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Update tests
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@kavanase
kavanase committed Sep 18, 2023
1 parent 452022b commit 1b6458e
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6 changes: 3 additions & 3 deletions tests/test_generation.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2707,17 +2707,17 @@ def test_sb2si2te6(self):
Si_i_C1_Si2.28 [-4,-3,-2,-1,0,+1,+2,+3,+4] [0.209,0.208,0.361] 18f
Si_i_C1_Si2.39 [-4,-3,-2,-1,0,+1,+2,+3,+4] [0.001,0.336,0.243] 18f
Si_i_C3_Si2.64 [-4,-3,-2,-1,0,+1,+2,+3,+4] [0.000,0.000,0.318] 6c
Si_i_C3i [-4,-3,-2,-1,0,+1,+2,+3,+4] [0.000,0.000,0.000] 3a
Si_i_C3i_Te2.81 [-4,-3,-2,-1,0,+1,+2,+3,+4] [0.000,0.000,0.000] 3a
Sb_i_C1_Si2.20 [-3,-2,-1,0,+1,+2,+3,+4,+5] [0.179,0.359,0.167] 18f
Sb_i_C1_Si2.28 [-3,-2,-1,0,+1,+2,+3,+4,+5] [0.209,0.208,0.361] 18f
Sb_i_C1_Si2.39 [-3,-2,-1,0,+1,+2,+3,+4,+5] [0.001,0.336,0.243] 18f
Sb_i_C3_Si2.64 [-3,-2,-1,0,+1,+2,+3,+4,+5] [0.000,0.000,0.318] 6c
Sb_i_C3i [-3,-2,-1,0,+1,+2,+3,+4,+5] [0.000,0.000,0.000] 3a
Sb_i_C3i_Te2.81 [-3,-2,-1,0,+1,+2,+3,+4,+5] [0.000,0.000,0.000] 3a
Te_i_C1_Si2.20 [-2,-1,0,+1,+2,+3,+4] [0.179,0.359,0.167] 18f
Te_i_C1_Si2.28 [-2,-1,0,+1,+2,+3,+4] [0.209,0.208,0.361] 18f
Te_i_C1_Si2.39 [-2,-1,0,+1,+2,+3,+4] [0.001,0.336,0.243] 18f
Te_i_C3_Si2.64 [-2,-1,0,+1,+2,+3,+4] [0.000,0.000,0.318] 6c
Te_i_C3i [-2,-1,0,+1,+2,+3,+4] [0.000,0.000,0.000] 3a
Te_i_C3i_Te2.81 [-2,-1,0,+1,+2,+3,+4] [0.000,0.000,0.000] 3a
\n"""
"The number in the Wyckoff label is the site multiplicity/degeneracy of that defect "
"in the conventional ('conv.') unit cell, which comprises 6 formula unit(s) of "
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88 changes: 44 additions & 44 deletions tests/test_plotting.py
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Original file line number Diff line number Diff line change
Expand Up @@ -120,13 +120,13 @@ def test_format_defect_name(self):
defect_species="vac_1_Cd_0",
include_site_info_in_name=False,
)
assert formatted_name == "$V_{Cd}^{0}$"
assert formatted_name == "$\\it{V}\\!$ $_{Cd}^{0}$"
# test with site number included
formatted_name = plotting._format_defect_name(
defect_species="vac_1_Cd_0",
include_site_info_in_name=True,
)
assert formatted_name == "$V_{Cd_{1}}^{0}$"
assert formatted_name == "$\\it{V}\\!$ $_{Cd_{1}}^{0}$"

# test interstitial case with site number excluded
formatted_name = plotting._format_defect_name(
Expand Down Expand Up @@ -159,13 +159,13 @@ def test_format_defect_name(self):
defect_species="Vac_1_Cd_0",
include_site_info_in_name=False,
)
assert formatted_name == "$V_{Cd}^{0}$"
assert formatted_name == "$\\it{V}\\!$ $_{Cd}^{0}$"
# test uppercase vacancy (pymatgen default name) with site number included
formatted_name = plotting._format_defect_name(
defect_species="Vac_1_Cd_0",
include_site_info_in_name=True,
)
assert formatted_name == "$V_{Cd_{1}}^{0}$"
assert formatted_name == "$\\it{V}\\!$ $_{Cd_{1}}^{0}$"

# test substitution with site number excluded
formatted_name = plotting._format_defect_name(
Expand Down Expand Up @@ -228,14 +228,14 @@ def test_format_defect_name(self):
defect_species="vac_4_P_-2",
include_site_info_in_name=False,
)
assert formatted_name == "$V_{P}^{-2}$"
assert formatted_name == "$\\it{V}\\!$ $_{P}^{-2}$"

# test vacancy with site number included, current doped format
formatted_name = plotting._format_defect_name(
defect_species="vac_4_P_-2",
include_site_info_in_name=True,
)
assert formatted_name == "$V_{P_{4}}^{-2}$"
assert formatted_name == "$\\it{V}\\!$ $_{P_{4}}^{-2}$"

# check exceptions raised: invalid charge or defect_species
# test error catching:
Expand All @@ -260,20 +260,20 @@ def test_format_defect_name(self):
)

defect_species_name_dict = {
"vac_Cd_mult32_0": "$V_{Cd}^{0}$",
"VSb_0": "$V_{Sb}^{0}$",
"VI_9": "$V_{I}^{+9}$",
"V_Sb_0": "$V_{Sb}^{0}$",
"V_I,_-2": "$V_{I}^{-2}$",
"V_I_-2": "$V_{I}^{-2}$",
"VacSb_2": "$V_{Sb}^{+2}$",
"VacI_2": "$V_{I}^{+2}$",
"Vac_Sb_3": "$V_{Sb}^{+3}$",
"Vac_I_1": "$V_{I}^{+1}$",
"VaSb_3": "$V_{Sb}^{+3}$",
"VaI_9": "$V_{I}^{+9}$",
"Va_Sb_10": "$V_{Sb}^{+10}$",
"Va_I_4": "$V_{I}^{+4}$",
"vac_Cd_mult32_0": "$\\it{V}\\!$ $_{Cd}^{0}$",
"VSb_0": "$\\it{V}\\!$ $_{Sb}^{0}$",
"VI_9": "$\\it{V}\\!$ $_{I}^{+9}$",
"V_Sb_0": "$\\it{V}\\!$ $_{Sb}^{0}$",
"V_I,_-2": "$\\it{V}\\!$ $_{I}^{-2}$",
"V_I_-2": "$\\it{V}\\!$ $_{I}^{-2}$",
"VacSb_2": "$\\it{V}\\!$ $_{Sb}^{+2}$",
"VacI_2": "$\\it{V}\\!$ $_{I}^{+2}$",
"Vac_Sb_3": "$\\it{V}\\!$ $_{Sb}^{+3}$",
"Vac_I_1": "$\\it{V}\\!$ $_{I}^{+1}$",
"VaSb_3": "$\\it{V}\\!$ $_{Sb}^{+3}$",
"VaI_9": "$\\it{V}\\!$ $_{I}^{+9}$",
"Va_Sb_10": "$\\it{V}\\!$ $_{Sb}^{+10}$",
"Va_I_4": "$\\it{V}\\!$ $_{I}^{+4}$",
"i_Sb_1": "Sb$_i^{+1}$",
"Sb_i_3": "Sb$_i^{+3}$",
"iSb_8": "Sb$_i^{+8}$",
Expand All @@ -296,12 +296,12 @@ def test_format_defect_name(self):
"Sub_Ni_on_Li_mult32_0": "Ni$_{Li}^{0}$",
"Sub_Ni_on_Li_mult32_+1": "Ni$_{Li}^{+1}$",
"Sub_Ni_on_Li_mult32_2": "Ni$_{Li}^{+2}$",
"Vac_Li_mult32_-1": "$V_{Li}^{-1}$",
"Vac_Li_mult32_-2": "$V_{Li}^{-2}$",
"Vac_Li_mult32_0": "$V_{Li}^{0}$",
"Vac_Li_mult32_+1": "$V_{Li}^{+1}$",
"v_Cd_-1": "$V_{Cd}^{-1}$",
"v_Te_+2": "$V_{Te}^{+2}$",
"Vac_Li_mult32_-1": "$\\it{V}\\!$ $_{Li}^{-1}$",
"Vac_Li_mult32_-2": "$\\it{V}\\!$ $_{Li}^{-2}$",
"Vac_Li_mult32_0": "$\\it{V}\\!$ $_{Li}^{0}$",
"Vac_Li_mult32_+1": "$\\it{V}\\!$ $_{Li}^{+1}$",
"v_Cd_-1": "$\\it{V}\\!$ $_{Cd}^{-1}$",
"v_Te_+2": "$\\it{V}\\!$ $_{Te}^{+2}$",
"Cd_i_C3v_+2": "Cd$_i^{+2}$",
"Cd_i_m32_2": "Cd$_i^{+2}$",
"Cd_i_Td_Cd2.83_+2": "Cd$_i^{+2}$",
Expand All @@ -326,7 +326,7 @@ def test_format_defect_name(self):
assert formatted_name == expected_name

defect_species_w_site_info_name_dict = {
"vac_Cd_mult32_0": "$V_{Cd_{m32}}^{0}$",
"vac_Cd_mult32_0": "$\\it{V}\\!$ $_{Cd_{m32}}^{0}$",
"Int_Li_mult64_-1": "Li$_{i_{m64}}^{-1}$",
"Int_Li_mult64_-2": "Li$_{i_{m64}}^{-2}$",
"Int_Li_mult64_0": "Li$_{i_{m64}}^{0}$",
Expand All @@ -342,23 +342,23 @@ def test_format_defect_name(self):
"Sub_Ni_on_Li_mult32_0": "Ni$_{Li_{m32}}^{0}$",
"Sub_Ni_on_Li_mult32_1": "Ni$_{Li_{m32}}^{+1}$",
"Sub_Ni_on_Li_mult32_2": "Ni$_{Li_{m32}}^{+2}$",
"Vac_Li_mult32_-1": "$V_{Li_{m32}}^{-1}$",
"Vac_Li_mult32_-2": "$V_{Li_{m32}}^{-2}$",
"Vac_Li_mult32_0": "$V_{Li_{m32}}^{0}$",
"Vac_Li_mult32_1": "$V_{Li_{m32}}^{+1}$",
"v_Cd_-1": "$V_{Cd}^{-1}$",
"v_Te_2": "$V_{Te}^{+2}$",
"v_Tea_2": "$V_{Te}^{+2}$",
"Vac_Li_mult32_-1": "$\\it{V}\\!$ $_{Li_{m32}}^{-1}$",
"Vac_Li_mult32_-2": "$\\it{V}\\!$ $_{Li_{m32}}^{-2}$",
"Vac_Li_mult32_0": "$\\it{V}\\!$ $_{Li_{m32}}^{0}$",
"Vac_Li_mult32_1": "$\\it{V}\\!$ $_{Li_{m32}}^{+1}$",
"v_Cd_-1": "$\\it{V}\\!$ $_{Cd}^{-1}$",
"v_Te_2": "$\\it{V}\\!$ $_{Te}^{+2}$",
"v_Tea_2": "$\\it{V}\\!$ $_{Te}^{+2}$",
"Te_Cd_s32_2": "Te$_{Cd_{s32}}^{+2}$",
"Te_Cd_s32c_2": "Te$_{Cd_{s32c}}^{+2}$",
"Cd_Te_+2": "Cd$_{Te}^{+2}$",
"Cd_Te_2": "Cd$_{Te}^{+2}$",
"Cd_i_C3v_+2": "Cd$_{i_{C3v}}^{+2}$",
"Cd_i_Td_Te2.83_2": "Cd$_{i_{Td-Te2.83}}^{+2}$",
"Te_i_Td_Cd2.83_-2": "Te$_{i_{Td-Cd2.83}}^{-2}$",
"v_O_C3v_0": "$V_{O_{C3v}}^{0}$",
"v_O_C3v_1": "$V_{O_{C3v}}^{+1}$",
"v_O_D4h_2": "$V_{O_{D4h}}^{+2}$",
"v_O_C3v_0": "$\\it{V}\\!$ $_{O_{C3v}}^{0}$",
"v_O_C3v_1": "$\\it{V}\\!$ $_{O_{C3v}}^{+1}$",
"v_O_D4h_2": "$\\it{V}\\!$ $_{O_{D4h}}^{+2}$",
"Y_O_D4h_0": "Y$_{O_{D4h}}^{0}$",
"Ti_Y_+2": "Ti$_{Y}^{+2}$",
"Ti_O_D4h_0": "Ti$_{O_{D4h}}^{0}$",
Expand All @@ -367,8 +367,8 @@ def test_format_defect_name(self):
"Y_i_Cs_O1.71_-2": "Y$_{i_{Cs-O1.71}}^{-2}$",
"Y_i_Cs_O1.95_2": "Y$_{i_{Cs-O1.95}}^{+2}$",
"Y_i_D2d_0": "Y$_{i_{D2d}}^{0}$",
"v_O_C1_0": "$V_{O_{C1}}^{0}$",
"v_O_C3_8": "$V_{O_{C3}}^{+8}$",
"v_O_C1_0": "$\\it{V}\\!$ $_{O_{C1}}^{0}$",
"v_O_C3_8": "$\\it{V}\\!$ $_{O_{C3}}^{+8}$",
"Li_i_C1_Li1.75_0": "Li$_{i_{C1-Li1.75}}^{0}$",
"Li_i_C1_O1.72_1": "Li$_{i_{C1-O1.72}}^{+1}$",
"Li_i_C1_O1.78_2": "Li$_{i_{C1-O1.78}}^{+2}$",
Expand All @@ -383,11 +383,11 @@ def test_format_defect_name(self):
"Cu_i_C3v_Ag1.80_0": "Cu$_{i_{C3v-Ag1.80}}^{0}$",
"Te_i_C1_Cd2.71Te2.71Cd4.25j_-2": "Te$_{i_{C1-Cd2.71Te2.71Cd4.25j}}^{-2}$",
"Te_i_C1_Cd2.71Te2.71Cd4.25l_-2": "Te$_{i_{C1-Cd2.71Te2.71Cd4.25l}}^{-2}$",
"v_Cd_C1_Te2.83Cd4.62Te5.42a_-1": "$V_{Cd_{C1-Te2.83Cd4.62Te5.42a}}^{-1}$",
"v_Cd_C1_Te2.83Cd4.62Te5.42b_-1": "$V_{Cd_{C1-Te2.83Cd4.62Te5.42b}}^{-1}$",
"v_Cd_C3v_Cd2.71_-1": "$V_{Cd_{C3v-Cd2.71}}^{-1}$",
"v_Cd_C3v_Te2.83Cd4.25_-1": "$V_{Cd_{C3v-Te2.83Cd4.25}}^{-1}$",
"v_Cd_C3v_Te2.83Cd4.62_-1": "$V_{Cd_{C3v-Te2.83Cd4.62}}^{-1}$",
"v_Cd_C1_Te2.83Cd4.62Te5.42a_-1": "$\\it{V}\\!$ $_{Cd_{C1-Te2.83Cd4.62Te5.42a}}^{-1}$",
"v_Cd_C1_Te2.83Cd4.62Te5.42b_-1": "$\\it{V}\\!$ $_{Cd_{C1-Te2.83Cd4.62Te5.42b}}^{-1}$",
"v_Cd_C3v_Cd2.71_-1": "$\\it{V}\\!$ $_{Cd_{C3v-Cd2.71}}^{-1}$",
"v_Cd_C3v_Te2.83Cd4.25_-1": "$\\it{V}\\!$ $_{Cd_{C3v-Te2.83Cd4.25}}^{-1}$",
"v_Cd_C3v_Te2.83Cd4.62_-1": "$\\it{V}\\!$ $_{Cd_{C3v-Te2.83Cd4.62}}^{-1}$",
}
for (
defect_species,
Expand Down

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