vasputils 0.0.0

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 (209) hide show
  1. data/.document +5 -0
  2. data/Gemfile +18 -0
  3. data/LICENSE.txt +20 -0
  4. data/README.rdoc +19 -0
  5. data/Rakefile +54 -0
  6. data/VERSION +1 -0
  7. data/bin/addVolumeToten.rb +19 -0
  8. data/bin/latticeconstants +14 -0
  9. data/bin/lsvaspdir +60 -0
  10. data/bin/lsvaspseries +95 -0
  11. data/bin/repeatvasp +47 -0
  12. data/bin/symposcar +154 -0
  13. data/lib/vasputils/calcinspector.rb +24 -0
  14. data/lib/vasputils/calcrepeater.rb +27 -0
  15. data/lib/vasputils/calcseries.rb +98 -0
  16. data/lib/vasputils/incar.rb +55 -0
  17. data/lib/vasputils/kpoints.rb +41 -0
  18. data/lib/vasputils/outcar.rb +59 -0
  19. data/lib/vasputils/poscar.rb +168 -0
  20. data/lib/vasputils/potcar.rb +18 -0
  21. data/lib/vasputils/vaspdir.rb +278 -0
  22. data/lib/vasputils.rb +0 -0
  23. data/test/calcseries/dup_finished/try00/CONTCAR +17 -0
  24. data/test/calcseries/dup_finished/try00/INCAR +28 -0
  25. data/test/calcseries/dup_finished/try00/KPOINTS +6 -0
  26. data/test/calcseries/dup_finished/try00/OUTCAR +28 -0
  27. data/test/calcseries/dup_finished/try00/POSCAR +12 -0
  28. data/test/calcseries/dup_finished/try00/POTCAR +2 -0
  29. data/test/calcseries/dup_finished/try00/lock +0 -0
  30. data/test/calcseries/dup_finished/try01/CONTCAR +17 -0
  31. data/test/calcseries/dup_finished/try01/INCAR +28 -0
  32. data/test/calcseries/dup_finished/try01/KPOINTS +6 -0
  33. data/test/calcseries/dup_finished/try01/OUTCAR +28 -0
  34. data/test/calcseries/dup_finished/try01/POSCAR +12 -0
  35. data/test/calcseries/dup_finished/try01/POTCAR +2 -0
  36. data/test/calcseries/dup_finished/try01/lock +0 -0
  37. data/test/calcseries/normal_finished/try00/CONTCAR +17 -0
  38. data/test/calcseries/normal_finished/try00/INCAR +28 -0
  39. data/test/calcseries/normal_finished/try00/KPOINTS +6 -0
  40. data/test/calcseries/normal_finished/try00/OUTCAR +40 -0
  41. data/test/calcseries/normal_finished/try00/POSCAR +12 -0
  42. data/test/calcseries/normal_finished/try00/POTCAR +2 -0
  43. data/test/calcseries/normal_finished/try00/lock +0 -0
  44. data/test/calcseries/normal_finished/try01/CONTCAR +17 -0
  45. data/test/calcseries/normal_finished/try01/INCAR +28 -0
  46. data/test/calcseries/normal_finished/try01/KPOINTS +6 -0
  47. data/test/calcseries/normal_finished/try01/OUTCAR +33 -0
  48. data/test/calcseries/normal_finished/try01/POSCAR +12 -0
  49. data/test/calcseries/normal_finished/try01/POTCAR +2 -0
  50. data/test/calcseries/normal_finished/try01/lock +0 -0
  51. data/test/calcseries/not_finished/try00/CONTCAR +17 -0
  52. data/test/calcseries/not_finished/try00/INCAR +28 -0
  53. data/test/calcseries/not_finished/try00/KPOINTS +6 -0
  54. data/test/calcseries/not_finished/try00/OUTCAR +38 -0
  55. data/test/calcseries/not_finished/try00/POSCAR +12 -0
  56. data/test/calcseries/not_finished/try00/POTCAR +2 -0
  57. data/test/calcseries/not_finished/try00/lock +0 -0
  58. data/test/helper.rb +17 -0
  59. data/test/incar/INCAR.00 +35 -0
  60. data/test/incar/INCAR.01 +28 -0
  61. data/test/kpoints/g123-456 +6 -0
  62. data/test/kpoints/m123-456 +6 -0
  63. data/test/outcar/01-03-INT.OUTCAR +619 -0
  64. data/test/outcar/01-13-FIN.OUTCAR +1436 -0
  65. data/test/outcar/02-05-FIN.OUTCAR +2025 -0
  66. data/test/outcar/03-05-FIN.OUTCAR +2602 -0
  67. data/test/outcar/10-01-FIN.OUTCAR +437 -0
  68. data/test/poscar/NOT_POSCAR +0 -0
  69. data/test/poscar/POSCAR.00 +10 -0
  70. data/test/poscar/POSCAR.01 +12 -0
  71. data/test/poscarparser/POSCAR.00 +10 -0
  72. data/test/poscarparser/POSCAR.01 +12 -0
  73. data/test/potcar/POTCAR +5279 -0
  74. data/test/potcar/POTCAR.allElement +165 -0
  75. data/test/potcar/POTCAR.dummy +3 -0
  76. data/test/repeatVasp/Iter2-Nsw2.00/INCAR +35 -0
  77. data/test/repeatVasp/Iter2-Nsw2.00/KPOINTS +6 -0
  78. data/test/repeatVasp/Iter2-Nsw2.00/POSCAR +12 -0
  79. data/test/repeatVasp/Iter2-Nsw2.00/POTCAR +3151 -0
  80. data/test/repeatVasp/test.sh +3 -0
  81. data/test/test_calcinspector.rb +53 -0
  82. data/test/test_calcrepeater.rb +69 -0
  83. data/test/test_calcseries.rb +77 -0
  84. data/test/test_incar.rb +126 -0
  85. data/test/test_kpoints.rb +110 -0
  86. data/test/test_outcar.rb +162 -0
  87. data/test/test_poscar.rb +209 -0
  88. data/test/test_potcar.rb +65 -0
  89. data/test/test_vaspdir.rb +253 -0
  90. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/CONTCAR +17 -0
  91. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/INCAR +27 -0
  92. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/KPOINTS +6 -0
  93. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/OUTCAR +1436 -0
  94. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POSCAR +12 -0
  95. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POTCAR +3151 -0
  96. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/lock +0 -0
  97. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/CONTCAR +17 -0
  98. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/INCAR +28 -0
  99. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/KPOINTS +6 -0
  100. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/OUTCAR +1436 -0
  101. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POSCAR +12 -0
  102. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POTCAR +3151 -0
  103. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/lock +0 -0
  104. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/CONTCAR +17 -0
  105. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/INCAR +28 -0
  106. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/KPOINTS +6 -0
  107. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/OUTCAR +1436 -0
  108. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POSCAR +12 -0
  109. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POTCAR +3151 -0
  110. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/lock +0 -0
  111. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/CONTCAR +17 -0
  112. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/INCAR +28 -0
  113. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/KPOINTS +6 -0
  114. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/OUTCAR +1436 -0
  115. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POSCAR +12 -0
  116. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POTCAR +3151 -0
  117. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/lock +0 -0
  118. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/CONTCAR +17 -0
  119. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/INCAR +28 -0
  120. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/KPOINTS +6 -0
  121. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/OUTCAR +2602 -0
  122. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POSCAR +12 -0
  123. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POTCAR +3151 -0
  124. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/lock +0 -0
  125. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/CONTCAR +17 -0
  126. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/INCAR +28 -0
  127. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/KPOINTS +6 -0
  128. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/OUTCAR +1436 -0
  129. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POSCAR +12 -0
  130. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POTCAR +3151 -0
  131. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/lock +0 -0
  132. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/CONTCAR +17 -0
  133. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/INCAR +28 -0
  134. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/KPOINTS +6 -0
  135. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/OUTCAR +1436 -0
  136. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POSCAR +12 -0
  137. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POTCAR +3151 -0
  138. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/lock +0 -0
  139. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/CONTCAR +17 -0
  140. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/INCAR +28 -0
  141. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/KPOINTS +6 -0
  142. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/OUTCAR +2025 -0
  143. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POSCAR +12 -0
  144. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POTCAR +3151 -0
  145. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/lock +0 -0
  146. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/CONTCAR +0 -0
  147. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/INCAR +28 -0
  148. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/KPOINTS +6 -0
  149. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/OUTCAR +619 -0
  150. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POSCAR +12 -0
  151. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POTCAR +3151 -0
  152. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/lock +0 -0
  153. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/CONTCAR +17 -0
  154. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/INCAR +28 -0
  155. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/KPOINTS +6 -0
  156. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/OUTCAR +2602 -0
  157. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POSCAR +12 -0
  158. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POTCAR +3151 -0
  159. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/lock +0 -0
  160. data/test/vaspdir/PI/INCAR +28 -0
  161. data/test/vaspdir/PI/KPOINTS +5 -0
  162. data/test/vaspdir/PI/PI12345 +0 -0
  163. data/test/vaspdir/PI/POSCAR +57 -0
  164. data/test/vaspdir/PI/POTCAR +698 -0
  165. data/test/vaspdir/lack-INCAR/KPOINTS +5 -0
  166. data/test/vaspdir/lack-INCAR/POSCAR +57 -0
  167. data/test/vaspdir/lack-INCAR/POTCAR +698 -0
  168. data/test/vaspdir/lack-KPOINTS/INCAR +28 -0
  169. data/test/vaspdir/lack-KPOINTS/POSCAR +57 -0
  170. data/test/vaspdir/lack-KPOINTS/POTCAR +698 -0
  171. data/test/vaspdir/lack-POSCAR/INCAR +28 -0
  172. data/test/vaspdir/lack-POSCAR/KPOINTS +5 -0
  173. data/test/vaspdir/lack-POSCAR/POTCAR +698 -0
  174. data/test/vaspdir/lack-POTCAR/INCAR +28 -0
  175. data/test/vaspdir/lack-POTCAR/KPOINTS +5 -0
  176. data/test/vaspdir/lack-POTCAR/POSCAR +57 -0
  177. data/test/vaspdir/lock/INCAR +28 -0
  178. data/test/vaspdir/lock/KPOINTS +5 -0
  179. data/test/vaspdir/lock/POSCAR +57 -0
  180. data/test/vaspdir/lock/POTCAR +698 -0
  181. data/test/vaspdir/lock/lock +0 -0
  182. data/test/vaspdir/lock-PI/INCAR +28 -0
  183. data/test/vaspdir/lock-PI/KPOINTS +5 -0
  184. data/test/vaspdir/lock-PI/PI12345 +0 -0
  185. data/test/vaspdir/lock-PI/POSCAR +57 -0
  186. data/test/vaspdir/lock-PI/POTCAR +698 -0
  187. data/test/vaspdir/lock-PI/lock +0 -0
  188. data/test/vaspdir/next-try00/CONTCAR +17 -0
  189. data/test/vaspdir/next-try00/INCAR +28 -0
  190. data/test/vaspdir/next-try00/KPOINTS +6 -0
  191. data/test/vaspdir/next-try00/OUTCAR +2025 -0
  192. data/test/vaspdir/next-try00/POSCAR +12 -0
  193. data/test/vaspdir/next-try00/POTCAR +3151 -0
  194. data/test/vaspdir/next-try00/lock +0 -0
  195. data/test/vaspdir/not-yet-ISIF2/INCAR +28 -0
  196. data/test/vaspdir/not-yet-ISIF2/KPOINTS +5 -0
  197. data/test/vaspdir/not-yet-ISIF2/PI17489 +2 -0
  198. data/test/vaspdir/not-yet-ISIF2/PI17736 +2 -0
  199. data/test/vaspdir/not-yet-ISIF2/PI1858 +2 -0
  200. data/test/vaspdir/not-yet-ISIF2/PI1866 +2 -0
  201. data/test/vaspdir/not-yet-ISIF2/PI2059 +2 -0
  202. data/test/vaspdir/not-yet-ISIF2/POSCAR +57 -0
  203. data/test/vaspdir/not-yet-ISIF2/POTCAR +698 -0
  204. data/test/vaspdir/not-yet-ISIF3/INCAR +28 -0
  205. data/test/vaspdir/not-yet-ISIF3/KPOINTS +5 -0
  206. data/test/vaspdir/not-yet-ISIF3/POSCAR +57 -0
  207. data/test/vaspdir/not-yet-ISIF3/POTCAR +698 -0
  208. data/vasputils.gemspec +272 -0
  209. metadata +409 -0
data/test/vaspdir/lack-INCAR/KPOINTS ADDED
@@ -0,0 +1,5 @@
1
+ K dimer
2
+ 1
3
+ Cartesian
4
+ 0.0 0.0 0.0 1.0
5
+
data/test/vaspdir/lack-INCAR/POSCAR ADDED
@@ -0,0 +1,57 @@
1
+ Hg: 50 Atome emty-core PP
2
+ 10.797
3
+ 1.000000 0.000000 0.000000
4
+ 0.000000 1.000000 0.000000
5
+ 0.000000 0.000000 1.000000
6
+ 50
7
+ Direct
8
+ 0.300387 0.972562 0.679901
9
+ 0.100399 0.866618 0.886586
10
+ 0.423249 0.857844 0.900790
11
+ 0.613554 0.944543 0.680853
12
+ 0.970627 0.656315 0.884095
13
+ 0.351857 0.342419 0.112772
14
+ 0.322561 0.435330 0.683309
15
+ 0.801257 0.977938 0.924631
16
+ 0.355613 0.279208 0.451754
17
+ 0.610843 0.151156 0.009135
18
+ 0.664978 0.522227 0.668415
19
+ 0.895048 0.463963 0.971092
20
+ 0.143442 0.605562 0.116262
21
+ 0.158326 0.370853 0.885693
22
+ 0.529145 0.457905 0.887851
23
+ 0.623846 0.898892 0.135456
24
+ 0.828795 0.231410 0.139571
25
+ 0.387649 0.992483 0.194004
26
+ 0.290196 0.108184 0.933770
27
+ 0.778191 0.980289 0.401008
28
+ 0.978383 0.437601 0.269070
29
+ 0.086086 0.515543 0.571579
30
+ 0.644305 0.468538 0.145630
31
+ 0.966275 0.219162 0.433028
32
+ 0.797059 0.662811 0.149471
33
+ 0.288510 0.799938 0.385229
34
+ 0.288030 0.501670 0.364813
35
+ 0.665728 0.713615 0.835633
36
+ 0.956106 0.927573 0.104753
37
+ 0.249434 0.863491 0.128942
38
+ 0.431306 0.634852 0.124986
39
+ 0.596244 0.739948 0.374908
40
+ 0.117453 0.029291 0.402524
41
+ 0.610587 0.185561 0.273152
42
+ 0.460139 0.008115 0.471084
43
+ 0.764721 0.260565 0.835285
44
+ 0.027998 0.134521 0.918215
45
+ 0.122932 0.171092 0.656118
46
+ 0.697215 0.235320 0.554313
47
+ 0.792514 0.499263 0.399819
48
+ 0.908128 0.395570 0.648346
49
+ 0.145878 0.240224 0.206085
50
+ 0.541993 0.482572 0.401045
51
+ 0.450011 0.684620 0.606616
52
+ 0.806597 0.736448 0.597417
53
+ 0.998756 0.742263 0.334617
54
+ 0.261399 0.640158 0.824182
55
+ 0.901735 0.975298 0.656187
56
+ 0.075248 0.785818 0.587437
57
+ 0.469267 0.192855 0.692567