/0
sigma = wf_dict.get('sigma', 0.005)
emin = wf_dict.get('emin', -0.30)
emax = wf_dict.get('emax', 0.80)
fleurmode = FleurinpModifier(self.inputs.fleurinp)
#change_dict = {'band': True, 'ndir' : -1, 'minEnergy' : self.inputs.wf_parameters.get_dict().get('minEnergy', -0.30000000),
#'maxEnergy' : self.inputs.wf_parameters.get_dict().get('manEnergy','0.80000000'),
#'sigma' : self.inputs.wf_parameters.get_dict().get('sigma', '0.00500000')}
change_dict = {'band': True, 'ndir' : 0, 'minEnergy' : emin,
'maxEnergy' : emax, 'sigma' : sigma} #'ndir' : 1, 'pot8' : True
fleurmode.set_inpchanges(change_dict)
if nkpts:
fleurmode.set_nkpts(count=nkpts)
#fleurinp_new.replace_tag()
fleurmode.show(validate=True, display=False) # needed?
fleurinp_new = fleurmode.freeze()
self.ctx.fleurinp1 = fleurinp_new
def test_fleurinp_modifier2(create_fleurinp, inpxml_etree):
"""Tests if fleurinp_modifier with various other modifations methods,
the detailed tests for method functionality is tested elsewhere."""
from aiida_fleur.tools.xml_util import eval_xpath
fleurinp_tmp = create_fleurinp(inpxmlfilefolder)
etree = inpxml_etree(inpxmlfilefolder)
fm = FleurinpModifier(fleurinp_tmp)
actions = fm.get_avail_actions()
assert isinstance(actions, dict)
new_tag = eval_xpath(etree, '/fleurInput/calculationSetup/scfLoop')
fm.delete_tag('/fleurInput/calculationSetup/scfLoop')
fm.replace_tag('/fleurInput/calculationSetup/cutoffs', new_tag)
fm.delete_att('/fleurInput/calculationSetup/soc', 'theta')
fm.create_tag('/fleurInput/calculationSetup/soc', 'theta')
fm.xml_set_all_text('/fleurInput/cell/symmetryOperations/symOp/row-1', 'test text')
fm.xml_set_text_occ('/fleurInput/cell/symmetryOperations/symOp/row-1', 'test text')
fm.xml_set_text('/fleurInput/cell/symmetryOperations/symOp/row-1', 'test text')
fm.xml_set_all_attribv('/fleurInput/calculationSetup/soc', 'theta', 12)
fm.xml_set_first_attribv('/fleurInput/calculationSetup/soc', 'theta', 12)
fm.xml_set_attribv_occ('/fleurInput/calculationSetup/soc', 'theta', 12)
fm.set_species_label(' 222', {'mtSphere': {'radius': 3.333}})
fm.set_atomgr_att_label(attributedict={'force': [('relaxXYZ', 'FFF')]}, atom_label=' 222')
fm.set_atomgr_att(attributedict={'force': [('relaxXYZ', 'TFF')]}, species='Fe-1')
fm.set_nkpts(500, gamma='T')
fm.set_kpath({'gamma': (0, 0, 0), 'L': (0.1, 0.1, 0.1)}, 300)
fm.add_num_to_att('/fleurInput/calculationSetup/soc', 'theta', 4)
#fm.set_species1
fm.show()
#fleurmode.set_switch({'dos': True})
fleurmode.set_inpchanges({})
fleurmode.set_inpchanges({'dos': True})
tria = True
nkpts = 800
change_dict = {'dos': True, 'ndir' : -1, 'minEnergy' : -0.8,
'maxEnergy' : 0.8, 'sigma' : 0.005}
fleurmode.set_inpchanges(change_dict)
if tria:
change_dict = {'mode': 'tria'}
fleurmode.set_inpchanges(change_dict)
if nkpts:
fleurmode.set_nkpts(count=nkpts)
'''
fleurmode.set_species('W-1', {'radius' : 3.5})
fleurmode.change_atom('forces', True, position=(0.0, 0.0, 0.0))
fleurmode.set_xpath('/fleurinput/@dos', True)
'''
'''
name = 'Na-1'
xpathn = '/fleurInput/atomSpecies/species[@name = "{}"]/mtSphere'.format(name)# 'radius':
attributename = 'radius'
attribv = 0.0000
fleurmode.xml_set_all_attribv(xpathn, attributename, attribv)
xpathn = '/fleurInput/atomSpecies/species/mtSphere'
xpathn = '/fleurInput'