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Fix problem with dimensionality #194

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Merged
Harry-Rich merged 4 commits into from
Nov 3, 2025
Merged

Fix problem with dimensionality #194

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722fba5
Fix problem with dimensionality
arm61 Nov 3, 2025
553624c
Remove debug
arm61 Nov 3, 2025
7c5ca5a
More tests
arm61 Nov 3, 2025
8163580
Fix byte string version
arm61 Nov 3, 2025
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12 changes: 6 additions & 6 deletions kinisi/parser.py
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Original file line number Diff line number Diff line change
Expand Up @@ -19,16 +19,16 @@
from .due import Doi, due

DIMENSIONALITY = {
'x': np.s_[0],
'y': np.s_[1],
'z': np.s_[2],
'x': np.s_[0:1],
'y': np.s_[1:2],
'z': np.s_[2:3],
'xy': np.s_[:2],
'xz': np.s_[::2],
'yz': np.s_[1:],
'xyz': np.s_[:],
b'x': np.s_[0],
b'y': np.s_[1],
b'z': np.s_[2],
b'x': np.s_[0:1],
b'y': np.s_[1:2],
b'z': np.s_[2:3],
b'xy': np.s_[:2],
b'xz': np.s_[::2],
b'yz': np.s_[1:],
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12 changes: 12 additions & 0 deletions kinisi/tests/test_parser.py
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Original file line number Diff line number Diff line change
Expand Up @@ -240,6 +240,18 @@ def test_parser_dt(self):
data = parser.Parser(coords, latt, time_step, step_skip, dt, specie_indices, drift_indices, dimension=dimension)
assert_equal(data.dt.size, 140)

def test_parser_one_dimension(self):
data = parser.Parser(coords, latt, time_step, step_skip, dt, specie_indices, drift_indices, dimension='x')
assert_equal(data.displacements.sizes['dimension'], 1)

def test_parser_two_dimension(self):
data = parser.Parser(coords, latt, time_step, step_skip, dt, specie_indices, drift_indices, dimension='xy')
assert_equal(data.displacements.sizes['dimension'], 2)

def test_parser_three_dimension(self):
data = parser.Parser(coords, latt, time_step, step_skip, dt, specie_indices, drift_indices, dimension='xyz')
assert_equal(data.displacements.sizes['dimension'], 3)

def test_parser_datagroup_round_trip(self):
data = parser.Parser(coords, latt, time_step, step_skip, dt, specie_indices, drift_indices, dimension=dimension)
datagroup = data._to_datagroup()
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