pyemaps 2.0.0__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (112) hide show
  1. pyemaps/COPYING +798 -0
  2. pyemaps/CifFile/CifFile_module.py +3117 -0
  3. pyemaps/CifFile/StarFile.py +2496 -0
  4. pyemaps/CifFile/TypeContentsParser.py +82 -0
  5. pyemaps/CifFile/YappsStarParser_1_0.py +289 -0
  6. pyemaps/CifFile/YappsStarParser_1_1.py +288 -0
  7. pyemaps/CifFile/YappsStarParser_2_0.py +369 -0
  8. pyemaps/CifFile/YappsStarParser_STAR2.py +382 -0
  9. pyemaps/CifFile/__init__.py +7 -0
  10. pyemaps/CifFile/drel/__init__.py +1 -0
  11. pyemaps/CifFile/drel/drel_ast_yacc.py +582 -0
  12. pyemaps/CifFile/drel/drel_lex.py +228 -0
  13. pyemaps/CifFile/drel/drel_runtime.py +126 -0
  14. pyemaps/CifFile/drel/parsetab.py +185 -0
  15. pyemaps/CifFile/drel/py_from_ast.py +628 -0
  16. pyemaps/CifFile/parsetab.py +185 -0
  17. pyemaps/CifFile/yapps3_compiled_rt.py +390 -0
  18. pyemaps/README.md +201 -0
  19. pyemaps/__config__.py +91 -0
  20. pyemaps/__init__.py +233 -0
  21. pyemaps/__main__.py +219 -0
  22. pyemaps/__version__.py +1 -0
  23. pyemaps/cdata/Aluminium.xtl +4 -0
  24. pyemaps/cdata/AluminiumOxide.xtl +5 -0
  25. pyemaps/cdata/Aluminium_FCC.xtl +4 -0
  26. pyemaps/cdata/BariumTitanate_180k.xtl +6 -0
  27. pyemaps/cdata/BariumTitanate_270k.xtl +7 -0
  28. pyemaps/cdata/BariumTitanate_Tetra.xtl +7 -0
  29. pyemaps/cdata/BiMnO3.xtl +27 -0
  30. pyemaps/cdata/Boron_Tetra.xtl +8 -0
  31. pyemaps/cdata/CadmiumSelenide_Hex.xtl +5 -0
  32. pyemaps/cdata/CadmiumSulfide_Cubic.xtl +5 -0
  33. pyemaps/cdata/CadmiumSulfide_Hex.xtl +5 -0
  34. pyemaps/cdata/Chromium_BCC.xtl +4 -0
  35. pyemaps/cdata/CoSb3_Skutterudite.xtl +5 -0
  36. pyemaps/cdata/CopperOxide.xtl +5 -0
  37. pyemaps/cdata/Copper_FCC.xtl +4 -0
  38. pyemaps/cdata/Cu2O_Cuprite.xtl +5 -0
  39. pyemaps/cdata/Diamond.xtl +4 -0
  40. pyemaps/cdata/ErbiumPyrogermanate.xtl +9 -0
  41. pyemaps/cdata/FePd_Tetra.xtl +5 -0
  42. pyemaps/cdata/FeS2_Pyrite.xtl +15 -0
  43. pyemaps/cdata/GalliumAntimonide.xtl +5 -0
  44. pyemaps/cdata/GalliumArsenide.xtl +5 -0
  45. pyemaps/cdata/GalliumNitride.xtl +5 -0
  46. pyemaps/cdata/Germanium.xtl +4 -0
  47. pyemaps/cdata/Gold_FCC.xtl +4 -0
  48. pyemaps/cdata/IndiumArsenide.xtl +5 -0
  49. pyemaps/cdata/LaMnO3.xtl +7 -0
  50. pyemaps/cdata/LeadZirconateTitanate.xtl +8 -0
  51. pyemaps/cdata/Li2MnO3.xtl +13 -0
  52. pyemaps/cdata/NaFeO2.xtl +6 -0
  53. pyemaps/cdata/Nb3Sn.xtl +5 -0
  54. pyemaps/cdata/Pentacene.xtl +39 -0
  55. pyemaps/cdata/Silicon.xtl +4 -0
  56. pyemaps/cdata/StrontiumTitanate.xtl +6 -0
  57. pyemaps/cdata/TelluriumDioxide.xtl +5 -0
  58. pyemaps/cdata/TinDioxide_RT.xtl +5 -0
  59. pyemaps/cdata/TitaniumDioxide_Anatase.xtl +5 -0
  60. pyemaps/cdata/TitaniumDioxide_Rutile.xtl +5 -0
  61. pyemaps/cdata/TungstenDiselenide.xtl +5 -0
  62. pyemaps/cdata/VanadiumDioxide_RT.xtl +6 -0
  63. pyemaps/cdata/ZincOxide.xtl +5 -0
  64. pyemaps/cdata/Zinc_HCP.xtl +4 -0
  65. pyemaps/cdata/ZirconiumNitride.xtl +5 -0
  66. pyemaps/cdata/limno2.xtl +6 -0
  67. pyemaps/crystals.py +1415 -0
  68. pyemaps/ddiffs.py +147 -0
  69. pyemaps/diffract/__init__.py +70 -0
  70. pyemaps/diffract/bloch_dec.py +779 -0
  71. pyemaps/diffract/csf_dec.py +242 -0
  72. pyemaps/diffract/dif_dec.py +519 -0
  73. pyemaps/diffract/dpgen_dec.py +175 -0
  74. pyemaps/diffract/mxtal_dec.py +201 -0
  75. pyemaps/diffract/powder_dec.py +137 -0
  76. pyemaps/diffract/stereo_dec.py +111 -0
  77. pyemaps/display.py +791 -0
  78. pyemaps/emcontrols.py +1017 -0
  79. pyemaps/errors.py +266 -0
  80. pyemaps/fileutils.py +1001 -0
  81. pyemaps/kdiffs.py +1221 -0
  82. pyemaps/license.txt +42 -0
  83. pyemaps/samples/adf.py +137 -0
  84. pyemaps/samples/al.img +0 -0
  85. pyemaps/samples/al_dpgen.py +57 -0
  86. pyemaps/samples/al_ediom.py +94 -0
  87. pyemaps/samples/convert_image.py +88 -0
  88. pyemaps/samples/dm_diff.py +225 -0
  89. pyemaps/samples/mask.im3 +0 -0
  90. pyemaps/samples/powder.py +51 -0
  91. pyemaps/samples/raw.img +0 -0
  92. pyemaps/samples/si_bloch.py +120 -0
  93. pyemaps/samples/si_constructor.py +51 -0
  94. pyemaps/samples/si_csf.py +59 -0
  95. pyemaps/samples/si_dif.py +134 -0
  96. pyemaps/samples/si_lacbed.py +59 -0
  97. pyemaps/samples/si_pyemaps.py +80 -0
  98. pyemaps/samples/si_scm.py +156 -0
  99. pyemaps/samples/si_stereo.py +116 -0
  100. pyemaps/scattering/__init__.py +26 -0
  101. pyemaps/scattering/sct_dec.py +31 -0
  102. pyemaps/spg/__init__.py +25 -0
  103. pyemaps/spg/spg_dec.py +60 -0
  104. pyemaps/stackimg.py +1031 -0
  105. pyemaps/xtal.py +222 -0
  106. pyemaps-2.0.0.dist-info/METADATA +231 -0
  107. pyemaps-2.0.0.dist-info/RECORD +112 -0
  108. pyemaps-2.0.0.dist-info/WHEEL +5 -0
  109. pyemaps-2.0.0.dist-info/entry_points.txt +2 -0
  110. pyemaps-2.0.0.dist-info/licenses/COPYING +798 -0
  111. pyemaps-2.0.0.dist-info/licenses/license.txt +42 -0
  112. pyemaps-2.0.0.dist-info/top_level.txt +1 -0
pyemaps/cdata/LaMnO3.xtl ADDED
@@ -0,0 +1,7 @@
1
+ crystal LaMnO3: dw = iso
2
+ cell 5.73600 7.70300 5.54000 90.000 90.000 90.000
3
+ atom la#1 0.049400 0.250000 0.991300 0.25 1.0
4
+ atom mn#1 0.000000 0.000000 0.500000 0.21 1.0
5
+ atom o#1 0.487600 0.250000 0.072900 0.5 1.0
6
+ atom o#2 0.195600 0.539700 0.228000 0.5 1.0
7
+ spg 62 1
pyemaps/cdata/LeadZirconateTitanate.xtl ADDED
@@ -0,0 +1,8 @@
1
+ crystal LeadZirconateTitanate: dw = bij
2
+ cell 5.7129 5.7073 4.1435 90.0000 90.1990 90.0000
3
+ atom pb 0.000000 0.000000 0.000000 0.016148 0.015696 0.013107 0.000000 0.010507 0.000000 1.000000
4
+ atom zr 0.492600 0.000000 0.573800 0.000031 0.000031 0.000058 0.000000 0.000000 0.000000 0.520000
5
+ atom ti 0.506000 0.000000 0.596000 0.000031 0.000031 0.000058 0.000000 0.000000 0.000000 0.480000
6
+ atom o 0.478200 0.000000 0.089900 0.000097 0.000097 0.000185 0.000000 0.000000 0.000000 1.000000
7
+ atom o 0.230100 0.248400 0.608800 0.000102 0.000102 0.000194 0.000000 0.000000 0.000000 1.000000
8
+ spg 8 1
pyemaps/cdata/Li2MnO3.xtl ADDED
@@ -0,0 +1,13 @@
1
+ crystal Li2MnO3: dw = uij
2
+ cell 4.92100 8.52600 9.60600 90.000 99.470 90.000
3
+ atom li#1 0.241000 0.089000 0.010000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
4
+ atom li#2 0.250000 0.250000 0.500000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
5
+ atom li#3 0.000000 0.757000 0.250000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.87500
6
+ atom mn#1 0.000000 0.757000 0.250000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.12500
7
+ atom mn#2 0.000000 0.410100 0.250000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
8
+ atom mn#3 0.000000 0.075700 0.250000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.87500
9
+ atom li#4 0.000000 0.075700 0.250000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.12500
10
+ atom o#1 0.107900 0.256000 0.136400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
11
+ atom o#2 0.141000 0.565500 0.137100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
12
+ atom o#3 0.141000 0.916900 0.139800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
13
+ spg 15 1
pyemaps/cdata/NaFeO2.xtl ADDED
@@ -0,0 +1,6 @@
1
+ crystal NaFeO2: dw = iso
2
+ cell 3.02210 3.02210 16.08170 90.000 90.000 120.000
3
+ atom na#1 0.000000 0.000000 0.000000 0.5 1.00000
4
+ atom fe#1 0.000000 0.000000 0.500000 0.5 1.00000
5
+ atom o#1 0.000000 0.000000 0.231000 0.5 1.00000
6
+ spg 166 1
pyemaps/cdata/Nb3Sn.xtl ADDED
@@ -0,0 +1,5 @@
1
+ crystal Nb3Sn: dw = iso
2
+ cell 5.272 5.272 5.272 90.000 90.000 90.000
3
+ atom nb#1 0.250000 0.0 0.50000 0.5 1.00000
4
+ atom sn#1 0.000000 0.0 0.0 0.5 1.00000
5
+ spg 223 1
pyemaps/cdata/Pentacene.xtl ADDED
@@ -0,0 +1,39 @@
1
+ crystal Pentacene: dw = bij
2
+ cell 6.2660 7.7750 14.5300 76.4750 87.6820 84.6840
3
+ atom c 0.699400 0.403500 0.014900 0.000205 0.000141 0.000040 -0.000015 -0.000002 -0.000017 1.000000
4
+ atom c 0.541000 0.371900 0.086400 0.027000 0.024000 0.038000 -0.003000 -0.003000 -0.008000 1.000000
5
+ atom c 0.577600 0.247000 0.173600 0.035000 0.037000 0.036000 0.004000 -0.011000 -0.014000 1.000000
6
+ atom c 0.420000 0.221200 0.244300 0.041000 0.030000 0.029000 0.000000 -0.009000 -0.014000 1.000000
7
+ atom c 0.455100 0.097900 0.332700 0.036000 0.044000 0.039000 -0.001000 -0.003000 -0.010000 1.000000
8
+ atom c 0.298600 0.076400 0.400900 0.048000 0.057000 0.041000 -0.007000 -0.006000 -0.003000 1.000000
9
+ atom c 0.096700 0.174100 0.385100 0.046000 0.065000 0.034000 -0.007000 0.000000 -0.010000 1.000000
10
+ atom c 0.054800 0.291300 0.302000 0.034000 0.045000 0.042000 -0.001000 0.003000 -0.017000 1.000000
11
+ atom c 0.213200 0.321600 0.228300 0.033000 0.024000 0.042000 -0.002000 -0.006000 -0.012000 1.000000
12
+ atom c 0.175500 0.443600 0.143200 0.024000 0.036000 0.042000 0.002000 -0.001000 -0.013000 1.000000
13
+ atom c 0.664100 0.528500 -0.070900 0.027000 0.032000 0.035000 0.000000 -0.003000 -0.016000 1.000000
14
+ atom c -0.181400 -0.044200 -0.040800 0.024000 0.032000 0.039000 0.001000 0.000000 -0.014000 1.000000
15
+ atom c -0.154800 -0.099100 0.058200 0.028000 0.020000 0.032000 0.002000 0.001000 -0.007000 1.000000
16
+ atom c -0.305400 -0.198600 0.117200 0.034000 0.031000 0.032000 -0.001000 -0.013000 -0.009000 1.000000
17
+ atom c -0.279700 -0.253000 0.212900 0.027000 0.039000 0.041000 -0.002000 -0.003000 -0.016000 1.000000
18
+ atom c -0.431000 -0.354200 0.275400 0.033000 0.033000 0.050000 -0.008000 0.004000 -0.008000 1.000000
19
+ atom c -0.401000 -0.407900 0.370400 0.051000 0.044000 0.041000 -0.009000 0.012000 -0.004000 1.000000
20
+ atom c -0.213100 -0.363600 0.411400 0.046000 0.054000 0.042000 -0.006000 -0.002000 -0.012000 1.000000
21
+ atom c -0.068100 -0.268100 0.356400 0.043000 0.036000 0.043000 -0.003000 -0.003000 -0.009000 1.000000
22
+ atom c -0.095700 -0.208300 0.255400 0.048000 0.025000 0.027000 0.000000 0.003000 -0.006000 1.000000
23
+ atom c 0.055500 -0.110600 0.198500 0.025000 0.039000 0.035000 -0.004000 -0.011000 -0.014000 1.000000
24
+ atom c -0.033200 0.053700 -0.100400 0.011160 0.011831 0.003958 -0.000420 -0.002016 -0.002783 1.000000
25
+ atom h 0.832470 0.339150 0.024790 0.000246 0.000169 0.000048 -0.000017 -0.000002 -0.000021 1.000000
26
+ atom h 0.709580 0.181060 0.183680 0.000271 0.000186 0.000053 -0.000019 -0.000002 -0.000023 1.000000
27
+ atom h 0.586490 0.031220 0.343890 0.000305 0.000209 0.000059 -0.000022 -0.000003 -0.000026 1.000000
28
+ atom h 0.324760 -0.003510 0.458630 0.000382 0.000262 0.000075 -0.000027 -0.000003 -0.000032 1.000000
29
+ atom h -0.008660 0.157580 0.432550 0.000375 0.000257 0.000073 -0.000027 -0.000003 -0.000032 1.000000
30
+ atom h -0.079760 0.353290 0.292830 0.000303 0.000208 0.000059 -0.000021 -0.000003 -0.000026 1.000000
31
+ atom h 0.042630 0.508210 0.133240 0.000257 0.000176 0.000050 -0.000018 -0.000002 -0.000022 1.000000
32
+ atom h -0.301510 -0.074310 -0.067120 0.000238 0.000163 0.000046 -0.000017 -0.000002 -0.000020 1.000000
33
+ atom h -0.425290 -0.228040 0.090450 0.000246 0.000169 0.000048 -0.000017 -0.000002 -0.000021 1.000000
34
+ atom h -0.552800 -0.383680 0.250040 0.000299 0.000205 0.000058 -0.000021 -0.000003 -0.000025 1.000000
35
+ atom h -0.501520 -0.473060 0.408920 0.000356 0.000244 0.000069 -0.000025 -0.000003 -0.000030 1.000000
36
+ atom h -0.192430 -0.401430 0.476250 0.000362 0.000248 0.000071 -0.000026 -0.000003 -0.000031 1.000000
37
+ atom h 0.051880 -0.240140 0.383700 0.000314 0.000215 0.000061 -0.000022 -0.000003 -0.000027 1.000000
38
+ atom h 0.174440 -0.082270 0.226360 0.000245 0.000168 0.000048 -0.000017 -0.000002 -0.000021 1.000000
39
+ spg 1 1
pyemaps/cdata/Silicon.xtl ADDED
@@ -0,0 +1,4 @@
1
+ crystal Silicon: dw = iso
2
+ cell 5.4307 5.4307 5.4307 90 90 90
3
+ atom si 0.125 0.125 0.125 0.4668 1.00
4
+ spg 227 2
pyemaps/cdata/StrontiumTitanate.xtl ADDED
@@ -0,0 +1,6 @@
1
+ crystal StrontiumTitanate: dw = uij
2
+ cell 3.89960 3.89960 3.89960 90.000 90.000 90.000
3
+ atom sr#1 0.000000 0.000000 0.000000 0.0036 0.0036 0.0036 0.0000 0.0000 0.0000 1.00000
4
+ atom ti#1 0.500000 0.500000 0.500000 0.0031 0.0031 0.0031 0.0000 0.0000 0.0000 1.00000
5
+ atom o#1 0.000000 0.500000 0.500000 0.0025 0.0076 0.0076 0.0000 0.0000 0.0000 1.00000
6
+ spg 221 1
pyemaps/cdata/TelluriumDioxide.xtl ADDED
@@ -0,0 +1,5 @@
1
+ crystal TelluriumDioxide: dw = uij
2
+ cell 4.80820 4.80820 7.61200 90.000 90.000 90.000
3
+ atom te#1 0.026800 0.026800 0.000000 0.0069 0.0069 0.0086 -0.0013 -0.0001 0.0001 1.00000
4
+ atom o#1 0.138600 0.257600 0.186200 0.0113 0.0129 0.0119 -0.0043 -0.0017 -0.0053 1.00000
5
+ spg 92 1
pyemaps/cdata/TinDioxide_RT.xtl ADDED
@@ -0,0 +1,5 @@
1
+ crystal TinDioxide_RT: dw = uij
2
+ cell 4.73580 4.73580 3.18510 90.000 90.000 90.000
3
+ atom sn#1 0.000000 0.000000 0.000000 0.0035 0.0035 0.0041 -0.0003 0.0000 0.0000 1.00000
4
+ atom o#1 0.305300 0.305300 0.000000 0.0061 0.0061 0.0054 -0.0037 0.0000 0.0000 1.00000
5
+ spg 136 1
pyemaps/cdata/TitaniumDioxide_Anatase.xtl ADDED
@@ -0,0 +1,5 @@
1
+ crystal TitaniumDioxide_Anatase: dw = uij
2
+ cell 3.78450 3.78450 9.51430 90.000 90.000 90.000
3
+ atom ti#1 0.000000 0.000000 0.000000 0.0052 0.0052 0.0070 0.0000 0.0000 0.0000 1.00000
4
+ atom o#1 0.000000 0.000000 0.208060 0.0117 0.0027 0.0072 0.0000 0.0000 0.0000 1.00000
5
+ spg 141 1
pyemaps/cdata/TitaniumDioxide_Rutile.xtl ADDED
@@ -0,0 +1,5 @@
1
+ crystal TitaniumDioxide_Rutile: dw = uij
2
+ cell 4.59373 4.59373 2.95812 90.000 90.000 90.000
3
+ atom ti#1 0.000000 0.000000 0.000000 0.0012 0.0012 0.0011 -0.0002 0.0000 0.0000 1.00000
4
+ atom o#1 0.304690 0.304690 0.000000 0.0031 0.0031 0.0026 -0.0009 0.0000 0.0000 1.00000
5
+ spg 136 1
pyemaps/cdata/TungstenDiselenide.xtl ADDED
@@ -0,0 +1,5 @@
1
+ crystal TungstenDiselenide: dw = uij
2
+ cell 3.28200 3.28200 12.96000 90.000 90.000 120.000
3
+ atom w#1 0.333300 0.666700 0.250000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
4
+ atom se#1 0.333300 0.666700 0.621100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.00000
5
+ spg 194 1
pyemaps/cdata/VanadiumDioxide_RT.xtl ADDED
@@ -0,0 +1,6 @@
1
+ crystal VanadiumDioxide_RT: dw = uij
2
+ cell 8.44030 8.44030 7.66600 90.000 90.000 90.000
3
+ atom v#1 0.448180 0.724550 0.129390 0.0056 0.0066 0.0037 0.0007 -0.0001 0.0000 1.00000
4
+ atom o#1 0.403900 0.748100 0.377600 0.0098 0.0080 0.0046 -0.0007 -0.0010 -0.0008 1.00000
5
+ atom o#2 0.409900 0.410800 0.373200 0.0094 0.0098 0.0105 0.0016 -0.0010 0.0000 1.00000
6
+ spg 130 1
pyemaps/cdata/ZincOxide.xtl ADDED
@@ -0,0 +1,5 @@
1
+ crystal ZincOxide: dw = iso
2
+ cell 3.243 3.243 5.195 90 90 120
3
+ atom zn 0.3333333 0.6666667 0.0 0.31 1.0
4
+ atom o 0.3333333 0.6666667 0.3826 0.55 1.0
5
+ spg 186 1
pyemaps/cdata/Zinc_HCP.xtl ADDED
@@ -0,0 +1,4 @@
1
+ crystal Zinc_HCP: dw = iso
2
+ cell 2.66500 2.66500 4.94700 90.000 90.000 120.000
3
+ atom zn#0 0.333333 0.666667 0.250000 1.1400 1.00000
4
+ spg 194 1
pyemaps/cdata/ZirconiumNitride.xtl ADDED
@@ -0,0 +1,5 @@
1
+ crystal ZirconiumNitride: dw = iso
2
+ cell 4.57300 4.57300 4.57300 90.000 90.000 90.000
3
+ atom zr#0 0.500000 0.500000 0.500000 0.4000 1.00000
4
+ atom n#0 0.000000 0.000000 0.000000 0.4000 1.00000
5
+ spg 225 1
pyemaps/cdata/limno2.xtl ADDED
@@ -0,0 +1,6 @@
1
+ crystal limno2: dw = uij
2
+ cell 2.83961 2.83961 14.48600 90.000 90.000 120.000
3
+ atom li#1 0.000000 0.000000 0.500000 0.0136 0.0136 0.0136 0.0000 0.0000 0.0000 0.48000
4
+ atom mn#1 0.000000 0.000000 0.000000 0.0033 0.0033 0.0033 0.0000 0.0000 0.0000 0.89000
5
+ atom o#1 0.000000 0.000000 0.264600 0.0142 0.0142 0.0142 0.0000 0.0000 0.0000 1.00000
6
+ spg 166 1