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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Oct 2, 2023
1 parent 5f9adf8 commit b556adf
Showing 1 changed file with 54 additions and 9 deletions.
63 changes: 54 additions & 9 deletions tests/io/test_fleur_inpgen.py
Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,12 @@ def test_write_inpgen_file_defaults_dict(file_regression):

param = 5.43
cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
kinds = [{
'symbols': ('Si',),
'weights': (1.0,),
'mass': 28.0855,
'name': 'Si'
}]
sites = [{
'position': (0.0, 0.0, 0.0),
'kind_name': 'Si'
Expand All @@ -37,7 +42,12 @@ def test_write_inpgen_file_magmom_str(file_regression):

param = 5.43
cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
kinds = [{
'symbols': ('Si',),
'weights': (1.0,),
'mass': 28.0855,
'name': 'Si'
}]
sites = [{
'position': (0.0, 0.0, 0.0),
'kind_name': 'Si',
Expand All @@ -63,7 +73,12 @@ def test_write_inpgen_file_magmom_float(file_regression):

param = 5.43
cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
kinds = [{
'symbols': ('Si',),
'weights': (1.0,),
'mass': 28.0855,
'name': 'Si'
}]
sites = [{
'position': (0.0, 0.0, 0.0),
'kind_name': 'Si',
Expand All @@ -89,7 +104,12 @@ def test_write_inpgen_file_magmom_list(file_regression):

param = 5.43
cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
kinds = [{
'symbols': ('Si',),
'weights': (1.0,),
'mass': 28.0855,
'name': 'Si'
}]
sites = [{
'position': (0.0, 0.0, 0.0),
'kind_name': 'Si',
Expand All @@ -115,7 +135,12 @@ def test_write_inpgen_file_defaults_dict_filename(file_regression):

param = 5.43
cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
kinds = [{
'symbols': ('Si',),
'weights': (1.0,),
'mass': 28.0855,
'name': 'Si'
}]
sites = [{
'position': (0.0, 0.0, 0.0),
'kind_name': 'Si'
Expand All @@ -140,7 +165,12 @@ def test_write_inpgen_file_defaults_str(file_regression):

param = 5.43
cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
kinds = [{
'symbols': ('Si',),
'weights': (1.0,),
'mass': 28.0855,
'name': 'Si'
}]
sites = [{
'position': (0.0, 0.0, 0.0),
'kind_name': 'Si'
Expand Down Expand Up @@ -197,7 +227,12 @@ def test_write_inpgen_file_parameters(file_regression):

param = 5.43
cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
kinds = [{
'symbols': ('Si',),
'weights': (1.0,),
'mass': 28.0855,
'name': 'Si'
}]
sites = [{
'position': (0.0, 0.0, 0.0),
'kind_name': 'Si'
Expand Down Expand Up @@ -242,7 +277,12 @@ def test_write_inpgen_file_econfig(file_regression):

param = 5.43
cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
kinds = [{
'symbols': ('Si',),
'weights': (1.0,),
'mass': 28.0855,
'name': 'Si'
}]
sites = [{
'position': (0.0, 0.0, 0.0),
'kind_name': 'Si'
Expand Down Expand Up @@ -289,7 +329,12 @@ def test_write_inpgen_file_soc_qss(file_regression):

param = 5.43
cell = [[0, param / 2., param / 2.], [param / 2., 0, param / 2.], [param / 2., param / 2., 0]]
kinds = [{'symbols': ('Si',), 'weights': (1.0,), 'mass': 28.0855, 'name': 'Si'}]
kinds = [{
'symbols': ('Si',),
'weights': (1.0,),
'mass': 28.0855,
'name': 'Si'
}]
sites = [{
'position': (0.0, 0.0, 0.0),
'kind_name': 'Si'
Expand Down

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