vasputils 0.0.10 → 0.0.11

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Files changed (335) hide show
  1. data/CHANGES +48 -0
  2. data/VERSION +1 -1
  3. data/bin/genincar +39 -0
  4. data/bin/genkpoints +45 -0
  5. data/bin/genpotcar +27 -0
  6. data/bin/genvaspdir +17 -0
  7. data/bin/qsubvasp +3 -3
  8. data/bin/runvasp +2 -2
  9. data/example/dot.vasputils +331 -0
  10. data/lib/vasputils/incar.rb +13 -5
  11. data/lib/vasputils/kpoints.rb +2 -0
  12. data/lib/vasputils/poscar.rb +32 -18
  13. data/lib/vasputils/potcar/concatenater.rb +37 -0
  14. data/lib/vasputils/setting.rb +34 -0
  15. data/lib/vasputils.rb +65 -0
  16. data/test/incar/test.vasputils +335 -0
  17. data/test/poscar/trash/POSCAR.5-0 +11 -0
  18. data/test/potcar/dummy/Ac/POTCAR +1 -0
  19. data/test/potcar/dummy/Ag/POTCAR +1 -0
  20. data/test/potcar/dummy/Ag_GW/POTCAR +1 -0
  21. data/test/potcar/dummy/Ag_pv/POTCAR +1 -0
  22. data/test/potcar/dummy/Al/POTCAR +1 -0
  23. data/test/potcar/dummy/Al_GW/POTCAR +1 -0
  24. data/test/potcar/dummy/Al_sv_GW/POTCAR +1 -0
  25. data/test/potcar/dummy/Am/POTCAR +1 -0
  26. data/test/potcar/dummy/Ar/POTCAR +1 -0
  27. data/test/potcar/dummy/Ar_GW/POTCAR +1 -0
  28. data/test/potcar/dummy/As/POTCAR +1 -0
  29. data/test/potcar/dummy/As_GW/POTCAR +1 -0
  30. data/test/potcar/dummy/As_d/POTCAR +1 -0
  31. data/test/potcar/dummy/At/POTCAR +1 -0
  32. data/test/potcar/dummy/At_d/POTCAR +1 -0
  33. data/test/potcar/dummy/Au/POTCAR +1 -0
  34. data/test/potcar/dummy/Au_GW/POTCAR +1 -0
  35. data/test/potcar/dummy/Au_pv_GW/POTCAR +1 -0
  36. data/test/potcar/dummy/B/POTCAR +1 -0
  37. data/test/potcar/dummy/B_GW/POTCAR +1 -0
  38. data/test/potcar/dummy/B_h/POTCAR +1 -0
  39. data/test/potcar/dummy/B_s/POTCAR +1 -0
  40. data/test/potcar/dummy/Ba_sv/POTCAR +1 -0
  41. data/test/potcar/dummy/Ba_sv_GW/POTCAR +1 -0
  42. data/test/potcar/dummy/Be/POTCAR +1 -0
  43. data/test/potcar/dummy/Be_GW/POTCAR +1 -0
  44. data/test/potcar/dummy/Be_sv/POTCAR +1 -0
  45. data/test/potcar/dummy/Be_sv_GW/POTCAR +1 -0
  46. data/test/potcar/dummy/Bi/POTCAR +1 -0
  47. data/test/potcar/dummy/Bi_GW/POTCAR +1 -0
  48. data/test/potcar/dummy/Bi_d/POTCAR +1 -0
  49. data/test/potcar/dummy/Bi_d_GW/POTCAR +1 -0
  50. data/test/potcar/dummy/Br/POTCAR +1 -0
  51. data/test/potcar/dummy/Br_GW/POTCAR +1 -0
  52. data/test/potcar/dummy/C/POTCAR +1 -0
  53. data/test/potcar/dummy/C_GW/POTCAR +1 -0
  54. data/test/potcar/dummy/C_GW_new/POTCAR +1 -0
  55. data/test/potcar/dummy/C_h/POTCAR +1 -0
  56. data/test/potcar/dummy/C_s/POTCAR +1 -0
  57. data/test/potcar/dummy/Ca_pv/POTCAR +1 -0
  58. data/test/potcar/dummy/Ca_sv/POTCAR +1 -0
  59. data/test/potcar/dummy/Ca_sv_GW/POTCAR +1 -0
  60. data/test/potcar/dummy/Cd/POTCAR +1 -0
  61. data/test/potcar/dummy/Cd_GW/POTCAR +1 -0
  62. data/test/potcar/dummy/Cd_pv_GW/POTCAR +1 -0
  63. data/test/potcar/dummy/Cd_sv_GW/POTCAR +1 -0
  64. data/test/potcar/dummy/Ce/POTCAR +1 -0
  65. data/test/potcar/dummy/Ce_3/POTCAR +1 -0
  66. data/test/potcar/dummy/Ce_GW/POTCAR +1 -0
  67. data/test/potcar/dummy/Ce_h/POTCAR +1 -0
  68. data/test/potcar/dummy/Cl/POTCAR +1 -0
  69. data/test/potcar/dummy/Cl_GW/POTCAR +1 -0
  70. data/test/potcar/dummy/Cl_h/POTCAR +1 -0
  71. data/test/potcar/dummy/Cm/POTCAR +1 -0
  72. data/test/potcar/dummy/Co/POTCAR +1 -0
  73. data/test/potcar/dummy/Co_GW/POTCAR +1 -0
  74. data/test/potcar/dummy/Co_pv/POTCAR +1 -0
  75. data/test/potcar/dummy/Co_sv/POTCAR +1 -0
  76. data/test/potcar/dummy/Co_sv_GW/POTCAR +1 -0
  77. data/test/potcar/dummy/Cr/POTCAR +1 -0
  78. data/test/potcar/dummy/Cr_pv/POTCAR +1 -0
  79. data/test/potcar/dummy/Cr_sv/POTCAR +1 -0
  80. data/test/potcar/dummy/Cr_sv_GW/POTCAR +1 -0
  81. data/test/potcar/dummy/Cs_sv/POTCAR +1 -0
  82. data/test/potcar/dummy/Cs_sv_GW/POTCAR +1 -0
  83. data/test/potcar/dummy/Cu/POTCAR +1 -0
  84. data/test/potcar/dummy/Cu_GW/POTCAR +1 -0
  85. data/test/potcar/dummy/Cu_pv/POTCAR +1 -0
  86. data/test/potcar/dummy/Cu_pv_GW/POTCAR +1 -0
  87. data/test/potcar/dummy/Dy/POTCAR +1 -0
  88. data/test/potcar/dummy/Dy_3/POTCAR +1 -0
  89. data/test/potcar/dummy/Er/POTCAR +1 -0
  90. data/test/potcar/dummy/Er_2/POTCAR +1 -0
  91. data/test/potcar/dummy/Er_3/POTCAR +1 -0
  92. data/test/potcar/dummy/Eu/POTCAR +1 -0
  93. data/test/potcar/dummy/Eu_2/POTCAR +1 -0
  94. data/test/potcar/dummy/Eu_3/POTCAR +1 -0
  95. data/test/potcar/dummy/F/POTCAR +1 -0
  96. data/test/potcar/dummy/F_GW/POTCAR +1 -0
  97. data/test/potcar/dummy/F_GW_new/POTCAR +1 -0
  98. data/test/potcar/dummy/F_h/POTCAR +1 -0
  99. data/test/potcar/dummy/F_s/POTCAR +1 -0
  100. data/test/potcar/dummy/Fe/POTCAR +1 -0
  101. data/test/potcar/dummy/Fe_GW/POTCAR +1 -0
  102. data/test/potcar/dummy/Fe_pv/POTCAR +1 -0
  103. data/test/potcar/dummy/Fe_sv/POTCAR +1 -0
  104. data/test/potcar/dummy/Fe_sv_GW/POTCAR +1 -0
  105. data/test/potcar/dummy/Fr_sv/POTCAR +1 -0
  106. data/test/potcar/dummy/Ga/POTCAR +1 -0
  107. data/test/potcar/dummy/Ga_GW/POTCAR +1 -0
  108. data/test/potcar/dummy/Ga_d/POTCAR +1 -0
  109. data/test/potcar/dummy/Ga_d_GW/POTCAR +1 -0
  110. data/test/potcar/dummy/Ga_h/POTCAR +1 -0
  111. data/test/potcar/dummy/Ga_pv_GW/POTCAR +1 -0
  112. data/test/potcar/dummy/Ga_sv_GW/POTCAR +1 -0
  113. data/test/potcar/dummy/Gd/POTCAR +1 -0
  114. data/test/potcar/dummy/Gd_3/POTCAR +1 -0
  115. data/test/potcar/dummy/Ge/POTCAR +1 -0
  116. data/test/potcar/dummy/Ge_GW/POTCAR +1 -0
  117. data/test/potcar/dummy/Ge_d/POTCAR +1 -0
  118. data/test/potcar/dummy/Ge_d_GW/POTCAR +1 -0
  119. data/test/potcar/dummy/Ge_h/POTCAR +1 -0
  120. data/test/potcar/dummy/Ge_sv_GW/POTCAR +1 -0
  121. data/test/potcar/dummy/H/POTCAR +1 -0
  122. data/test/potcar/dummy/H.25/POTCAR +1 -0
  123. data/test/potcar/dummy/H.33/POTCAR +1 -0
  124. data/test/potcar/dummy/H.42/POTCAR +1 -0
  125. data/test/potcar/dummy/H.5/POTCAR +1 -0
  126. data/test/potcar/dummy/H.58/POTCAR +1 -0
  127. data/test/potcar/dummy/H.66/POTCAR +1 -0
  128. data/test/potcar/dummy/H.75/POTCAR +1 -0
  129. data/test/potcar/dummy/H1.25/POTCAR +1 -0
  130. data/test/potcar/dummy/H1.33/POTCAR +1 -0
  131. data/test/potcar/dummy/H1.5/POTCAR +1 -0
  132. data/test/potcar/dummy/H1.66/POTCAR +1 -0
  133. data/test/potcar/dummy/H1.75/POTCAR +1 -0
  134. data/test/potcar/dummy/H_AE/POTCAR +1 -0
  135. data/test/potcar/dummy/H_GW/POTCAR +1 -0
  136. data/test/potcar/dummy/H_h/POTCAR +1 -0
  137. data/test/potcar/dummy/H_h_GW/POTCAR +1 -0
  138. data/test/potcar/dummy/H_s/POTCAR +1 -0
  139. data/test/potcar/dummy/He/POTCAR +1 -0
  140. data/test/potcar/dummy/He_GW/POTCAR +1 -0
  141. data/test/potcar/dummy/Hf/POTCAR +1 -0
  142. data/test/potcar/dummy/Hf_pv/POTCAR +1 -0
  143. data/test/potcar/dummy/Hf_sv/POTCAR +1 -0
  144. data/test/potcar/dummy/Hf_sv_GW/POTCAR +1 -0
  145. data/test/potcar/dummy/Hg/POTCAR +1 -0
  146. data/test/potcar/dummy/Ho/POTCAR +1 -0
  147. data/test/potcar/dummy/Ho_3/POTCAR +1 -0
  148. data/test/potcar/dummy/I/POTCAR +1 -0
  149. data/test/potcar/dummy/I_GW/POTCAR +1 -0
  150. data/test/potcar/dummy/In/POTCAR +1 -0
  151. data/test/potcar/dummy/In_d/POTCAR +1 -0
  152. data/test/potcar/dummy/In_d_GW/POTCAR +1 -0
  153. data/test/potcar/dummy/Ir/POTCAR +1 -0
  154. data/test/potcar/dummy/Ir_sv_GW/POTCAR +1 -0
  155. data/test/potcar/dummy/K_pv/POTCAR +1 -0
  156. data/test/potcar/dummy/K_sv/POTCAR +1 -0
  157. data/test/potcar/dummy/K_sv_GW/POTCAR +1 -0
  158. data/test/potcar/dummy/Kr/POTCAR +1 -0
  159. data/test/potcar/dummy/Kr_GW/POTCAR +1 -0
  160. data/test/potcar/dummy/La/POTCAR +1 -0
  161. data/test/potcar/dummy/La_s/POTCAR +1 -0
  162. data/test/potcar/dummy/Li/POTCAR +1 -0
  163. data/test/potcar/dummy/Li_AE_GW/POTCAR +1 -0
  164. data/test/potcar/dummy/Li_GW/POTCAR +1 -0
  165. data/test/potcar/dummy/Li_sv/POTCAR +1 -0
  166. data/test/potcar/dummy/Li_sv_GW/POTCAR +1 -0
  167. data/test/potcar/dummy/Lu/POTCAR +1 -0
  168. data/test/potcar/dummy/Lu_3/POTCAR +1 -0
  169. data/test/potcar/dummy/Mg/POTCAR +1 -0
  170. data/test/potcar/dummy/Mg_GW/POTCAR +1 -0
  171. data/test/potcar/dummy/Mg_pv/POTCAR +1 -0
  172. data/test/potcar/dummy/Mg_pv_GW/POTCAR +1 -0
  173. data/test/potcar/dummy/Mg_sv/POTCAR +1 -0
  174. data/test/potcar/dummy/Mg_sv_GW/POTCAR +1 -0
  175. data/test/potcar/dummy/Mn/POTCAR +1 -0
  176. data/test/potcar/dummy/Mn_GW/POTCAR +1 -0
  177. data/test/potcar/dummy/Mn_pv/POTCAR +1 -0
  178. data/test/potcar/dummy/Mn_sv/POTCAR +1 -0
  179. data/test/potcar/dummy/Mn_sv_GW/POTCAR +1 -0
  180. data/test/potcar/dummy/Mo/POTCAR +1 -0
  181. data/test/potcar/dummy/Mo_pv/POTCAR +1 -0
  182. data/test/potcar/dummy/Mo_sv/POTCAR +1 -0
  183. data/test/potcar/dummy/Mo_sv_GW/POTCAR +1 -0
  184. data/test/potcar/dummy/N/POTCAR +1 -0
  185. data/test/potcar/dummy/N_GW/POTCAR +1 -0
  186. data/test/potcar/dummy/N_GW_new/POTCAR +1 -0
  187. data/test/potcar/dummy/N_h/POTCAR +1 -0
  188. data/test/potcar/dummy/N_s/POTCAR +1 -0
  189. data/test/potcar/dummy/N_s_GW/POTCAR +1 -0
  190. data/test/potcar/dummy/Na/POTCAR +1 -0
  191. data/test/potcar/dummy/Na_pv/POTCAR +1 -0
  192. data/test/potcar/dummy/Na_sv/POTCAR +1 -0
  193. data/test/potcar/dummy/Na_sv_GW/POTCAR +1 -0
  194. data/test/potcar/dummy/Nb_pv/POTCAR +1 -0
  195. data/test/potcar/dummy/Nb_sv/POTCAR +1 -0
  196. data/test/potcar/dummy/Nb_sv_GW/POTCAR +1 -0
  197. data/test/potcar/dummy/Nd/POTCAR +1 -0
  198. data/test/potcar/dummy/Nd_3/POTCAR +1 -0
  199. data/test/potcar/dummy/Ne/POTCAR +1 -0
  200. data/test/potcar/dummy/Ne_GW/POTCAR +1 -0
  201. data/test/potcar/dummy/Ne_GW_soft/POTCAR +1 -0
  202. data/test/potcar/dummy/Ni/POTCAR +1 -0
  203. data/test/potcar/dummy/Ni_GW/POTCAR +1 -0
  204. data/test/potcar/dummy/Ni_pv/POTCAR +1 -0
  205. data/test/potcar/dummy/Ni_sv_GW/POTCAR +1 -0
  206. data/test/potcar/dummy/Np/POTCAR +1 -0
  207. data/test/potcar/dummy/Np_s/POTCAR +1 -0
  208. data/test/potcar/dummy/O/POTCAR +1 -0
  209. data/test/potcar/dummy/O_GW/POTCAR +1 -0
  210. data/test/potcar/dummy/O_GW_new/POTCAR +1 -0
  211. data/test/potcar/dummy/O_h/POTCAR +1 -0
  212. data/test/potcar/dummy/O_s/POTCAR +1 -0
  213. data/test/potcar/dummy/O_s_GW/POTCAR +1 -0
  214. data/test/potcar/dummy/Os/POTCAR +1 -0
  215. data/test/potcar/dummy/Os_pv/POTCAR +1 -0
  216. data/test/potcar/dummy/Os_sv_GW/POTCAR +1 -0
  217. data/test/potcar/dummy/P/POTCAR +1 -0
  218. data/test/potcar/dummy/P_GW/POTCAR +1 -0
  219. data/test/potcar/dummy/P_h/POTCAR +1 -0
  220. data/test/potcar/dummy/Pa/POTCAR +1 -0
  221. data/test/potcar/dummy/Pa_s/POTCAR +1 -0
  222. data/test/potcar/dummy/Pb/POTCAR +1 -0
  223. data/test/potcar/dummy/Pb_d/POTCAR +1 -0
  224. data/test/potcar/dummy/Pb_d_GW/POTCAR +1 -0
  225. data/test/potcar/dummy/Pd/POTCAR +1 -0
  226. data/test/potcar/dummy/Pd_GW/POTCAR +1 -0
  227. data/test/potcar/dummy/Pd_pv/POTCAR +1 -0
  228. data/test/potcar/dummy/Pm/POTCAR +1 -0
  229. data/test/potcar/dummy/Pm_3/POTCAR +1 -0
  230. data/test/potcar/dummy/Po/POTCAR +1 -0
  231. data/test/potcar/dummy/Po_d/POTCAR +1 -0
  232. data/test/potcar/dummy/Pr/POTCAR +1 -0
  233. data/test/potcar/dummy/Pr_3/POTCAR +1 -0
  234. data/test/potcar/dummy/Pt/POTCAR +1 -0
  235. data/test/potcar/dummy/Pt_GW/POTCAR +1 -0
  236. data/test/potcar/dummy/Pt_pv/POTCAR +1 -0
  237. data/test/potcar/dummy/Pt_pv_GW/POTCAR +1 -0
  238. data/test/potcar/dummy/Pt_sv_GW/POTCAR +1 -0
  239. data/test/potcar/dummy/Pu/POTCAR +1 -0
  240. data/test/potcar/dummy/Pu_s/POTCAR +1 -0
  241. data/test/potcar/dummy/README.UPDATES/POTCAR +1 -0
  242. data/test/potcar/dummy/RELEASE_NOTE.txt/POTCAR +1 -0
  243. data/test/potcar/dummy/Ra_sv/POTCAR +1 -0
  244. data/test/potcar/dummy/Rb_pv/POTCAR +1 -0
  245. data/test/potcar/dummy/Rb_sv/POTCAR +1 -0
  246. data/test/potcar/dummy/Rb_sv_GW/POTCAR +1 -0
  247. data/test/potcar/dummy/Re/POTCAR +1 -0
  248. data/test/potcar/dummy/Re_pv/POTCAR +1 -0
  249. data/test/potcar/dummy/Re_sv_GW/POTCAR +1 -0
  250. data/test/potcar/dummy/Rh/POTCAR +1 -0
  251. data/test/potcar/dummy/Rh_GW/POTCAR +1 -0
  252. data/test/potcar/dummy/Rh_pv/POTCAR +1 -0
  253. data/test/potcar/dummy/Rh_pv_GW/POTCAR +1 -0
  254. data/test/potcar/dummy/Rh_sv_GW/POTCAR +1 -0
  255. data/test/potcar/dummy/Rn/POTCAR +1 -0
  256. data/test/potcar/dummy/Ru/POTCAR +1 -0
  257. data/test/potcar/dummy/Ru_pv/POTCAR +1 -0
  258. data/test/potcar/dummy/Ru_pv_GW/POTCAR +1 -0
  259. data/test/potcar/dummy/Ru_sv/POTCAR +1 -0
  260. data/test/potcar/dummy/Ru_sv_GW/POTCAR +1 -0
  261. data/test/potcar/dummy/S/POTCAR +1 -0
  262. data/test/potcar/dummy/S_GW/POTCAR +1 -0
  263. data/test/potcar/dummy/S_h/POTCAR +1 -0
  264. data/test/potcar/dummy/Sb/POTCAR +1 -0
  265. data/test/potcar/dummy/Sb_GW/POTCAR +1 -0
  266. data/test/potcar/dummy/Sb_d_GW/POTCAR +1 -0
  267. data/test/potcar/dummy/Sc/POTCAR +1 -0
  268. data/test/potcar/dummy/Sc_sv/POTCAR +1 -0
  269. data/test/potcar/dummy/Sc_sv_GW/POTCAR +1 -0
  270. data/test/potcar/dummy/Se/POTCAR +1 -0
  271. data/test/potcar/dummy/Se_GW/POTCAR +1 -0
  272. data/test/potcar/dummy/Si/POTCAR +1 -0
  273. data/test/potcar/dummy/Si_GW/POTCAR +1 -0
  274. data/test/potcar/dummy/Si_sv_GW/POTCAR +1 -0
  275. data/test/potcar/dummy/Sm/POTCAR +1 -0
  276. data/test/potcar/dummy/Sm_3/POTCAR +1 -0
  277. data/test/potcar/dummy/Sn/POTCAR +1 -0
  278. data/test/potcar/dummy/Sn_d/POTCAR +1 -0
  279. data/test/potcar/dummy/Sn_d_GW/POTCAR +1 -0
  280. data/test/potcar/dummy/Sr_sv/POTCAR +1 -0
  281. data/test/potcar/dummy/Sr_sv_GW/POTCAR +1 -0
  282. data/test/potcar/dummy/Ta/POTCAR +1 -0
  283. data/test/potcar/dummy/Ta_pv/POTCAR +1 -0
  284. data/test/potcar/dummy/Ta_sv_GW/POTCAR +1 -0
  285. data/test/potcar/dummy/Tb/POTCAR +1 -0
  286. data/test/potcar/dummy/Tb_3/POTCAR +1 -0
  287. data/test/potcar/dummy/Tc/POTCAR +1 -0
  288. data/test/potcar/dummy/Tc_pv/POTCAR +1 -0
  289. data/test/potcar/dummy/Tc_sv/POTCAR +1 -0
  290. data/test/potcar/dummy/Tc_sv_GW/POTCAR +1 -0
  291. data/test/potcar/dummy/Te/POTCAR +1 -0
  292. data/test/potcar/dummy/Te_GW/POTCAR +1 -0
  293. data/test/potcar/dummy/Th/POTCAR +1 -0
  294. data/test/potcar/dummy/Th_s/POTCAR +1 -0
  295. data/test/potcar/dummy/Ti/POTCAR +1 -0
  296. data/test/potcar/dummy/Ti_pv/POTCAR +1 -0
  297. data/test/potcar/dummy/Ti_sv/POTCAR +1 -0
  298. data/test/potcar/dummy/Ti_sv_GW/POTCAR +1 -0
  299. data/test/potcar/dummy/Tl/POTCAR +1 -0
  300. data/test/potcar/dummy/Tl_d/POTCAR +1 -0
  301. data/test/potcar/dummy/Tm/POTCAR +1 -0
  302. data/test/potcar/dummy/Tm_3/POTCAR +1 -0
  303. data/test/potcar/dummy/U/POTCAR +1 -0
  304. data/test/potcar/dummy/U_s/POTCAR +1 -0
  305. data/test/potcar/dummy/V/POTCAR +1 -0
  306. data/test/potcar/dummy/V_pv/POTCAR +1 -0
  307. data/test/potcar/dummy/V_sv/POTCAR +1 -0
  308. data/test/potcar/dummy/V_sv_GW/POTCAR +1 -0
  309. data/test/potcar/dummy/W/POTCAR +1 -0
  310. data/test/potcar/dummy/W_pv/POTCAR +1 -0
  311. data/test/potcar/dummy/W_sv_GW/POTCAR +1 -0
  312. data/test/potcar/dummy/Xe/POTCAR +1 -0
  313. data/test/potcar/dummy/Xe_GW/POTCAR +1 -0
  314. data/test/potcar/dummy/Y_sv/POTCAR +1 -0
  315. data/test/potcar/dummy/Y_sv_GW/POTCAR +1 -0
  316. data/test/potcar/dummy/Yb/POTCAR +1 -0
  317. data/test/potcar/dummy/Yb_2/POTCAR +1 -0
  318. data/test/potcar/dummy/Zn/POTCAR +1 -0
  319. data/test/potcar/dummy/Zn_GW/POTCAR +1 -0
  320. data/test/potcar/dummy/Zn_pv_GW/POTCAR +1 -0
  321. data/test/potcar/dummy/Zn_sv_GW/POTCAR +1 -0
  322. data/test/potcar/dummy/Zr_sv/POTCAR +1 -0
  323. data/test/potcar/dummy/Zr_sv_GW/POTCAR +1 -0
  324. data/test/potcar/dummy/data_base/POTCAR +1 -0
  325. data/test/potcar/test.vasputils +307 -0
  326. data/test/test_incar.rb +45 -5
  327. data/test/test_poscar.rb +97 -24
  328. data/test/test_potcar.rb +1 -22
  329. data/test/test_potcar_concatenater.rb +56 -0
  330. data/test/test_setting.rb +23 -0
  331. data/test/test_vasputils.rb +65 -0
  332. data/vasputils.gemspec +325 -5
  333. metadata +349 -25
  334. data/memo.txt +0 -37
  335. /data/test/poscar/{POSCAR.00 → POSCAR.4-0} +0 -0
data/test/potcar/dummy/P_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ P_GW
data/test/potcar/dummy/P_h/POTCAR ADDED
@@ -0,0 +1 @@
1
+ P_h
data/test/potcar/dummy/Pa/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pa
data/test/potcar/dummy/Pa_s/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pa_s
data/test/potcar/dummy/Pb/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pb
data/test/potcar/dummy/Pb_d/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pb_d
data/test/potcar/dummy/Pb_d_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pb_d_GW
data/test/potcar/dummy/Pd/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pd
data/test/potcar/dummy/Pd_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pd_GW
data/test/potcar/dummy/Pd_pv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pd_pv
data/test/potcar/dummy/Pm/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pm
data/test/potcar/dummy/Pm_3/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pm_3
data/test/potcar/dummy/Po/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Po
data/test/potcar/dummy/Po_d/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Po_d
data/test/potcar/dummy/Pr/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pr
data/test/potcar/dummy/Pr_3/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pr_3
data/test/potcar/dummy/Pt/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pt
data/test/potcar/dummy/Pt_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pt_GW
data/test/potcar/dummy/Pt_pv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pt_pv
data/test/potcar/dummy/Pt_pv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pt_pv_GW
data/test/potcar/dummy/Pt_sv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pt_sv_GW
data/test/potcar/dummy/Pu/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pu
data/test/potcar/dummy/Pu_s/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Pu_s
data/test/potcar/dummy/README.UPDATES/POTCAR ADDED
@@ -0,0 +1 @@
1
+ README.UPDATES
data/test/potcar/dummy/RELEASE_NOTE.txt/POTCAR ADDED
@@ -0,0 +1 @@
1
+ RELEASE_NOTE.txt
data/test/potcar/dummy/Ra_sv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Ra_sv
data/test/potcar/dummy/Rb_pv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Rb_pv
data/test/potcar/dummy/Rb_sv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Rb_sv
data/test/potcar/dummy/Rb_sv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Rb_sv_GW
data/test/potcar/dummy/Re/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Re
data/test/potcar/dummy/Re_pv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Re_pv
data/test/potcar/dummy/Re_sv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Re_sv_GW
data/test/potcar/dummy/Rh/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Rh
data/test/potcar/dummy/Rh_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Rh_GW
data/test/potcar/dummy/Rh_pv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Rh_pv
data/test/potcar/dummy/Rh_pv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Rh_pv_GW
data/test/potcar/dummy/Rh_sv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Rh_sv_GW
data/test/potcar/dummy/Rn/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Rn
data/test/potcar/dummy/Ru/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Ru
data/test/potcar/dummy/Ru_pv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Ru_pv
data/test/potcar/dummy/Ru_pv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Ru_pv_GW
data/test/potcar/dummy/Ru_sv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Ru_sv
data/test/potcar/dummy/Ru_sv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Ru_sv_GW
data/test/potcar/dummy/S/POTCAR ADDED
@@ -0,0 +1 @@
1
+ S
data/test/potcar/dummy/S_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ S_GW
data/test/potcar/dummy/S_h/POTCAR ADDED
@@ -0,0 +1 @@
1
+ S_h
data/test/potcar/dummy/Sb/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Sb
data/test/potcar/dummy/Sb_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Sb_GW
data/test/potcar/dummy/Sb_d_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Sb_d_GW
data/test/potcar/dummy/Sc/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Sc
data/test/potcar/dummy/Sc_sv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Sc_sv
data/test/potcar/dummy/Sc_sv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Sc_sv_GW
data/test/potcar/dummy/Se/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Se
data/test/potcar/dummy/Se_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Se_GW
data/test/potcar/dummy/Si/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Si
data/test/potcar/dummy/Si_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Si_GW
data/test/potcar/dummy/Si_sv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Si_sv_GW
data/test/potcar/dummy/Sm/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Sm
data/test/potcar/dummy/Sm_3/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Sm_3
data/test/potcar/dummy/Sn/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Sn
data/test/potcar/dummy/Sn_d/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Sn_d
data/test/potcar/dummy/Sn_d_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Sn_d_GW
data/test/potcar/dummy/Sr_sv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Sr_sv
data/test/potcar/dummy/Sr_sv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Sr_sv_GW
data/test/potcar/dummy/Ta/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Ta
data/test/potcar/dummy/Ta_pv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Ta_pv
data/test/potcar/dummy/Ta_sv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Ta_sv_GW
data/test/potcar/dummy/Tb/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Tb
data/test/potcar/dummy/Tb_3/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Tb_3
data/test/potcar/dummy/Tc/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Tc
data/test/potcar/dummy/Tc_pv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Tc_pv
data/test/potcar/dummy/Tc_sv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Tc_sv
data/test/potcar/dummy/Tc_sv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Tc_sv_GW
data/test/potcar/dummy/Te/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Te
data/test/potcar/dummy/Te_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Te_GW
data/test/potcar/dummy/Th/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Th
data/test/potcar/dummy/Th_s/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Th_s
data/test/potcar/dummy/Ti/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Ti
data/test/potcar/dummy/Ti_pv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Ti_pv
data/test/potcar/dummy/Ti_sv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Ti_sv
data/test/potcar/dummy/Ti_sv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Ti_sv_GW
data/test/potcar/dummy/Tl/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Tl
data/test/potcar/dummy/Tl_d/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Tl_d
data/test/potcar/dummy/Tm/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Tm
data/test/potcar/dummy/Tm_3/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Tm_3
data/test/potcar/dummy/U/POTCAR ADDED
@@ -0,0 +1 @@
1
+ U
data/test/potcar/dummy/U_s/POTCAR ADDED
@@ -0,0 +1 @@
1
+ U_s
data/test/potcar/dummy/V/POTCAR ADDED
@@ -0,0 +1 @@
1
+ V
data/test/potcar/dummy/V_pv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ V_pv
data/test/potcar/dummy/V_sv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ V_sv
data/test/potcar/dummy/V_sv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ V_sv_GW
data/test/potcar/dummy/W/POTCAR ADDED
@@ -0,0 +1 @@
1
+ W
data/test/potcar/dummy/W_pv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ W_pv
data/test/potcar/dummy/W_sv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ W_sv_GW
data/test/potcar/dummy/Xe/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Xe
data/test/potcar/dummy/Xe_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Xe_GW
data/test/potcar/dummy/Y_sv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Y_sv
data/test/potcar/dummy/Y_sv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Y_sv_GW
data/test/potcar/dummy/Yb/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Yb
data/test/potcar/dummy/Yb_2/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Yb_2
data/test/potcar/dummy/Zn/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Zn
data/test/potcar/dummy/Zn_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Zn_GW
data/test/potcar/dummy/Zn_pv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Zn_pv_GW
data/test/potcar/dummy/Zn_sv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Zn_sv_GW
data/test/potcar/dummy/Zr_sv/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Zr_sv
data/test/potcar/dummy/Zr_sv_GW/POTCAR ADDED
@@ -0,0 +1 @@
1
+ Zr_sv_GW
data/test/potcar/dummy/data_base/POTCAR ADDED
@@ -0,0 +1 @@
1
+ data_base