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Use fixed number of digits for kpoints
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Otherwise, the kpoints coordinates can be 0.49999 instead of 0.5
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@qiaojunfeng
qiaojunfeng committed May 10, 2024
1 parent aa8f6d0 commit 2cc5d11
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Showing 13 changed files with 116 additions and 161 deletions.
8 changes: 6 additions & 2 deletions src/aiida_wannier90/io/_write_win.py
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Original file line number Diff line number Diff line change
Expand Up @@ -330,8 +330,12 @@ def _format_kpoint_path(kpoint_path):
for point1, point2 in path:
coord1 = point_coords[point1]
coord2 = point_coords[point2]
path_line = f"{point1} {coord1[0]} {coord1[1]} {coord1[2]} "
path_line += f" {point2} {coord2[0]} {coord2[1]} {coord2[2]}"
path_line = (
f"{point1} {coord1[0]:14.10f} {coord1[1]:14.10f} {coord1[2]:14.10f} "
)
path_line += (
f" {point2} {coord2[0]:14.10f} {coord2[1]:14.10f} {coord2[2]:14.10f}"
)
res.append(path_line)
return res

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20 changes: 10 additions & 10 deletions tests/calculations/test_local_input/test_default_None_.win
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Original file line number Diff line number Diff line change
Expand Up @@ -10,16 +10,16 @@ As -1.4200000000 1.4200000000 1.4200000000
end atoms_cart

begin kpoint_path
G 0.0 0.0 0.0 X 0.5 0.0 0.5
X 0.5 0.0 0.5 W 0.5 0.25 0.75
W 0.5 0.25 0.75 K 0.375 0.375 0.75
K 0.375 0.375 0.75 G 0.0 0.0 0.0
G 0.0 0.0 0.0 L 0.5 0.5 0.5
L 0.5 0.5 0.5 U 0.625 0.25 0.625
U 0.625 0.25 0.625 W 0.5 0.25 0.75
W 0.5 0.25 0.75 L 0.5 0.5 0.5
L 0.5 0.5 0.5 K 0.375 0.375 0.75
U 0.625 0.25 0.625 X 0.5 0.0 0.5
G 0.0000000000 0.0000000000 0.0000000000 X 0.5000000000 0.0000000000 0.5000000000
X 0.5000000000 0.0000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 K 0.3750000000 0.3750000000 0.7500000000
K 0.3750000000 0.3750000000 0.7500000000 G 0.0000000000 0.0000000000 0.0000000000
G 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 U 0.6250000000 0.2500000000 0.6250000000
U 0.6250000000 0.2500000000 0.6250000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 K 0.3750000000 0.3750000000 0.7500000000
U 0.6250000000 0.2500000000 0.6250000000 X 0.5000000000 0.0000000000 0.5000000000
end kpoint_path

begin kpoints
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20 changes: 10 additions & 10 deletions tests/calculations/test_local_input/test_default_aiida_.win
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Expand Up @@ -10,16 +10,16 @@ As -1.4200000000 1.4200000000 1.4200000000
end atoms_cart

begin kpoint_path
G 0.0 0.0 0.0 X 0.5 0.0 0.5
X 0.5 0.0 0.5 W 0.5 0.25 0.75
W 0.5 0.25 0.75 K 0.375 0.375 0.75
K 0.375 0.375 0.75 G 0.0 0.0 0.0
G 0.0 0.0 0.0 L 0.5 0.5 0.5
L 0.5 0.5 0.5 U 0.625 0.25 0.625
U 0.625 0.25 0.625 W 0.5 0.25 0.75
W 0.5 0.25 0.75 L 0.5 0.5 0.5
L 0.5 0.5 0.5 K 0.375 0.375 0.75
U 0.625 0.25 0.625 X 0.5 0.0 0.5
G 0.0000000000 0.0000000000 0.0000000000 X 0.5000000000 0.0000000000 0.5000000000
X 0.5000000000 0.0000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 K 0.3750000000 0.3750000000 0.7500000000
K 0.3750000000 0.3750000000 0.7500000000 G 0.0000000000 0.0000000000 0.0000000000
G 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 U 0.6250000000 0.2500000000 0.6250000000
U 0.6250000000 0.2500000000 0.6250000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 K 0.3750000000 0.3750000000 0.7500000000
U 0.6250000000 0.2500000000 0.6250000000 X 0.5000000000 0.0000000000 0.5000000000
end kpoint_path

begin kpoints
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20 changes: 10 additions & 10 deletions tests/calculations/test_local_input/test_default_plot.win
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Original file line number Diff line number Diff line change
Expand Up @@ -11,16 +11,16 @@ As -1.4200000000 1.4200000000 1.4200000000
end atoms_cart

begin kpoint_path
G 0.0 0.0 0.0 X 0.5 0.0 0.5
X 0.5 0.0 0.5 W 0.5 0.25 0.75
W 0.5 0.25 0.75 K 0.375 0.375 0.75
K 0.375 0.375 0.75 G 0.0 0.0 0.0
G 0.0 0.0 0.0 L 0.5 0.5 0.5
L 0.5 0.5 0.5 U 0.625 0.25 0.625
U 0.625 0.25 0.625 W 0.5 0.25 0.75
W 0.5 0.25 0.75 L 0.5 0.5 0.5
L 0.5 0.5 0.5 K 0.375 0.375 0.75
U 0.625 0.25 0.625 X 0.5 0.0 0.5
G 0.0000000000 0.0000000000 0.0000000000 X 0.5000000000 0.0000000000 0.5000000000
X 0.5000000000 0.0000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 K 0.3750000000 0.3750000000 0.7500000000
K 0.3750000000 0.3750000000 0.7500000000 G 0.0000000000 0.0000000000 0.0000000000
G 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 U 0.6250000000 0.2500000000 0.6250000000
U 0.6250000000 0.2500000000 0.6250000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 K 0.3750000000 0.3750000000 0.7500000000
U 0.6250000000 0.2500000000 0.6250000000 X 0.5000000000 0.0000000000 0.5000000000
end kpoint_path

begin kpoints
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49 changes: 0 additions & 49 deletions tests/calculations/test_local_input/test_default_remote.win
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This file was deleted.

20 changes: 10 additions & 10 deletions tests/calculations/test_local_input/test_default_wannier_.win
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Original file line number Diff line number Diff line change
Expand Up @@ -10,16 +10,16 @@ As -1.4200000000 1.4200000000 1.4200000000
end atoms_cart

begin kpoint_path
G 0.0 0.0 0.0 X 0.5 0.0 0.5
X 0.5 0.0 0.5 W 0.5 0.25 0.75
W 0.5 0.25 0.75 K 0.375 0.375 0.75
K 0.375 0.375 0.75 G 0.0 0.0 0.0
G 0.0 0.0 0.0 L 0.5 0.5 0.5
L 0.5 0.5 0.5 U 0.625 0.25 0.625
U 0.625 0.25 0.625 W 0.5 0.25 0.75
W 0.5 0.25 0.75 L 0.5 0.5 0.5
L 0.5 0.5 0.5 K 0.375 0.375 0.75
U 0.625 0.25 0.625 X 0.5 0.0 0.5
G 0.0000000000 0.0000000000 0.0000000000 X 0.5000000000 0.0000000000 0.5000000000
X 0.5000000000 0.0000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 K 0.3750000000 0.3750000000 0.7500000000
K 0.3750000000 0.3750000000 0.7500000000 G 0.0000000000 0.0000000000 0.0000000000
G 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 U 0.6250000000 0.2500000000 0.6250000000
U 0.6250000000 0.2500000000 0.6250000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 K 0.3750000000 0.3750000000 0.7500000000
U 0.6250000000 0.2500000000 0.6250000000 X 0.5000000000 0.0000000000 0.5000000000
end kpoint_path

begin kpoints
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20 changes: 10 additions & 10 deletions tests/calculations/test_local_input/test_diffusivity.win
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Expand Up @@ -10,16 +10,16 @@ As -1.4200000000 1.4200000000 1.4200000000
end atoms_cart

begin kpoint_path
G 0.0 0.0 0.0 X 0.5 0.0 0.5
X 0.5 0.0 0.5 W 0.5 0.25 0.75
W 0.5 0.25 0.75 K 0.375 0.375 0.75
K 0.375 0.375 0.75 G 0.0 0.0 0.0
G 0.0 0.0 0.0 L 0.5 0.5 0.5
L 0.5 0.5 0.5 U 0.625 0.25 0.625
U 0.625 0.25 0.625 W 0.5 0.25 0.75
W 0.5 0.25 0.75 L 0.5 0.5 0.5
L 0.5 0.5 0.5 K 0.375 0.375 0.75
U 0.625 0.25 0.625 X 0.5 0.0 0.5
G 0.0000000000 0.0000000000 0.0000000000 X 0.5000000000 0.0000000000 0.5000000000
X 0.5000000000 0.0000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 K 0.3750000000 0.3750000000 0.7500000000
K 0.3750000000 0.3750000000 0.7500000000 G 0.0000000000 0.0000000000 0.0000000000
G 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 U 0.6250000000 0.2500000000 0.6250000000
U 0.6250000000 0.2500000000 0.6250000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 K 0.3750000000 0.3750000000 0.7500000000
U 0.6250000000 0.2500000000 0.6250000000 X 0.5000000000 0.0000000000 0.5000000000
end kpoint_path

begin kpoints
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20 changes: 10 additions & 10 deletions tests/calculations/test_local_input/test_list_projections.win
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Original file line number Diff line number Diff line change
Expand Up @@ -10,16 +10,16 @@ As -1.4200000000 1.4200000000 1.4200000000
end atoms_cart

begin kpoint_path
G 0.0 0.0 0.0 X 0.5 0.0 0.5
X 0.5 0.0 0.5 W 0.5 0.25 0.75
W 0.5 0.25 0.75 K 0.375 0.375 0.75
K 0.375 0.375 0.75 G 0.0 0.0 0.0
G 0.0 0.0 0.0 L 0.5 0.5 0.5
L 0.5 0.5 0.5 U 0.625 0.25 0.625
U 0.625 0.25 0.625 W 0.5 0.25 0.75
W 0.5 0.25 0.75 L 0.5 0.5 0.5
L 0.5 0.5 0.5 K 0.375 0.375 0.75
U 0.625 0.25 0.625 X 0.5 0.0 0.5
G 0.0000000000 0.0000000000 0.0000000000 X 0.5000000000 0.0000000000 0.5000000000
X 0.5000000000 0.0000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 K 0.3750000000 0.3750000000 0.7500000000
K 0.3750000000 0.3750000000 0.7500000000 G 0.0000000000 0.0000000000 0.0000000000
G 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 U 0.6250000000 0.2500000000 0.6250000000
U 0.6250000000 0.2500000000 0.6250000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 K 0.3750000000 0.3750000000 0.7500000000
U 0.6250000000 0.2500000000 0.6250000000 X 0.5000000000 0.0000000000 0.5000000000
end kpoint_path

begin kpoints
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20 changes: 10 additions & 10 deletions tests/calculations/test_local_input/test_no_projections.win
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Original file line number Diff line number Diff line change
Expand Up @@ -10,16 +10,16 @@ As -1.4200000000 1.4200000000 1.4200000000
end atoms_cart

begin kpoint_path
G 0.0 0.0 0.0 X 0.5 0.0 0.5
X 0.5 0.0 0.5 W 0.5 0.25 0.75
W 0.5 0.25 0.75 K 0.375 0.375 0.75
K 0.375 0.375 0.75 G 0.0 0.0 0.0
G 0.0 0.0 0.0 L 0.5 0.5 0.5
L 0.5 0.5 0.5 U 0.625 0.25 0.625
U 0.625 0.25 0.625 W 0.5 0.25 0.75
W 0.5 0.25 0.75 L 0.5 0.5 0.5
L 0.5 0.5 0.5 K 0.375 0.375 0.75
U 0.625 0.25 0.625 X 0.5 0.0 0.5
G 0.0000000000 0.0000000000 0.0000000000 X 0.5000000000 0.0000000000 0.5000000000
X 0.5000000000 0.0000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 K 0.3750000000 0.3750000000 0.7500000000
K 0.3750000000 0.3750000000 0.7500000000 G 0.0000000000 0.0000000000 0.0000000000
G 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 U 0.6250000000 0.2500000000 0.6250000000
U 0.6250000000 0.2500000000 0.6250000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 K 0.3750000000 0.3750000000 0.7500000000
U 0.6250000000 0.2500000000 0.6250000000 X 0.5000000000 0.0000000000 0.5000000000
end kpoint_path

begin kpoints
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20 changes: 10 additions & 10 deletions tests/calculations/test_local_input/test_spin_projections.win
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Original file line number Diff line number Diff line change
Expand Up @@ -11,16 +11,16 @@ As -1.4200000000 1.4200000000 1.4200000000
end atoms_cart

begin kpoint_path
G 0.0 0.0 0.0 X 0.5 0.0 0.5
X 0.5 0.0 0.5 W 0.5 0.25 0.75
W 0.5 0.25 0.75 K 0.375 0.375 0.75
K 0.375 0.375 0.75 G 0.0 0.0 0.0
G 0.0 0.0 0.0 L 0.5 0.5 0.5
L 0.5 0.5 0.5 U 0.625 0.25 0.625
U 0.625 0.25 0.625 W 0.5 0.25 0.75
W 0.5 0.25 0.75 L 0.5 0.5 0.5
L 0.5 0.5 0.5 K 0.375 0.375 0.75
U 0.625 0.25 0.625 X 0.5 0.0 0.5
G 0.0000000000 0.0000000000 0.0000000000 X 0.5000000000 0.0000000000 0.5000000000
X 0.5000000000 0.0000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 K 0.3750000000 0.3750000000 0.7500000000
K 0.3750000000 0.3750000000 0.7500000000 G 0.0000000000 0.0000000000 0.0000000000
G 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 U 0.6250000000 0.2500000000 0.6250000000
U 0.6250000000 0.2500000000 0.6250000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 K 0.3750000000 0.3750000000 0.7500000000
U 0.6250000000 0.2500000000 0.6250000000 X 0.5000000000 0.0000000000 0.5000000000
end kpoint_path

begin kpoints
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20 changes: 10 additions & 10 deletions tests/calculations/test_remote_input/test_default_remote.win
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Original file line number Diff line number Diff line change
Expand Up @@ -10,16 +10,16 @@ As -1.4200000000 1.4200000000 1.4200000000
end atoms_cart

begin kpoint_path
G 0.0 0.0 0.0 X 0.5 0.0 0.5
X 0.5 0.0 0.5 W 0.5 0.25 0.75
W 0.5 0.25 0.75 K 0.375 0.375 0.75
K 0.375 0.375 0.75 G 0.0 0.0 0.0
G 0.0 0.0 0.0 L 0.5 0.5 0.5
L 0.5 0.5 0.5 U 0.625 0.25 0.625
U 0.625 0.25 0.625 W 0.5 0.25 0.75
W 0.5 0.25 0.75 L 0.5 0.5 0.5
L 0.5 0.5 0.5 K 0.375 0.375 0.75
U 0.625 0.25 0.625 X 0.5 0.0 0.5
G 0.0000000000 0.0000000000 0.0000000000 X 0.5000000000 0.0000000000 0.5000000000
X 0.5000000000 0.0000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 K 0.3750000000 0.3750000000 0.7500000000
K 0.3750000000 0.3750000000 0.7500000000 G 0.0000000000 0.0000000000 0.0000000000
G 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 U 0.6250000000 0.2500000000 0.6250000000
U 0.6250000000 0.2500000000 0.6250000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 K 0.3750000000 0.3750000000 0.7500000000
U 0.6250000000 0.2500000000 0.6250000000 X 0.5000000000 0.0000000000 0.5000000000
end kpoint_path

begin kpoints
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20 changes: 10 additions & 10 deletions tests/calculations/test_remote_input/test_unk_symlink.win
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Original file line number Diff line number Diff line change
Expand Up @@ -11,16 +11,16 @@ As -1.4200000000 1.4200000000 1.4200000000
end atoms_cart

begin kpoint_path
G 0.0 0.0 0.0 X 0.5 0.0 0.5
X 0.5 0.0 0.5 W 0.5 0.25 0.75
W 0.5 0.25 0.75 K 0.375 0.375 0.75
K 0.375 0.375 0.75 G 0.0 0.0 0.0
G 0.0 0.0 0.0 L 0.5 0.5 0.5
L 0.5 0.5 0.5 U 0.625 0.25 0.625
U 0.625 0.25 0.625 W 0.5 0.25 0.75
W 0.5 0.25 0.75 L 0.5 0.5 0.5
L 0.5 0.5 0.5 K 0.375 0.375 0.75
U 0.625 0.25 0.625 X 0.5 0.0 0.5
G 0.0000000000 0.0000000000 0.0000000000 X 0.5000000000 0.0000000000 0.5000000000
X 0.5000000000 0.0000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 K 0.3750000000 0.3750000000 0.7500000000
K 0.3750000000 0.3750000000 0.7500000000 G 0.0000000000 0.0000000000 0.0000000000
G 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 U 0.6250000000 0.2500000000 0.6250000000
U 0.6250000000 0.2500000000 0.6250000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 K 0.3750000000 0.3750000000 0.7500000000
U 0.6250000000 0.2500000000 0.6250000000 X 0.5000000000 0.0000000000 0.5000000000
end kpoint_path

begin kpoints
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20 changes: 10 additions & 10 deletions tests/io/test_win_writer/test_create_win_string.win
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Original file line number Diff line number Diff line change
Expand Up @@ -10,16 +10,16 @@ As -1.4200000000 1.4200000000 1.4200000000
end atoms_cart

begin kpoint_path
G 0.0 0.0 0.0 X 0.5 0.0 0.5
X 0.5 0.0 0.5 W 0.5 0.25 0.75
W 0.5 0.25 0.75 K 0.375 0.375 0.75
K 0.375 0.375 0.75 G 0.0 0.0 0.0
G 0.0 0.0 0.0 L 0.5 0.5 0.5
L 0.5 0.5 0.5 U 0.625 0.25 0.625
U 0.625 0.25 0.625 W 0.5 0.25 0.75
W 0.5 0.25 0.75 L 0.5 0.5 0.5
L 0.5 0.5 0.5 K 0.375 0.375 0.75
U 0.625 0.25 0.625 X 0.5 0.0 0.5
G 0.0000000000 0.0000000000 0.0000000000 X 0.5000000000 0.0000000000 0.5000000000
X 0.5000000000 0.0000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 K 0.3750000000 0.3750000000 0.7500000000
K 0.3750000000 0.3750000000 0.7500000000 G 0.0000000000 0.0000000000 0.0000000000
G 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 U 0.6250000000 0.2500000000 0.6250000000
U 0.6250000000 0.2500000000 0.6250000000 W 0.5000000000 0.2500000000 0.7500000000
W 0.5000000000 0.2500000000 0.7500000000 L 0.5000000000 0.5000000000 0.5000000000
L 0.5000000000 0.5000000000 0.5000000000 K 0.3750000000 0.3750000000 0.7500000000
U 0.6250000000 0.2500000000 0.6250000000 X 0.5000000000 0.0000000000 0.5000000000
end kpoint_path

begin kpoints
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