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a/tests/test_generation.py +++ b/tests/test_generation.py @@ -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 " diff --git a/tests/test_plotting.py b/tests/test_plotting.py index 5ee50709..9b94cf1a 100644 --- a/tests/test_plotting.py +++ b/tests/test_plotting.py @@ -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( @@ -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( @@ -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: @@ -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$_i^{+8}$", @@ -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$_i^{+2}$", @@ -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$_{i_{m64}}^{0}$", @@ -342,13 +342,13 @@ 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$_{Te}^{+2}$", @@ -356,9 +356,9 @@ def test_format_defect_name(self): "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$_{O_{D4h}}^{0}$", @@ -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$_{i_{C1-O1.78}}^{+2}$", @@ -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,