vasputils 0.0.11 → 0.0.12

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 (406) hide show
  1. data/CHANGES +49 -28
  2. data/Gemfile +10 -9
  3. data/VERSION +1 -1
  4. data/{test/vaspgeometryoptimizer/ended-Iter1/try00/CONTCAR → bin/changeincar} +0 -0
  5. data/bin/checkvasp +106 -75
  6. data/bin/genincar +4 -4
  7. data/bin/genkpoints +13 -13
  8. data/bin/genpotcar +2 -2
  9. data/bin/latticeconstants +10 -12
  10. data/bin/qsubvasp +63 -80
  11. data/bin/resetvaspdir +51 -0
  12. data/bin/resetvaspgeomopt +73 -0
  13. data/bin/runvasp +42 -49
  14. data/bin/runvaspdir +19 -0
  15. data/bin/runvaspgeomopt +19 -0
  16. data/bin/showvaspdir +171 -0
  17. data/bin/showvaspgeomopt +83 -0
  18. data/bin/symposcar +89 -113
  19. data/bin/varycondition +28 -0
  20. data/example/dot.vasputils +26 -232
  21. data/lib/vasputils/conditionvarier.rb +157 -0
  22. data/lib/vasputils/incar.rb +40 -43
  23. data/lib/vasputils/kpoints.rb +31 -33
  24. data/lib/vasputils/outcar.rb +53 -53
  25. data/lib/vasputils/poscar.rb +148 -150
  26. data/lib/vasputils/potcar/concatenater.rb +22 -22
  27. data/lib/vasputils/potcar.rb +12 -12
  28. data/lib/vasputils/setting.rb +22 -22
  29. data/lib/vasputils/vaspdir.rb +199 -86
  30. data/lib/vasputils/vaspgeometryoptimizer.rb +233 -100
  31. data/lib/vasputils.rb +7 -65
  32. data/test/conditionanalyzer/00/POSCAR +8 -0
  33. data/test/conditionanalyzer/00/encut400_k444/CONTCAR +8 -0
  34. data/test/conditionanalyzer/00/encut400_k444/INCAR +28 -0
  35. data/test/conditionanalyzer/00/encut400_k444/KPOINTS +6 -0
  36. data/test/conditionanalyzer/00/encut400_k444/OUTCAR +1436 -0
  37. data/test/conditionanalyzer/00/encut400_k444/POSCAR +8 -0
  38. data/test/conditionanalyzer/00/encut400_k444/POTCAR +16 -0
  39. data/test/conditionanalyzer/00/encut400_k555/CONTCAR +8 -0
  40. data/test/conditionanalyzer/00/encut400_k555/INCAR +28 -0
  41. data/test/conditionanalyzer/00/encut400_k555/KPOINTS +6 -0
  42. data/test/conditionanalyzer/00/encut400_k555/OUTCAR +1436 -0
  43. data/test/conditionanalyzer/00/encut400_k555/POSCAR +8 -0
  44. data/test/conditionanalyzer/00/encut400_k555/POTCAR +16 -0
  45. data/test/conditionanalyzer/00/encut500_k444/CONTCAR +8 -0
  46. data/test/conditionanalyzer/00/encut500_k444/INCAR +28 -0
  47. data/test/conditionanalyzer/00/encut500_k444/KPOINTS +6 -0
  48. data/test/conditionanalyzer/00/encut500_k444/OUTCAR +1436 -0
  49. data/test/conditionanalyzer/00/encut500_k444/POSCAR +8 -0
  50. data/test/conditionanalyzer/00/encut500_k444/POTCAR +16 -0
  51. data/test/conditionanalyzer/00/encut500_k555/CONTCAR +8 -0
  52. data/test/conditionanalyzer/00/encut500_k555/INCAR +28 -0
  53. data/test/conditionanalyzer/00/encut500_k555/KPOINTS +6 -0
  54. data/test/conditionanalyzer/00/encut500_k555/OUTCAR +1436 -0
  55. data/test/conditionanalyzer/00/encut500_k555/POSCAR +8 -0
  56. data/test/conditionanalyzer/00/encut500_k555/POTCAR +16 -0
  57. data/test/{vaspkpointsfinder/01-01-01/try00 → conditionanalyzer/01/00-original}/INCAR +3 -3
  58. data/test/conditionanalyzer/01/00-original/KPOINTS +6 -0
  59. data/test/conditionanalyzer/01/00-original/POSCAR +10 -0
  60. data/test/conditionanalyzer/01/01-ENCUT/1000/try02/CONTCAR +13 -0
  61. data/test/conditionanalyzer/01/01-ENCUT/1000/try02/INCAR +17 -0
  62. data/test/conditionanalyzer/01/01-ENCUT/1000/try02/KPOINTS +6 -0
  63. data/test/conditionanalyzer/01/01-ENCUT/1000/try02/OUTCAR +1692 -0
  64. data/test/conditionanalyzer/01/01-ENCUT/1000/try02/POSCAR +13 -0
  65. data/test/conditionanalyzer/01/01-ENCUT/1200/try02/CONTCAR +13 -0
  66. data/test/conditionanalyzer/01/01-ENCUT/1200/try02/INCAR +17 -0
  67. data/test/conditionanalyzer/01/01-ENCUT/1200/try02/KPOINTS +6 -0
  68. data/test/conditionanalyzer/01/01-ENCUT/1200/try02/OUTCAR +1692 -0
  69. data/test/conditionanalyzer/01/01-ENCUT/1200/try02/POSCAR +13 -0
  70. data/test/conditionanalyzer/01/01-ENCUT/1500/try02/CONTCAR +13 -0
  71. data/test/conditionanalyzer/01/01-ENCUT/1500/try02/INCAR +17 -0
  72. data/test/conditionanalyzer/01/01-ENCUT/1500/try02/KPOINTS +6 -0
  73. data/test/conditionanalyzer/01/01-ENCUT/1500/try02/OUTCAR +1742 -0
  74. data/test/conditionanalyzer/01/01-ENCUT/1500/try02/POSCAR +13 -0
  75. data/test/conditionanalyzer/01/01-ENCUT/500/try05/CONTCAR +13 -0
  76. data/test/conditionanalyzer/01/01-ENCUT/500/try05/INCAR +17 -0
  77. data/test/conditionanalyzer/01/01-ENCUT/500/try05/KPOINTS +6 -0
  78. data/test/conditionanalyzer/01/01-ENCUT/500/try05/OUTCAR +1644 -0
  79. data/test/conditionanalyzer/01/01-ENCUT/500/try05/POSCAR +13 -0
  80. data/test/conditionanalyzer/01/01-ENCUT/600/try01/CONTCAR +13 -0
  81. data/test/conditionanalyzer/01/01-ENCUT/600/try01/INCAR +17 -0
  82. data/test/conditionanalyzer/01/01-ENCUT/600/try01/KPOINTS +6 -0
  83. data/test/conditionanalyzer/01/01-ENCUT/600/try01/OUTCAR +1644 -0
  84. data/test/conditionanalyzer/01/01-ENCUT/600/try01/POSCAR +13 -0
  85. data/test/conditionanalyzer/01/01-ENCUT/700/try01/CONTCAR +13 -0
  86. data/test/conditionanalyzer/01/01-ENCUT/700/try01/INCAR +17 -0
  87. data/test/conditionanalyzer/01/01-ENCUT/700/try01/KPOINTS +6 -0
  88. data/test/conditionanalyzer/01/01-ENCUT/700/try01/OUTCAR +1644 -0
  89. data/test/conditionanalyzer/01/01-ENCUT/700/try01/POSCAR +13 -0
  90. data/test/conditionanalyzer/01/01-ENCUT/800/try01/CONTCAR +13 -0
  91. data/test/conditionanalyzer/01/01-ENCUT/800/try01/INCAR +17 -0
  92. data/test/conditionanalyzer/01/01-ENCUT/800/try01/KPOINTS +6 -0
  93. data/test/conditionanalyzer/01/01-ENCUT/800/try01/OUTCAR +3610 -0
  94. data/test/conditionanalyzer/01/01-ENCUT/800/try01/POSCAR +10 -0
  95. data/test/conditionanalyzer/01/01-ENCUT/900/try01/CONTCAR +13 -0
  96. data/test/conditionanalyzer/01/01-ENCUT/900/try01/INCAR +17 -0
  97. data/test/conditionanalyzer/01/01-ENCUT/900/try01/KPOINTS +6 -0
  98. data/test/conditionanalyzer/01/01-ENCUT/900/try01/OUTCAR +1692 -0
  99. data/test/conditionanalyzer/01/01-ENCUT/900/try01/POSCAR +13 -0
  100. data/test/conditionanalyzer/01/02-KPOINTS/16x16x16/try07/CONTCAR +13 -0
  101. data/test/conditionanalyzer/01/02-KPOINTS/16x16x16/try07/INCAR +17 -0
  102. data/test/conditionanalyzer/01/02-KPOINTS/16x16x16/try07/KPOINTS +6 -0
  103. data/test/conditionanalyzer/01/02-KPOINTS/16x16x16/try07/OUTCAR +12318 -0
  104. data/test/conditionanalyzer/01/02-KPOINTS/16x16x16/try07/POSCAR +13 -0
  105. data/test/conditionanalyzer/01/02-KPOINTS/1x1x1/try07/CONTCAR +13 -0
  106. data/test/conditionanalyzer/01/02-KPOINTS/1x1x1/try07/INCAR +17 -0
  107. data/test/{vaspkpointsfinder/01-01-01/try00 → conditionanalyzer/01/02-KPOINTS/1x1x1/try07}/KPOINTS +1 -1
  108. data/test/conditionanalyzer/01/02-KPOINTS/1x1x1/try07/OUTCAR +1337 -0
  109. data/test/conditionanalyzer/01/02-KPOINTS/1x1x1/try07/POSCAR +13 -0
  110. data/test/conditionanalyzer/01/02-KPOINTS/2x2x2/try10/CONTCAR +13 -0
  111. data/test/conditionanalyzer/01/02-KPOINTS/2x2x2/try10/INCAR +17 -0
  112. data/test/conditionanalyzer/01/02-KPOINTS/2x2x2/try10/KPOINTS +6 -0
  113. data/test/conditionanalyzer/01/02-KPOINTS/2x2x2/try10/OUTCAR +9885 -0
  114. data/test/conditionanalyzer/01/02-KPOINTS/2x2x2/try10/POSCAR +13 -0
  115. data/test/conditionanalyzer/01/02-KPOINTS/32x32x32/try06/CONTCAR +13 -0
  116. data/test/conditionanalyzer/01/02-KPOINTS/32x32x32/try06/INCAR +17 -0
  117. data/test/conditionanalyzer/01/02-KPOINTS/32x32x32/try06/KPOINTS +6 -0
  118. data/test/conditionanalyzer/01/02-KPOINTS/32x32x32/try06/OUTCAR +72342 -0
  119. data/test/conditionanalyzer/01/02-KPOINTS/32x32x32/try06/POSCAR +13 -0
  120. data/test/conditionanalyzer/01/02-KPOINTS/32x32x64/try04/CONTCAR +13 -0
  121. data/test/conditionanalyzer/01/02-KPOINTS/32x32x64/try04/INCAR +17 -0
  122. data/test/conditionanalyzer/01/02-KPOINTS/32x32x64/try04/KPOINTS +6 -0
  123. data/test/conditionanalyzer/01/02-KPOINTS/32x32x64/try04/OUTCAR +139254 -0
  124. data/test/conditionanalyzer/01/02-KPOINTS/32x32x64/try04/POSCAR +13 -0
  125. data/test/conditionanalyzer/01/02-KPOINTS/4x4x4/try05/CONTCAR +13 -0
  126. data/test/conditionanalyzer/01/02-KPOINTS/4x4x4/try05/INCAR +17 -0
  127. data/test/conditionanalyzer/01/02-KPOINTS/4x4x4/try05/KPOINTS +6 -0
  128. data/test/conditionanalyzer/01/02-KPOINTS/4x4x4/try05/OUTCAR +1644 -0
  129. data/test/conditionanalyzer/01/02-KPOINTS/4x4x4/try05/POSCAR +13 -0
  130. data/test/conditionanalyzer/01/02-KPOINTS/64x64x64/INCAR +17 -0
  131. data/test/conditionanalyzer/01/02-KPOINTS/64x64x64/KPOINTS +6 -0
  132. data/test/conditionanalyzer/01/02-KPOINTS/64x64x64/OUTCAR +507061 -0
  133. data/test/conditionanalyzer/01/02-KPOINTS/64x64x64/POSCAR +10 -0
  134. data/test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/CONTCAR +13 -0
  135. data/test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/INCAR +17 -0
  136. data/test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/KPOINTS +6 -0
  137. data/test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/OUTCAR +3298 -0
  138. data/test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/POSCAR +13 -0
  139. data/test/conditionanalyzer/mixed_conditions/orthorhombic/CONTCAR +17 -0
  140. data/test/conditionanalyzer/mixed_conditions/orthorhombic/INCAR +28 -0
  141. data/test/conditionanalyzer/mixed_conditions/orthorhombic/KPOINTS +6 -0
  142. data/test/conditionanalyzer/mixed_conditions/orthorhombic/OUTCAR +1436 -0
  143. data/test/conditionanalyzer/mixed_conditions/orthorhombic/POSCAR +12 -0
  144. data/test/conditionanalyzer/mixed_conditions/orthorhombic/POTCAR +16 -0
  145. data/test/conditionanalyzer/mixed_conditions/tetragonal/CONTCAR +17 -0
  146. data/test/conditionanalyzer/mixed_conditions/tetragonal/INCAR +28 -0
  147. data/test/conditionanalyzer/mixed_conditions/tetragonal/KPOINTS +6 -0
  148. data/test/conditionanalyzer/mixed_conditions/tetragonal/OUTCAR +1436 -0
  149. data/test/conditionanalyzer/mixed_conditions/tetragonal/POSCAR +12 -0
  150. data/test/conditionanalyzer/mixed_conditions/tetragonal/POTCAR +16 -0
  151. data/test/conditionanalyzer/picker/encut400_k444-cubic/INCAR +28 -0
  152. data/test/conditionanalyzer/picker/encut400_k444-cubic/KPOINTS +6 -0
  153. data/test/conditionanalyzer/picker/encut400_k444-cubic/OUTCAR +1436 -0
  154. data/test/conditionanalyzer/picker/encut400_k444-cubic/POSCAR +9 -0
  155. data/test/conditionanalyzer/picker/encut400_k444-cubic/POTCAR +16 -0
  156. data/test/conditionanalyzer/picker/encut400_k444-tetragonal-b/INCAR +28 -0
  157. data/test/conditionanalyzer/picker/encut400_k444-tetragonal-b/KPOINTS +6 -0
  158. data/test/conditionanalyzer/picker/encut400_k444-tetragonal-b/OUTCAR +1436 -0
  159. data/test/conditionanalyzer/picker/encut400_k444-tetragonal-b/POSCAR +9 -0
  160. data/test/conditionanalyzer/picker/encut400_k444-tetragonal-b/POTCAR +16 -0
  161. data/test/conditionanalyzer/picker/encut400_k444-unfinished/INCAR +28 -0
  162. data/test/conditionanalyzer/picker/encut400_k444-unfinished/KPOINTS +6 -0
  163. data/test/conditionanalyzer/picker/encut400_k444-unfinished/OUTCAR +1381 -0
  164. data/test/conditionanalyzer/picker/encut400_k444-unfinished/POSCAR +12 -0
  165. data/test/conditionanalyzer/picker/encut400_k444-unfinished/POTCAR +16 -0
  166. data/test/conditionanalyzer/picker/hexiagonal/CONTCAR +13 -0
  167. data/test/conditionanalyzer/picker/hexiagonal/INCAR +17 -0
  168. data/test/conditionanalyzer/picker/hexiagonal/KPOINTS +6 -0
  169. data/test/conditionanalyzer/picker/hexiagonal/OUTCAR +1644 -0
  170. data/test/conditionanalyzer/picker/hexiagonal/POSCAR +13 -0
  171. data/test/conditionvarier/standard/INCAR +28 -0
  172. data/test/conditionvarier/standard/KPOINTS +6 -0
  173. data/test/conditionvarier/standard/POSCAR +12 -0
  174. data/test/conditionvarier/standard/POTCAR +16 -0
  175. data/test/helper.rb +4 -4
  176. data/test/poscar/symmetry/cubic/POSCAR +8 -0
  177. data/test/poscar/symmetry/hexagonal/POSCAR +8 -0
  178. data/test/poscar/symmetry/monoclinic/POSCAR +8 -0
  179. data/test/poscar/symmetry/orthorhombic/POSCAR +8 -0
  180. data/test/poscar/symmetry/tetragonal/POSCAR +8 -0
  181. data/test/poscar/symmetry/tetragonal-b/POSCAR +8 -0
  182. data/test/poscar/symmetry/triclinic/POSCAR +10 -0
  183. data/test/poscar/symmetry/trigonal/POSCAR +9 -0
  184. data/test/test_conditionvarier.rb +201 -0
  185. data/test/test_incar.rb +144 -144
  186. data/test/test_kpoints.rb +91 -91
  187. data/test/test_outcar.rb +154 -154
  188. data/test/test_poscar.rb +263 -262
  189. data/test/test_potcar.rb +31 -31
  190. data/test/test_potcar_concatenater.rb +39 -39
  191. data/test/test_setting.rb +15 -14
  192. data/test/test_vaspdir.rb +193 -126
  193. data/test/test_vaspgeometryoptimizer.rb +177 -78
  194. data/test/test_vasputils.rb +48 -48
  195. data/test/vaspdir/reset_init/finished/orig/CONTCAR +17 -0
  196. data/test/vaspdir/reset_init/finished/orig/INCAR +27 -0
  197. data/test/vaspdir/reset_init/finished/orig/KPOINTS +6 -0
  198. data/test/vaspdir/reset_init/finished/orig/OUTCAR +1436 -0
  199. data/test/vaspdir/reset_init/finished/orig/POSCAR +12 -0
  200. data/test/vaspdir/reset_init/finished/orig/POTCAR +16 -0
  201. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/CONTCAR +17 -0
  202. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/INCAR +27 -0
  203. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/KPOINTS +6 -0
  204. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/OUTCAR +1436 -0
  205. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/POSCAR +12 -0
  206. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/POTCAR +16 -0
  207. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/CONTCAR +17 -0
  208. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/INCAR +27 -0
  209. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/KPOINTS +6 -0
  210. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/OUTCAR +1436 -0
  211. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/POSCAR +12 -0
  212. data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/POTCAR +16 -0
  213. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/DOSCAR +0 -0
  214. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/EIGENVAL +0 -0
  215. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/INCAR +0 -0
  216. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/KPOINTS +0 -0
  217. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/OSZICAR +0 -0
  218. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/OUTCAR +0 -0
  219. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/PCDAT +0 -0
  220. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/POSCAR +0 -0
  221. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/POTCAR +0 -0
  222. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/WAVECAR +0 -0
  223. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/XDATCAR +0 -0
  224. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/vasprun.xml +0 -0
  225. data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt01/.gitignore +0 -0
  226. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/CHG +0 -0
  227. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/CHGCAR +0 -0
  228. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/CONTCAR +0 -0
  229. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/DOSCAR +0 -0
  230. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/EIGENVAL +0 -0
  231. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/INCAR +0 -0
  232. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/KPOINTS +0 -0
  233. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/OSZICAR +0 -0
  234. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/OUTCAR +0 -0
  235. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/PCDAT +0 -0
  236. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/POSCAR +0 -0
  237. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/POTCAR +0 -0
  238. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/WAVECAR +0 -0
  239. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/XDATCAR +0 -0
  240. data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/vasprun.xml +0 -0
  241. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/CONTCAR +12 -0
  242. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/INCAR +0 -0
  243. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/KPOINTS +0 -0
  244. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/OUTCAR +0 -0
  245. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/POSCAR +12 -0
  246. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/POTCAR +0 -0
  247. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/CONTCAR +12 -0
  248. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/INCAR +0 -0
  249. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/KPOINTS +0 -0
  250. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/OUTCAR +0 -0
  251. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/POSCAR +12 -0
  252. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/POTCAR +0 -0
  253. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt02/CONTCAR +0 -0
  254. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt02/INCAR +0 -0
  255. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt02/KPOINTS +0 -0
  256. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt02/POSCAR +12 -0
  257. data/test/vaspgeometryoptimizer/reset_init/orig/geomopt02/POTCAR +0 -0
  258. data/test/vaspgeometryoptimizer/reset_init/orig/lock_vaspgeomopt/dummy +0 -0
  259. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/CONTCAR +12 -0
  260. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/INCAR +0 -0
  261. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/KPOINTS +0 -0
  262. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/OUTCAR +0 -0
  263. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/POSCAR +12 -0
  264. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/POTCAR +0 -0
  265. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/CONTCAR +12 -0
  266. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/INCAR +0 -0
  267. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/KPOINTS +0 -0
  268. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/OUTCAR +0 -0
  269. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/POSCAR +12 -0
  270. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/POTCAR +0 -0
  271. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/CONTCAR +0 -0
  272. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/INCAR +0 -0
  273. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/KPOINTS +0 -0
  274. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/OUTCAR +0 -0
  275. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/POSCAR +12 -0
  276. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/POTCAR +0 -0
  277. data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/lock_vaspgeomopt/dummy +0 -0
  278. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/CONTCAR +12 -0
  279. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/INCAR +0 -0
  280. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/KPOINTS +0 -0
  281. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/OUTCAR +0 -0
  282. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/POSCAR +12 -0
  283. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/POTCAR +0 -0
  284. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/CONTCAR +12 -0
  285. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/INCAR +0 -0
  286. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/KPOINTS +0 -0
  287. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/OUTCAR +0 -0
  288. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/POSCAR +12 -0
  289. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/POTCAR +0 -0
  290. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt02/INCAR +0 -0
  291. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt02/KPOINTS +0 -0
  292. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt02/POSCAR +12 -0
  293. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt02/POTCAR +0 -0
  294. data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/lock_vaspgeomopt/dummy +0 -0
  295. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/CONTCAR +12 -0
  296. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/INCAR +0 -0
  297. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/KPOINTS +0 -0
  298. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/OUTCAR +0 -0
  299. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/POSCAR +12 -0
  300. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/POTCAR +0 -0
  301. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/CONTCAR +12 -0
  302. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/INCAR +0 -0
  303. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/KPOINTS +0 -0
  304. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/OUTCAR +0 -0
  305. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/POSCAR +12 -0
  306. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/POTCAR +0 -0
  307. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt02/CONTCAR +12 -0
  308. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt02/INCAR +0 -0
  309. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt02/KPOINTS +0 -0
  310. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt02/POSCAR +12 -0
  311. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt02/POTCAR +0 -0
  312. data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/lock_vaspgeomopt/dummy +0 -0
  313. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/CONTCAR +12 -0
  314. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/INCAR +0 -0
  315. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/KPOINTS +0 -0
  316. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/OUTCAR +0 -0
  317. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/POSCAR +12 -0
  318. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/POTCAR +0 -0
  319. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/CONTCAR +12 -0
  320. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/INCAR +0 -0
  321. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/KPOINTS +0 -0
  322. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/OUTCAR +0 -0
  323. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/POSCAR +12 -0
  324. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/POTCAR +0 -0
  325. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt02/CONTCAR +0 -0
  326. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt02/INCAR +0 -0
  327. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt02/KPOINTS +0 -0
  328. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt02/POSCAR +12 -0
  329. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt02/POTCAR +0 -0
  330. data/test/vaspgeometryoptimizer/reset_reincarnation/orig/lock_vaspgeomopt/dummy +0 -0
  331. data/test/vaspgeometryoptimizer/started/geomopt00/INCAR +0 -0
  332. data/test/vaspgeometryoptimizer/started/geomopt00/KPOINTS +0 -0
  333. data/test/vaspgeometryoptimizer/started/geomopt00/POSCAR +0 -0
  334. data/test/vaspgeometryoptimizer/started/geomopt00/POTCAR +0 -0
  335. data/test/vaspgeometryoptimizer/till01/geomopt00/CONTCAR +0 -0
  336. data/test/vaspgeometryoptimizer/till01/geomopt00/INCAR +0 -0
  337. data/test/vaspgeometryoptimizer/till01/geomopt00/KPOINTS +0 -0
  338. data/test/vaspgeometryoptimizer/till01/geomopt00/OUTCAR +0 -0
  339. data/test/vaspgeometryoptimizer/till01/geomopt00/POSCAR +0 -0
  340. data/test/vaspgeometryoptimizer/till01/geomopt00/POTCAR +0 -0
  341. data/test/vaspgeometryoptimizer/till01/geomopt01/INCAR +0 -0
  342. data/test/vaspgeometryoptimizer/till01/geomopt01/KPOINTS +0 -0
  343. data/test/vaspgeometryoptimizer/till01/geomopt01/POSCAR +0 -0
  344. data/test/vaspgeometryoptimizer/till01/geomopt01/POTCAR +0 -0
  345. metadata +464 -106
  346. data/bin/genvaspdir +0 -17
  347. data/bin/rmvaspout +0 -40
  348. data/lib/vasputils/vaspkpointsfinder.rb +0 -72
  349. data/test/test_vaspkpointsfinder.rb +0 -25
  350. data/test/vaspkpointsfinder/01-01-01/try00/POSCAR +0 -8
  351. data/vasputils.gemspec +0 -567
  352. /data/test/{vaspgeometryoptimizer/ended-Iter1/try00 → conditionanalyzer/01/00-original}/POTCAR +0 -0
  353. /data/test/{vaspgeometryoptimizer/ended-Iter1/try01 → conditionanalyzer/01/01-ENCUT/1000/try02}/POTCAR +0 -0
  354. /data/test/{vaspgeometryoptimizer/ended-Iter2/try00 → conditionanalyzer/01/01-ENCUT/1200/try02}/POTCAR +0 -0
  355. /data/test/{vaspgeometryoptimizer/ended-Iter2/try01 → conditionanalyzer/01/01-ENCUT/1500/try02}/POTCAR +0 -0
  356. /data/test/{vaspgeometryoptimizer/not-yet/try00 → conditionanalyzer/01/01-ENCUT/500/try05}/POTCAR +0 -0
  357. /data/test/{vaspgeometryoptimizer/prepare_next/try00 → conditionanalyzer/01/01-ENCUT/600/try01}/POTCAR +0 -0
  358. /data/test/{vaspgeometryoptimizer/started/try00 → conditionanalyzer/01/01-ENCUT/700/try01}/POTCAR +0 -0
  359. /data/test/{vaspgeometryoptimizer/till01/try00 → conditionanalyzer/01/01-ENCUT/800/try01}/POTCAR +0 -0
  360. /data/test/{vaspgeometryoptimizer/till01 → conditionanalyzer/01/01-ENCUT/900}/try01/POTCAR +0 -0
  361. /data/test/{vaspkpointsfinder/01-01-01/try00 → conditionanalyzer/01/02-KPOINTS/16x16x16/try07}/POTCAR +0 -0
  362. /data/test/{vaspgeometryoptimizer/ended-Iter1/try00/INCAR → conditionanalyzer/01/02-KPOINTS/1x1x1/try07/POTCAR} +0 -0
  363. /data/test/{vaspgeometryoptimizer/ended-Iter1/try00/KPOINTS → conditionanalyzer/01/02-KPOINTS/2x2x2/try10/POTCAR} +0 -0
  364. /data/test/{vaspgeometryoptimizer/ended-Iter1/try00/OUTCAR → conditionanalyzer/01/02-KPOINTS/32x32x32/try06/POTCAR} +0 -0
  365. /data/test/{vaspgeometryoptimizer/ended-Iter1/try00/POSCAR → conditionanalyzer/01/02-KPOINTS/32x32x64/try04/POTCAR} +0 -0
  366. /data/test/{vaspgeometryoptimizer/ended-Iter1/try01/INCAR → conditionanalyzer/01/02-KPOINTS/4x4x4/try05/POTCAR} +0 -0
  367. /data/test/{vaspgeometryoptimizer/ended-Iter2/try00 → conditionanalyzer/01/02-KPOINTS/64x64x64}/CONTCAR +0 -0
  368. /data/test/{vaspgeometryoptimizer/ended-Iter1/try01/KPOINTS → conditionanalyzer/01/02-KPOINTS/64x64x64/POTCAR} +0 -0
  369. /data/test/{vaspgeometryoptimizer/ended-Iter1/try01/POSCAR → conditionanalyzer/01/02-KPOINTS/8x8x8/try05/POTCAR} +0 -0
  370. /data/test/{vaspgeometryoptimizer/ended-Iter2/try00/INCAR → conditionanalyzer/picker/hexiagonal/POTCAR} +0 -0
  371. /data/test/vaspgeometryoptimizer/{prepare_next/try00 → ended-Iter1/geomopt00}/CONTCAR +0 -0
  372. /data/test/vaspgeometryoptimizer/{ended-Iter2/try01 → ended-Iter1/geomopt00}/INCAR +0 -0
  373. /data/test/vaspgeometryoptimizer/{ended-Iter2/try00 → ended-Iter1/geomopt00}/KPOINTS +0 -0
  374. /data/test/vaspgeometryoptimizer/{ended-Iter2/try00 → ended-Iter1/geomopt00}/OUTCAR +0 -0
  375. /data/test/vaspgeometryoptimizer/{ended-Iter2/try00 → ended-Iter1/geomopt00}/POSCAR +0 -0
  376. /data/test/vaspgeometryoptimizer/{ended-Iter2/try01/KPOINTS → ended-Iter1/geomopt00/POTCAR} +0 -0
  377. /data/test/vaspgeometryoptimizer/{not-yet/try00 → ended-Iter1/geomopt01}/INCAR +0 -0
  378. /data/test/vaspgeometryoptimizer/{not-yet/try00 → ended-Iter1/geomopt01}/KPOINTS +0 -0
  379. /data/test/vaspgeometryoptimizer/ended-Iter1/{try01 → geomopt01}/OUTCAR +0 -0
  380. /data/test/vaspgeometryoptimizer/{ended-Iter2/try01 → ended-Iter1/geomopt01}/POSCAR +0 -0
  381. /data/test/vaspgeometryoptimizer/{not-yet/try00/POSCAR → ended-Iter1/geomopt01/POTCAR} +0 -0
  382. /data/test/vaspgeometryoptimizer/{till01/try00 → ended-Iter2/geomopt00}/CONTCAR +0 -0
  383. /data/test/vaspgeometryoptimizer/{prepare_next/try00 → ended-Iter2/geomopt00}/INCAR +0 -0
  384. /data/test/vaspgeometryoptimizer/{prepare_next/try00 → ended-Iter2/geomopt00}/KPOINTS +0 -0
  385. /data/test/vaspgeometryoptimizer/{prepare_next/try00 → ended-Iter2/geomopt00}/OUTCAR +0 -0
  386. /data/test/vaspgeometryoptimizer/{prepare_next/try00 → ended-Iter2/geomopt00}/POSCAR +0 -0
  387. /data/test/vaspgeometryoptimizer/{prepare_next/try00/CHG → ended-Iter2/geomopt00/POTCAR} +0 -0
  388. /data/test/vaspgeometryoptimizer/{started/try00 → ended-Iter2/geomopt01}/INCAR +0 -0
  389. /data/test/vaspgeometryoptimizer/{started/try00 → ended-Iter2/geomopt01}/KPOINTS +0 -0
  390. /data/test/vaspgeometryoptimizer/ended-Iter2/{try01 → geomopt01}/OUTCAR +0 -0
  391. /data/test/vaspgeometryoptimizer/{started/try00 → ended-Iter2/geomopt01}/POSCAR +0 -0
  392. /data/test/vaspgeometryoptimizer/{prepare_next/try00/CHGCAR → ended-Iter2/geomopt01/POTCAR} +0 -0
  393. /data/test/vaspgeometryoptimizer/{till01/try00 → not-geomopt/not-geomopt-subdir/calcA}/INCAR +0 -0
  394. /data/test/vaspgeometryoptimizer/{till01/try00 → not-geomopt/not-geomopt-subdir/calcA}/KPOINTS +0 -0
  395. /data/test/vaspgeometryoptimizer/{till01/try00 → not-geomopt/not-geomopt-subdir/calcA}/POSCAR +0 -0
  396. /data/test/vaspgeometryoptimizer/{prepare_next/try00/DOSCAR → not-geomopt/not-geomopt-subdir/calcA/POTCAR} +0 -0
  397. /data/test/vaspgeometryoptimizer/{till01/try01 → not-geomopt/not-geomopt-subdir/calcB}/INCAR +0 -0
  398. /data/test/vaspgeometryoptimizer/{till01/try01 → not-geomopt/not-geomopt-subdir/calcB}/KPOINTS +0 -0
  399. /data/test/vaspgeometryoptimizer/{till01/try01 → not-geomopt/not-geomopt-subdir/calcB}/POSCAR +0 -0
  400. /data/test/vaspgeometryoptimizer/{prepare_next/try00/EIGENVAL → not-geomopt/not-geomopt-subdir/calcB/POTCAR} +0 -0
  401. /data/test/vaspgeometryoptimizer/{prepare_next/try00/OSZICAR → not-yet/geomopt00/INCAR} +0 -0
  402. /data/test/vaspgeometryoptimizer/{prepare_next/try00/PCDAT → not-yet/geomopt00/KPOINTS} +0 -0
  403. /data/test/vaspgeometryoptimizer/{prepare_next/try00/WAVECAR → not-yet/geomopt00/POSCAR} +0 -0
  404. /data/test/vaspgeometryoptimizer/{prepare_next/try00/XDATCAR → not-yet/geomopt00/POTCAR} +0 -0
  405. /data/test/vaspgeometryoptimizer/prepare_next/{try00/vasprun.xml → no-contcar/geomopt00/CHG} +0 -0
  406. /data/test/vaspgeometryoptimizer/{till01/try00/OUTCAR → prepare_next/no-contcar/geomopt00/CHGCAR} +0 -0
data/test/conditionanalyzer/01/01-ENCUT/600/try01/POSCAR ADDED
@@ -0,0 +1,13 @@
1
+ Mg
2
+ 1.00000000000000
3
+ 3.1802469835764620 0.0000000000000000 0.0000000000000000
4
+ -1.5901234917882310 2.7541746780120153 0.0000000000000000
5
+ 0.0000000000000000 0.0000000000000000 5.1663074054355747
6
+ Mg
7
+ 2
8
+ Direct
9
+ 0.3333333429999996 0.6666666870000029 0.2500000000000000
10
+ 0.6666666269999979 0.3333333129999971 0.7500000000000000
11
+
12
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
13
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
data/test/conditionanalyzer/01/01-ENCUT/700/try01/CONTCAR ADDED
@@ -0,0 +1,13 @@
1
+ Mg
2
+ 1.00000000000000
3
+ 3.1674719059543435 0.0000000000000000 0.0000000000000000
4
+ -1.5837359529771717 2.7431111362568532 0.0000000000000000
5
+ 0.0000000000000000 0.0000000000000000 5.1442019842828151
6
+ Mg
7
+ 2
8
+ Direct
9
+ 0.3333333429999996 0.6666666870000029 0.2500000000000000
10
+ 0.6666666269999979 0.3333333129999971 0.7500000000000000
11
+
12
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
13
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
data/test/conditionanalyzer/01/01-ENCUT/700/try01/INCAR ADDED
@@ -0,0 +1,17 @@
1
+ SYSTEM = Untitled (VASP)
2
+ PREC = High
3
+ IBRION = 2
4
+ NSW = 100
5
+ ISIF = 3
6
+ ENCUT = 700
7
+ NELM = 60
8
+ NELMIN = 2
9
+ EDIFF = 1.0e-05
10
+ EDIFFG = -0.02
11
+ ISPIN = 2
12
+ LWAVE = .TRUE.
13
+ LCHARG = .TRUE.
14
+ ISMEAR = 0
15
+ SIGMA = 0.1
16
+ IALGO = 38
17
+ LREAL = Auto
data/test/conditionanalyzer/01/01-ENCUT/700/try01/KPOINTS ADDED
@@ -0,0 +1,6 @@
1
+ Automatic mesh
2
+ 0
3
+ Gamma Cencer
4
+ 4 4 4
5
+ 0. 0. 0.
6
+