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
metadata CHANGED
@@ -1,7 +1,7 @@
1
1
  --- !ruby/object:Gem::Specification
2
2
  name: vasputils
3
3
  version: !ruby/object:Gem::Version
4
- version: 0.0.10
4
+ version: 0.0.11
5
5
  prerelease:
6
6
  platform: ruby
7
7
  authors:
@@ -9,11 +9,11 @@ authors:
9
9
  autorequire:
10
10
  bindir: bin
11
11
  cert_chain: []
12
- date: 2012-06-19 00:00:00.000000000 Z
12
+ date: 2012-12-02 00:00:00.000000000 Z
13
13
  dependencies:
14
14
  - !ruby/object:Gem::Dependency
15
15
  name: rdoc
16
- requirement: &79623200 !ruby/object:Gem::Requirement
16
+ requirement: &87024950 !ruby/object:Gem::Requirement
17
17
  none: false
18
18
  requirements:
19
19
  - - ! '>='
@@ -21,10 +21,10 @@ dependencies:
21
21
  version: '3.12'
22
22
  type: :development
23
23
  prerelease: false
24
- version_requirements: *79623200
24
+ version_requirements: *87024950
25
25
  - !ruby/object:Gem::Dependency
26
26
  name: bundler
27
- requirement: &79622940 !ruby/object:Gem::Requirement
27
+ requirement: &87024710 !ruby/object:Gem::Requirement
28
28
  none: false
29
29
  requirements:
30
30
  - - ! '>='
@@ -32,10 +32,10 @@ dependencies:
32
32
  version: 1.1.3
33
33
  type: :development
34
34
  prerelease: false
35
- version_requirements: *79622940
35
+ version_requirements: *87024710
36
36
  - !ruby/object:Gem::Dependency
37
37
  name: jeweler
38
- requirement: &79622700 !ruby/object:Gem::Requirement
38
+ requirement: &87024450 !ruby/object:Gem::Requirement
39
39
  none: false
40
40
  requirements:
41
41
  - - ! '>='
@@ -43,10 +43,10 @@ dependencies:
43
43
  version: 1.8.3
44
44
  type: :development
45
45
  prerelease: false
46
- version_requirements: *79622700
46
+ version_requirements: *87024450
47
47
  - !ruby/object:Gem::Dependency
48
48
  name: simplecov
49
- requirement: &79622460 !ruby/object:Gem::Requirement
49
+ requirement: &87024200 !ruby/object:Gem::Requirement
50
50
  none: false
51
51
  requirements:
52
52
  - - ! '>='
@@ -54,10 +54,10 @@ dependencies:
54
54
  version: '0'
55
55
  type: :development
56
56
  prerelease: false
57
- version_requirements: *79622460
57
+ version_requirements: *87024200
58
58
  - !ruby/object:Gem::Dependency
59
59
  name: crystalcell
60
- requirement: &79622210 !ruby/object:Gem::Requirement
60
+ requirement: &87023740 !ruby/object:Gem::Requirement
61
61
  none: false
62
62
  requirements:
63
63
  - - ! '>='
@@ -65,10 +65,10 @@ dependencies:
65
65
  version: 0.0.0
66
66
  type: :development
67
67
  prerelease: false
68
- version_requirements: *79622210
68
+ version_requirements: *87023740
69
69
  - !ruby/object:Gem::Dependency
70
70
  name: mageo
71
- requirement: &79621960 !ruby/object:Gem::Requirement
71
+ requirement: &87023380 !ruby/object:Gem::Requirement
72
72
  none: false
73
73
  requirements:
74
74
  - - ! '>='
@@ -76,10 +76,10 @@ dependencies:
76
76
  version: 0.0.0
77
77
  type: :development
78
78
  prerelease: false
79
- version_requirements: *79621960
79
+ version_requirements: *87023380
80
80
  - !ruby/object:Gem::Dependency
81
81
  name: malge
82
- requirement: &79621710 !ruby/object:Gem::Requirement
82
+ requirement: &87023030 !ruby/object:Gem::Requirement
83
83
  none: false
84
84
  requirements:
85
85
  - - ! '>='
@@ -87,10 +87,10 @@ dependencies:
87
87
  version: 0.0.1
88
88
  type: :development
89
89
  prerelease: false
90
- version_requirements: *79621710
90
+ version_requirements: *87023030
91
91
  - !ruby/object:Gem::Dependency
92
92
  name: maset
93
- requirement: &79621460 !ruby/object:Gem::Requirement
93
+ requirement: &87022760 !ruby/object:Gem::Requirement
94
94
  none: false
95
95
  requirements:
96
96
  - - ! '>='
@@ -98,10 +98,10 @@ dependencies:
98
98
  version: 0.0.0
99
99
  type: :development
100
100
  prerelease: false
101
- version_requirements: *79621460
101
+ version_requirements: *87022760
102
102
  - !ruby/object:Gem::Dependency
103
103
  name: comana
104
- requirement: &79621220 !ruby/object:Gem::Requirement
104
+ requirement: &87022420 !ruby/object:Gem::Requirement
105
105
  none: false
106
106
  requirements:
107
107
  - - ! '>='
@@ -109,10 +109,10 @@ dependencies:
109
109
  version: 0.0.9
110
110
  type: :development
111
111
  prerelease: false
112
- version_requirements: *79621220
112
+ version_requirements: *87022420
113
113
  - !ruby/object:Gem::Dependency
114
114
  name: builtinextension
115
- requirement: &79620980 !ruby/object:Gem::Requirement
115
+ requirement: &87022180 !ruby/object:Gem::Requirement
116
116
  none: false
117
117
  requirements:
118
118
  - - ! '>='
@@ -120,12 +120,16 @@ dependencies:
120
120
  version: 0.0.3
121
121
  type: :development
122
122
  prerelease: false
123
- version_requirements: *79620980
123
+ version_requirements: *87022180
124
124
  description: ! "This gem provides parsers for some of input and output files for VASP.\n
125
125
  \ This will provide support command for computations."
126
126
  email: ippei94da@gmail.com
127
127
  executables:
128
128
  - checkvasp
129
+ - genincar
130
+ - genkpoints
131
+ - genpotcar
132
+ - genvaspdir
129
133
  - latticeconstants
130
134
  - qsubvasp
131
135
  - rmvaspout
@@ -137,27 +141,34 @@ extra_rdoc_files:
137
141
  - README.rdoc
138
142
  files:
139
143
  - .document
144
+ - CHANGES
140
145
  - Gemfile
141
146
  - LICENSE.txt
142
147
  - README.rdoc
143
148
  - Rakefile
144
149
  - VERSION
145
150
  - bin/checkvasp
151
+ - bin/genincar
152
+ - bin/genkpoints
153
+ - bin/genpotcar
154
+ - bin/genvaspdir
146
155
  - bin/latticeconstants
147
156
  - bin/qsubvasp
148
157
  - bin/rmvaspout
149
158
  - bin/runvasp
150
159
  - bin/symposcar
160
+ - example/dot.vasputils
151
161
  - lib/vasputils.rb
152
162
  - lib/vasputils/incar.rb
153
163
  - lib/vasputils/kpoints.rb
154
164
  - lib/vasputils/outcar.rb
155
165
  - lib/vasputils/poscar.rb
156
166
  - lib/vasputils/potcar.rb
167
+ - lib/vasputils/potcar/concatenater.rb
168
+ - lib/vasputils/setting.rb
157
169
  - lib/vasputils/vaspdir.rb
158
170
  - lib/vasputils/vaspgeometryoptimizer.rb
159
171
  - lib/vasputils/vaspkpointsfinder.rb
160
- - memo.txt
161
172
  - test/calcseries/dup_finished/try00/CONTCAR
162
173
  - test/calcseries/dup_finished/try00/INCAR
163
174
  - test/calcseries/dup_finished/try00/KPOINTS
@@ -196,6 +207,7 @@ files:
196
207
  - test/helper.rb
197
208
  - test/incar/INCAR.00
198
209
  - test/incar/INCAR.01
210
+ - test/incar/test.vasputils
199
211
  - test/kpoints/g123-456
200
212
  - test/kpoints/m123-456
201
213
  - test/outcar/01-03-INT.OUTCAR
@@ -204,13 +216,322 @@ files:
204
216
  - test/outcar/03-05-FIN.OUTCAR
205
217
  - test/outcar/10-01-FIN.OUTCAR
206
218
  - test/poscar/NOT_POSCAR
207
- - test/poscar/POSCAR.00
208
219
  - test/poscar/POSCAR.01
220
+ - test/poscar/POSCAR.4-0
221
+ - test/poscar/trash/POSCAR.5-0
209
222
  - test/poscarparser/POSCAR.00
210
223
  - test/poscarparser/POSCAR.01
211
224
  - test/potcar/POTCAR
212
225
  - test/potcar/POTCAR.allElement
213
226
  - test/potcar/POTCAR.dummy
227
+ - test/potcar/dummy/Ac/POTCAR
228
+ - test/potcar/dummy/Ag/POTCAR
229
+ - test/potcar/dummy/Ag_GW/POTCAR
230
+ - test/potcar/dummy/Ag_pv/POTCAR
231
+ - test/potcar/dummy/Al/POTCAR
232
+ - test/potcar/dummy/Al_GW/POTCAR
233
+ - test/potcar/dummy/Al_sv_GW/POTCAR
234
+ - test/potcar/dummy/Am/POTCAR
235
+ - test/potcar/dummy/Ar/POTCAR
236
+ - test/potcar/dummy/Ar_GW/POTCAR
237
+ - test/potcar/dummy/As/POTCAR
238
+ - test/potcar/dummy/As_GW/POTCAR
239
+ - test/potcar/dummy/As_d/POTCAR
240
+ - test/potcar/dummy/At/POTCAR
241
+ - test/potcar/dummy/At_d/POTCAR
242
+ - test/potcar/dummy/Au/POTCAR
243
+ - test/potcar/dummy/Au_GW/POTCAR
244
+ - test/potcar/dummy/Au_pv_GW/POTCAR
245
+ - test/potcar/dummy/B/POTCAR
246
+ - test/potcar/dummy/B_GW/POTCAR
247
+ - test/potcar/dummy/B_h/POTCAR
248
+ - test/potcar/dummy/B_s/POTCAR
249
+ - test/potcar/dummy/Ba_sv/POTCAR
250
+ - test/potcar/dummy/Ba_sv_GW/POTCAR
251
+ - test/potcar/dummy/Be/POTCAR
252
+ - test/potcar/dummy/Be_GW/POTCAR
253
+ - test/potcar/dummy/Be_sv/POTCAR
254
+ - test/potcar/dummy/Be_sv_GW/POTCAR
255
+ - test/potcar/dummy/Bi/POTCAR
256
+ - test/potcar/dummy/Bi_GW/POTCAR
257
+ - test/potcar/dummy/Bi_d/POTCAR
258
+ - test/potcar/dummy/Bi_d_GW/POTCAR
259
+ - test/potcar/dummy/Br/POTCAR
260
+ - test/potcar/dummy/Br_GW/POTCAR
261
+ - test/potcar/dummy/C/POTCAR
262
+ - test/potcar/dummy/C_GW/POTCAR
263
+ - test/potcar/dummy/C_GW_new/POTCAR
264
+ - test/potcar/dummy/C_h/POTCAR
265
+ - test/potcar/dummy/C_s/POTCAR
266
+ - test/potcar/dummy/Ca_pv/POTCAR
267
+ - test/potcar/dummy/Ca_sv/POTCAR
268
+ - test/potcar/dummy/Ca_sv_GW/POTCAR
269
+ - test/potcar/dummy/Cd/POTCAR
270
+ - test/potcar/dummy/Cd_GW/POTCAR
271
+ - test/potcar/dummy/Cd_pv_GW/POTCAR
272
+ - test/potcar/dummy/Cd_sv_GW/POTCAR
273
+ - test/potcar/dummy/Ce/POTCAR
274
+ - test/potcar/dummy/Ce_3/POTCAR
275
+ - test/potcar/dummy/Ce_GW/POTCAR
276
+ - test/potcar/dummy/Ce_h/POTCAR
277
+ - test/potcar/dummy/Cl/POTCAR
278
+ - test/potcar/dummy/Cl_GW/POTCAR
279
+ - test/potcar/dummy/Cl_h/POTCAR
280
+ - test/potcar/dummy/Cm/POTCAR
281
+ - test/potcar/dummy/Co/POTCAR
282
+ - test/potcar/dummy/Co_GW/POTCAR
283
+ - test/potcar/dummy/Co_pv/POTCAR
284
+ - test/potcar/dummy/Co_sv/POTCAR
285
+ - test/potcar/dummy/Co_sv_GW/POTCAR
286
+ - test/potcar/dummy/Cr/POTCAR
287
+ - test/potcar/dummy/Cr_pv/POTCAR
288
+ - test/potcar/dummy/Cr_sv/POTCAR
289
+ - test/potcar/dummy/Cr_sv_GW/POTCAR
290
+ - test/potcar/dummy/Cs_sv/POTCAR
291
+ - test/potcar/dummy/Cs_sv_GW/POTCAR
292
+ - test/potcar/dummy/Cu/POTCAR
293
+ - test/potcar/dummy/Cu_GW/POTCAR
294
+ - test/potcar/dummy/Cu_pv/POTCAR
295
+ - test/potcar/dummy/Cu_pv_GW/POTCAR
296
+ - test/potcar/dummy/Dy/POTCAR
297
+ - test/potcar/dummy/Dy_3/POTCAR
298
+ - test/potcar/dummy/Er/POTCAR
299
+ - test/potcar/dummy/Er_2/POTCAR
300
+ - test/potcar/dummy/Er_3/POTCAR
301
+ - test/potcar/dummy/Eu/POTCAR
302
+ - test/potcar/dummy/Eu_2/POTCAR
303
+ - test/potcar/dummy/Eu_3/POTCAR
304
+ - test/potcar/dummy/F/POTCAR
305
+ - test/potcar/dummy/F_GW/POTCAR
306
+ - test/potcar/dummy/F_GW_new/POTCAR
307
+ - test/potcar/dummy/F_h/POTCAR
308
+ - test/potcar/dummy/F_s/POTCAR
309
+ - test/potcar/dummy/Fe/POTCAR
310
+ - test/potcar/dummy/Fe_GW/POTCAR
311
+ - test/potcar/dummy/Fe_pv/POTCAR
312
+ - test/potcar/dummy/Fe_sv/POTCAR
313
+ - test/potcar/dummy/Fe_sv_GW/POTCAR
314
+ - test/potcar/dummy/Fr_sv/POTCAR
315
+ - test/potcar/dummy/Ga/POTCAR
316
+ - test/potcar/dummy/Ga_GW/POTCAR
317
+ - test/potcar/dummy/Ga_d/POTCAR
318
+ - test/potcar/dummy/Ga_d_GW/POTCAR
319
+ - test/potcar/dummy/Ga_h/POTCAR
320
+ - test/potcar/dummy/Ga_pv_GW/POTCAR
321
+ - test/potcar/dummy/Ga_sv_GW/POTCAR
322
+ - test/potcar/dummy/Gd/POTCAR
323
+ - test/potcar/dummy/Gd_3/POTCAR
324
+ - test/potcar/dummy/Ge/POTCAR
325
+ - test/potcar/dummy/Ge_GW/POTCAR
326
+ - test/potcar/dummy/Ge_d/POTCAR
327
+ - test/potcar/dummy/Ge_d_GW/POTCAR
328
+ - test/potcar/dummy/Ge_h/POTCAR
329
+ - test/potcar/dummy/Ge_sv_GW/POTCAR
330
+ - test/potcar/dummy/H.25/POTCAR
331
+ - test/potcar/dummy/H.33/POTCAR
332
+ - test/potcar/dummy/H.42/POTCAR
333
+ - test/potcar/dummy/H.5/POTCAR
334
+ - test/potcar/dummy/H.58/POTCAR
335
+ - test/potcar/dummy/H.66/POTCAR
336
+ - test/potcar/dummy/H.75/POTCAR
337
+ - test/potcar/dummy/H/POTCAR
338
+ - test/potcar/dummy/H1.25/POTCAR
339
+ - test/potcar/dummy/H1.33/POTCAR
340
+ - test/potcar/dummy/H1.5/POTCAR
341
+ - test/potcar/dummy/H1.66/POTCAR
342
+ - test/potcar/dummy/H1.75/POTCAR
343
+ - test/potcar/dummy/H_AE/POTCAR
344
+ - test/potcar/dummy/H_GW/POTCAR
345
+ - test/potcar/dummy/H_h/POTCAR
346
+ - test/potcar/dummy/H_h_GW/POTCAR
347
+ - test/potcar/dummy/H_s/POTCAR
348
+ - test/potcar/dummy/He/POTCAR
349
+ - test/potcar/dummy/He_GW/POTCAR
350
+ - test/potcar/dummy/Hf/POTCAR
351
+ - test/potcar/dummy/Hf_pv/POTCAR
352
+ - test/potcar/dummy/Hf_sv/POTCAR
353
+ - test/potcar/dummy/Hf_sv_GW/POTCAR
354
+ - test/potcar/dummy/Hg/POTCAR
355
+ - test/potcar/dummy/Ho/POTCAR
356
+ - test/potcar/dummy/Ho_3/POTCAR
357
+ - test/potcar/dummy/I/POTCAR
358
+ - test/potcar/dummy/I_GW/POTCAR
359
+ - test/potcar/dummy/In/POTCAR
360
+ - test/potcar/dummy/In_d/POTCAR
361
+ - test/potcar/dummy/In_d_GW/POTCAR
362
+ - test/potcar/dummy/Ir/POTCAR
363
+ - test/potcar/dummy/Ir_sv_GW/POTCAR
364
+ - test/potcar/dummy/K_pv/POTCAR
365
+ - test/potcar/dummy/K_sv/POTCAR
366
+ - test/potcar/dummy/K_sv_GW/POTCAR
367
+ - test/potcar/dummy/Kr/POTCAR
368
+ - test/potcar/dummy/Kr_GW/POTCAR
369
+ - test/potcar/dummy/La/POTCAR
370
+ - test/potcar/dummy/La_s/POTCAR
371
+ - test/potcar/dummy/Li/POTCAR
372
+ - test/potcar/dummy/Li_AE_GW/POTCAR
373
+ - test/potcar/dummy/Li_GW/POTCAR
374
+ - test/potcar/dummy/Li_sv/POTCAR
375
+ - test/potcar/dummy/Li_sv_GW/POTCAR
376
+ - test/potcar/dummy/Lu/POTCAR
377
+ - test/potcar/dummy/Lu_3/POTCAR
378
+ - test/potcar/dummy/Mg/POTCAR
379
+ - test/potcar/dummy/Mg_GW/POTCAR
380
+ - test/potcar/dummy/Mg_pv/POTCAR
381
+ - test/potcar/dummy/Mg_pv_GW/POTCAR
382
+ - test/potcar/dummy/Mg_sv/POTCAR
383
+ - test/potcar/dummy/Mg_sv_GW/POTCAR
384
+ - test/potcar/dummy/Mn/POTCAR
385
+ - test/potcar/dummy/Mn_GW/POTCAR
386
+ - test/potcar/dummy/Mn_pv/POTCAR
387
+ - test/potcar/dummy/Mn_sv/POTCAR
388
+ - test/potcar/dummy/Mn_sv_GW/POTCAR
389
+ - test/potcar/dummy/Mo/POTCAR
390
+ - test/potcar/dummy/Mo_pv/POTCAR
391
+ - test/potcar/dummy/Mo_sv/POTCAR
392
+ - test/potcar/dummy/Mo_sv_GW/POTCAR
393
+ - test/potcar/dummy/N/POTCAR
394
+ - test/potcar/dummy/N_GW/POTCAR
395
+ - test/potcar/dummy/N_GW_new/POTCAR
396
+ - test/potcar/dummy/N_h/POTCAR
397
+ - test/potcar/dummy/N_s/POTCAR
398
+ - test/potcar/dummy/N_s_GW/POTCAR
399
+ - test/potcar/dummy/Na/POTCAR
400
+ - test/potcar/dummy/Na_pv/POTCAR
401
+ - test/potcar/dummy/Na_sv/POTCAR
402
+ - test/potcar/dummy/Na_sv_GW/POTCAR
403
+ - test/potcar/dummy/Nb_pv/POTCAR
404
+ - test/potcar/dummy/Nb_sv/POTCAR
405
+ - test/potcar/dummy/Nb_sv_GW/POTCAR
406
+ - test/potcar/dummy/Nd/POTCAR
407
+ - test/potcar/dummy/Nd_3/POTCAR
408
+ - test/potcar/dummy/Ne/POTCAR
409
+ - test/potcar/dummy/Ne_GW/POTCAR
410
+ - test/potcar/dummy/Ne_GW_soft/POTCAR
411
+ - test/potcar/dummy/Ni/POTCAR
412
+ - test/potcar/dummy/Ni_GW/POTCAR
413
+ - test/potcar/dummy/Ni_pv/POTCAR
414
+ - test/potcar/dummy/Ni_sv_GW/POTCAR
415
+ - test/potcar/dummy/Np/POTCAR
416
+ - test/potcar/dummy/Np_s/POTCAR
417
+ - test/potcar/dummy/O/POTCAR
418
+ - test/potcar/dummy/O_GW/POTCAR
419
+ - test/potcar/dummy/O_GW_new/POTCAR
420
+ - test/potcar/dummy/O_h/POTCAR
421
+ - test/potcar/dummy/O_s/POTCAR
422
+ - test/potcar/dummy/O_s_GW/POTCAR
423
+ - test/potcar/dummy/Os/POTCAR
424
+ - test/potcar/dummy/Os_pv/POTCAR
425
+ - test/potcar/dummy/Os_sv_GW/POTCAR
426
+ - test/potcar/dummy/P/POTCAR
427
+ - test/potcar/dummy/P_GW/POTCAR
428
+ - test/potcar/dummy/P_h/POTCAR
429
+ - test/potcar/dummy/Pa/POTCAR
430
+ - test/potcar/dummy/Pa_s/POTCAR
431
+ - test/potcar/dummy/Pb/POTCAR
432
+ - test/potcar/dummy/Pb_d/POTCAR
433
+ - test/potcar/dummy/Pb_d_GW/POTCAR
434
+ - test/potcar/dummy/Pd/POTCAR
435
+ - test/potcar/dummy/Pd_GW/POTCAR
436
+ - test/potcar/dummy/Pd_pv/POTCAR
437
+ - test/potcar/dummy/Pm/POTCAR
438
+ - test/potcar/dummy/Pm_3/POTCAR
439
+ - test/potcar/dummy/Po/POTCAR
440
+ - test/potcar/dummy/Po_d/POTCAR
441
+ - test/potcar/dummy/Pr/POTCAR
442
+ - test/potcar/dummy/Pr_3/POTCAR
443
+ - test/potcar/dummy/Pt/POTCAR
444
+ - test/potcar/dummy/Pt_GW/POTCAR
445
+ - test/potcar/dummy/Pt_pv/POTCAR
446
+ - test/potcar/dummy/Pt_pv_GW/POTCAR
447
+ - test/potcar/dummy/Pt_sv_GW/POTCAR
448
+ - test/potcar/dummy/Pu/POTCAR
449
+ - test/potcar/dummy/Pu_s/POTCAR
450
+ - test/potcar/dummy/README.UPDATES/POTCAR
451
+ - test/potcar/dummy/RELEASE_NOTE.txt/POTCAR
452
+ - test/potcar/dummy/Ra_sv/POTCAR
453
+ - test/potcar/dummy/Rb_pv/POTCAR
454
+ - test/potcar/dummy/Rb_sv/POTCAR
455
+ - test/potcar/dummy/Rb_sv_GW/POTCAR
456
+ - test/potcar/dummy/Re/POTCAR
457
+ - test/potcar/dummy/Re_pv/POTCAR
458
+ - test/potcar/dummy/Re_sv_GW/POTCAR
459
+ - test/potcar/dummy/Rh/POTCAR
460
+ - test/potcar/dummy/Rh_GW/POTCAR
461
+ - test/potcar/dummy/Rh_pv/POTCAR
462
+ - test/potcar/dummy/Rh_pv_GW/POTCAR
463
+ - test/potcar/dummy/Rh_sv_GW/POTCAR
464
+ - test/potcar/dummy/Rn/POTCAR
465
+ - test/potcar/dummy/Ru/POTCAR
466
+ - test/potcar/dummy/Ru_pv/POTCAR
467
+ - test/potcar/dummy/Ru_pv_GW/POTCAR
468
+ - test/potcar/dummy/Ru_sv/POTCAR
469
+ - test/potcar/dummy/Ru_sv_GW/POTCAR
470
+ - test/potcar/dummy/S/POTCAR
471
+ - test/potcar/dummy/S_GW/POTCAR
472
+ - test/potcar/dummy/S_h/POTCAR
473
+ - test/potcar/dummy/Sb/POTCAR
474
+ - test/potcar/dummy/Sb_GW/POTCAR
475
+ - test/potcar/dummy/Sb_d_GW/POTCAR
476
+ - test/potcar/dummy/Sc/POTCAR
477
+ - test/potcar/dummy/Sc_sv/POTCAR
478
+ - test/potcar/dummy/Sc_sv_GW/POTCAR
479
+ - test/potcar/dummy/Se/POTCAR
480
+ - test/potcar/dummy/Se_GW/POTCAR
481
+ - test/potcar/dummy/Si/POTCAR
482
+ - test/potcar/dummy/Si_GW/POTCAR
483
+ - test/potcar/dummy/Si_sv_GW/POTCAR
484
+ - test/potcar/dummy/Sm/POTCAR
485
+ - test/potcar/dummy/Sm_3/POTCAR
486
+ - test/potcar/dummy/Sn/POTCAR
487
+ - test/potcar/dummy/Sn_d/POTCAR
488
+ - test/potcar/dummy/Sn_d_GW/POTCAR
489
+ - test/potcar/dummy/Sr_sv/POTCAR
490
+ - test/potcar/dummy/Sr_sv_GW/POTCAR
491
+ - test/potcar/dummy/Ta/POTCAR
492
+ - test/potcar/dummy/Ta_pv/POTCAR
493
+ - test/potcar/dummy/Ta_sv_GW/POTCAR
494
+ - test/potcar/dummy/Tb/POTCAR
495
+ - test/potcar/dummy/Tb_3/POTCAR
496
+ - test/potcar/dummy/Tc/POTCAR
497
+ - test/potcar/dummy/Tc_pv/POTCAR
498
+ - test/potcar/dummy/Tc_sv/POTCAR
499
+ - test/potcar/dummy/Tc_sv_GW/POTCAR
500
+ - test/potcar/dummy/Te/POTCAR
501
+ - test/potcar/dummy/Te_GW/POTCAR
502
+ - test/potcar/dummy/Th/POTCAR
503
+ - test/potcar/dummy/Th_s/POTCAR
504
+ - test/potcar/dummy/Ti/POTCAR
505
+ - test/potcar/dummy/Ti_pv/POTCAR
506
+ - test/potcar/dummy/Ti_sv/POTCAR
507
+ - test/potcar/dummy/Ti_sv_GW/POTCAR
508
+ - test/potcar/dummy/Tl/POTCAR
509
+ - test/potcar/dummy/Tl_d/POTCAR
510
+ - test/potcar/dummy/Tm/POTCAR
511
+ - test/potcar/dummy/Tm_3/POTCAR
512
+ - test/potcar/dummy/U/POTCAR
513
+ - test/potcar/dummy/U_s/POTCAR
514
+ - test/potcar/dummy/V/POTCAR
515
+ - test/potcar/dummy/V_pv/POTCAR
516
+ - test/potcar/dummy/V_sv/POTCAR
517
+ - test/potcar/dummy/V_sv_GW/POTCAR
518
+ - test/potcar/dummy/W/POTCAR
519
+ - test/potcar/dummy/W_pv/POTCAR
520
+ - test/potcar/dummy/W_sv_GW/POTCAR
521
+ - test/potcar/dummy/Xe/POTCAR
522
+ - test/potcar/dummy/Xe_GW/POTCAR
523
+ - test/potcar/dummy/Y_sv/POTCAR
524
+ - test/potcar/dummy/Y_sv_GW/POTCAR
525
+ - test/potcar/dummy/Yb/POTCAR
526
+ - test/potcar/dummy/Yb_2/POTCAR
527
+ - test/potcar/dummy/Zn/POTCAR
528
+ - test/potcar/dummy/Zn_GW/POTCAR
529
+ - test/potcar/dummy/Zn_pv_GW/POTCAR
530
+ - test/potcar/dummy/Zn_sv_GW/POTCAR
531
+ - test/potcar/dummy/Zr_sv/POTCAR
532
+ - test/potcar/dummy/Zr_sv_GW/POTCAR
533
+ - test/potcar/dummy/data_base/POTCAR
534
+ - test/potcar/test.vasputils
214
535
  - test/repeatVasp/Iter2-Nsw2.00/INCAR
215
536
  - test/repeatVasp/Iter2-Nsw2.00/KPOINTS
216
537
  - test/repeatVasp/Iter2-Nsw2.00/POSCAR
@@ -221,9 +542,12 @@ files:
221
542
  - test/test_outcar.rb
222
543
  - test/test_poscar.rb
223
544
  - test/test_potcar.rb
545
+ - test/test_potcar_concatenater.rb
546
+ - test/test_setting.rb
224
547
  - test/test_vaspdir.rb
225
548
  - test/test_vaspgeometryoptimizer.rb
226
549
  - test/test_vaspkpointsfinder.rb
550
+ - test/test_vasputils.rb
227
551
  - test/vaspdir/finished/CONTCAR
228
552
  - test/vaspdir/finished/INCAR
229
553
  - test/vaspdir/finished/KPOINTS
@@ -331,7 +655,7 @@ required_ruby_version: !ruby/object:Gem::Requirement
331
655
  version: '0'
332
656
  segments:
333
657
  - 0
334
- hash: 104071969
658
+ hash: 674540015
335
659
  required_rubygems_version: !ruby/object:Gem::Requirement
336
660
  none: false
337
661
  requirements:
data/memo.txt DELETED
@@ -1,37 +0,0 @@
1
- #
2
-
3
- 0.0.10 release
4
- Delete Outcar.volume
5
- Delete Outcar.irreducible_kpoints
6
- Accelerate Outcar, using UNIX commands: grep, tail and head
7
- Modify bin/symposcar
8
- Add bin/rmvaspout
9
- Change name space for classes
10
-
11
- 0.0.9 release
12
- Add VaspDir.poscar
13
- Add bin/checkvasp
14
- Delete bin/lsvasp, bin/lsvaspdir, bin/lsvaspseries
15
-
16
- 0.0.8 release
17
- Modified bin/qsubvasp, add -g option
18
-
19
- 0.0.7 release
20
- Modified bin/qsubvasp
21
-
22
- 0.0.6 release
23
- bin/qsubvasp is added.
24
- lib/vaspdir is modified to raise ExecuteError when vasp failed.
25
-
26
- 0.0.5 release
27
- Modifiy error process in VaspDir.calculate.
28
- Add runvasp.
29
- Add qsubvasp.
30
-
31
- 0.0.4 release
32
- Modified to use Comana.
33
- bin/runvasp is added.
34
- VaspDir is modified.
35
- VaspGeomOpt is added.
36
-
37
- 0.0.3 release
/data/test/poscar/{POSCAR.00 → POSCAR.4-0} RENAMED
File without changes