vasputils 0.0.10 → 0.0.11

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 (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