vasputils 0.0.10 → 0.0.11

data/CHANGES

@@ -0,0 +1,48 @@
+= vasputils changelog
+
+== Master (for 0.0.12)
+
+== Version 0.0.11
+  Modify bin/qsubvasp
+  Add VaspUtils::generate_kmeshes
+  Add example/dot.vasputils
+  Add Setting class
+  Add Potcar::Concatenater
+  Add Incar.dump
+  Modify vasputils/poscar.rb to adjust vasp 5.2 style.
+
+== Version 0.0.10
+  Delete Outcar.volume
+  Delete Outcar.irreducible_kpoints
+  Accelerate Outcar, using UNIX commands: grep, tail, and head
+  Modify bin/symposcar
+  Add bin/rmvaspout
+  Change name space for classes
+
+== Version 0.0.9
+  Add VaspDir.poscar
+  Add bin/checkvasp
+  Delete bin/lsvasp, bin/lsvaspdir, bin/lsvaspseries
+
+== Version 0.0.8
+  Modified bin/qsubvasp, add -g option
+
+== Version 0.0.7
+  Modified bin/qsubvasp
+
+== Version 0.0.6
+  bin/qsubvasp is added
+  lib/vaspdir is modified to raise ExecuteError when vasp failed
+
+== Version 0.0.5
+  Modifiy error process in VaspDir.calculate
+  Add runvasp
+  Add qsubvasp
+
+== Version 0.0.4
+  Modified to use Comana
+  bin/runvasp is added
+  VaspDir is modified
+  VaspGeomOpt is added
+
+== Version 0.0.3

data/VERSION

@@ -1 +1 @@
-0.0.10
+0.0.11

data/bin/genincar

@@ -0,0 +1,39 @@
+#! /usr/bin/env ruby
+# coding: utf-8
+
+require "optparse"
+require "rubygems"
+gem "vasputils"
+require "vasputils.rb"
+
+
+# option analysis
+OPTIONS = {}
+op = OptionParser.new
+#op.on("-p POTCAR", "--potcar=POTCAR", "Element data from POTCAR. (vasp 5 sytle POTCAR only.)"){|v| OPTIONS[:potcar] = v}
+#op.on("-o", "--output-file", "Output to POTCAR file."){|v| OPTIONS[:potcar] = v}
+op.parse!(ARGV)
+
+#cell = VaspUtils::Potcar.load_file ARGV[0]
+#elements = cell.elements.uniq
+
+#elements = ARGV
+
+encut = ARGV[0].to_i
+if encut == 0
+  puts "ENCUT must be indicated as an argument."
+  exit
+end
+
+setting = VaspUtils::Setting.new
+items = setting["incar_default"]
+#potcar = VaspUtils::Potcar.parse["ENMAX"] * 1.3
+#items["ENCUT"] = VaspUtils::Potcar.parse["ENMAX"] * 1.3
+items["ENCUT"] = encut
+
+VaspUtils::Incar.dump(items, STDOUT)
+#  setting['potcar_dir'],
+#  setting['element_potcar']
+#)
+#vpc.dump(elements, STDOUT)
+

data/bin/genkpoints

@@ -0,0 +1,45 @@
+#! /usr/bin/env ruby
+# coding: utf-8
+
+require "optparse"
+require "rubygems"
+gem "vasputils"
+require "vasputils.rb"
+
+
+## option analysis
+#OPTIONS = {}
+#op = OptionParser.new
+##op.on("-p POTCAR", "--potcar=POTCAR", "Element data from POTCAR. (vasp 5 sytle POTCAR only.)"){|v| OPTIONS[:potcar] = v}
+##op.on("-o", "--output-file", "Output to POTCAR file."){|v| OPTIONS[:potcar] = v}
+#op.parse!(ARGV)
+
+unless ARGV.size == 4
+  puts "USAGE: genkpoints style kx ky kz"
+  puts "  where style is m or g, indicating Monkhorst or GammaCenter, respectively."
+  puts "  kx, ky, kz indicate mesh points for each direction."
+  exit
+end
+
+data = {}
+if ARGV[0] =~ /^m/i
+  data[:type] = :monkhorst
+elsif ARGV[0] =~ /^g/i
+  data[:type] = :gamma_center
+else
+  puts "Unknown type. Exit."
+  exit
+end
+
+data[:mesh] = ARGV[1..3].map do |i|
+  unless i.to_i 
+    puts "Mesh divisions must be larger than 0. Exit"
+    exit
+  end
+  i.to_i
+end
+
+data[:shift] = [0.0, 0.0, 0.0]
+
+VaspUtils::Kpoints.dump(data, STDOUT)
+

data/bin/genpotcar

@@ -0,0 +1,27 @@
+#! /usr/bin/env ruby
+# coding: utf-8
+
+require "optparse"
+require "rubygems"
+gem "vasputils"
+require "vasputils.rb"
+
+# option analysis
+OPTIONS = {}
+op = OptionParser.new
+#op.on("-p POSCAR", "--poscar=POSCAR", "Element data from POSCAR. (vasp 5 sytle POSCAR only.)"){|v| OPTIONS[:poscar] = v}
+#op.on("-o", "--output-file", "Output to POTCAR file."){|v| OPTIONS[:poscar] = v}
+op.parse!(ARGV)
+
+#cell = VaspUtils::Poscar.load_file ARGV[0]
+#elements = cell.elements.uniq
+
+elements = ARGV
+
+setting = VaspUtils::Setting.new
+
+vpc = VaspUtils::Potcar::Concatenater.new(
+  setting['potcar_dir'],
+  setting['element_potcar']
+)
+vpc.dump(elements, STDOUT)

data/bin/genvaspdir

@@ -0,0 +1,17 @@
+#! /usr/bin/env ruby
+# coding: utf-8
+
+require "optparse"
+
+## option analysis
+OPTIONS = {}
+op = OptionParser.new
+op.on("-w length", "--wavelength=value", "Indicate wavelength considered."){|v| OPTIONS[:wavelength] = v}
+op.parse!(ARGV)
+
+#wavelength をもってくる。
+
+格子定数の一番短いのを基準にする。
+
+
+

data/bin/qsubvasp

@@ -13,7 +13,7 @@
 #     Default value is 1.
 #
 #   calc_dir is a vasp directory as usual,
-#   when with -g option, VaspGeomOpt directory.
+#   when with -g option, VaspGeometryOptimizer directory.
 
 #require "optparse"
 require "pp"
@@ -59,10 +59,10 @@ def condition_check(opts)
   end
   if opts["geomopt"]
     begin
-      conds["target"] = VaspGeomOpt.new(File.expand_path(ARGV[0]))
+      conds["target"] = VaspUtils::VaspGeometryOptimizer.new(File.expand_path(ARGV[0]))
       conds["command"] = "runvasp -g"
     rescue VaspUtils::VaspGeometryOptimizer::NoVaspDirError
-      puts "Seem not to be a directory for VaspGeomOpt #{ARGV}"
+      puts "Seem not to be a directory for VaspGeometryOptimizer #{ARGV}"
       exit
     end
   else

data/bin/runvasp

@@ -26,9 +26,9 @@ end
 
 if opts[:geom]
   begin
-    calc_dir = VaspUtils::VaspGeomOpt.new(dir)
+    calc_dir = VaspUtils::VaspGeometryOptimizer.new(dir)
   rescue VaspUtils::VaspGeometryOptimizer::NoVaspDirError
-    puts "Not suitable for VaspGeomOpt: #{dir}"
+    puts "Not suitable for VaspGeometryOptimizer: #{dir}"
     exit
   end
 elsif opts[:cond]

data/example/dot.vasputils

@@ -0,0 +1,331 @@
+--- # vim: syntax=yaml
+
+incar_default:
+  SYSTEM:  "generated by VaspUtils::Incar"
+  PREC:    "High"
+  IBRION:  "2"
+  NSW:     "100"
+  ISIF:    "2"
+  ENCUT:   "400"
+  NELM:    "60"
+  NELMIN:  "2"
+  EDIFF:   "1.0e-05"
+  EDIFFG:  "-0.02"
+  VOSKOWN: "1"
+  NBLOCK:  "1"
+  ISPIN:   "1"
+  INIWAV:  "1"
+  ISTART:  "1"
+  ICHARG:  "1"
+  LWAVE:   ".TRUE."
+  LCHARG:  ".TRUE."
+  ISMEAR:  "0"
+  SIGMA:   "0.1"
+  IALGO:   "38"
+  LREAL:   "Auto"
+
+potcar_dir: /usr/local/calc/potcar/potpaw_PBE.52
+element_potcar:
+  Ac:      Ac          # 11.0000000000000
+  Ag:      Ag_pv       # 17.0000000000000
+ #Al:      Al          #  3.00000000000000
+ #Al:      Al_GW       #  3.00000000000000
+  Al:      Al_sv_GW    # 11.0000000000000
+  Am:      Am          # 17.0000000000000
+ #Ar:      Ar          #  8.00000000000000
+  Ar:      Ar_GW       #  8.00000000000000
+ #As:      As          #  5.00000000000000
+ #As:      As_GW       #  5.00000000000000
+  As:      As_d        # 15.0000000000000
+ #At:      At          #  7.00000000000000
+  At:      At_d        # 17.0000000000000
+ #Au:      Au          # 11.0000000000000
+ #Au:      Au_GW       # 11.0000000000000
+  Au:      Au_pv_GW    # 17.0000000000000
+  B :      B           #  3.00000000000000
+ #B :      B_GW        #  3.00000000000000
+ #B :      B_h         #  3.00000000000000
+ #B :      B_s         #  3.00000000000000
+  Ba:      Ba_sv       # 10.0000000000000
+ #Ba:      Ba_sv_GW    # 10.0000000000000
+ #Be:      Be          #  2.00000000000000
+ #Be:      Be_GW       #  2.00000000000000
+ #Be:      Be_sv       #  4.00000000000000
+ #Be:      Be_sv_GW    #  4.00000000000000
+ #Bi:      Bi          #  5.00000000000000
+ #Bi:      Bi_GW       #  5.00000000000000
+  Bi:      Bi_d        # 15.0000000000000
+ #Bi:      Bi_d_GW     # 15.0000000000000
+  Br:      Br          #  7.00000000000000
+ #Br:      Br_GW       #  7.00000000000000
+  C :      C           #  4.00000000000000
+ #C :      C_GW        #  4.00000000000000
+ #C :      C_GW_new    #  4.00000000000000
+ #C :      C_h         #  4.00000000000000
+ #C :      C_s         #  4.00000000000000
+ #Ca:      Ca_pv       #  8.00000000000000
+  Ca:      Ca_sv       # 10.0000000000000
+ #Ca:      Ca_sv_GW    # 10.0000000000000
+ #Cd:      Cd          # 12.0000000000000
+ #Cd:      Cd_GW       # 12.0000000000000
+ #Cd:      Cd_pv_GW    # 18.0000000000000
+  Cd:      Cd_sv_GW    # 20.0000000000000
+  Ce:      Ce          # 12.0000000000000
+ #Ce:      Ce_3        # 11.0000000000000
+ #Ce:      Ce_GW       # 12.0000000000000
+ #Ce:      Ce_h        # 12.0000000000000
+  Cl:      Cl          #  7.00000000000000
+ #Cl:      Cl_GW       #  7.00000000000000
+ #Cl:      Cl_h        #  7.00000000000000
+  Cm:      Cm          # 18.0000000000000
+ #Co:      Co          #  9.00000000000000
+ #Co:      Co_GW       #  9.00000000000000
+ #Co:      Co_pv       # 15.0000000000000
+  Co:      Co_sv       # 17.0000000000000
+ #Co:      Co_sv_GW    # 17.0000000000000
+ #Cr:      Cr          #  6.00000000000000
+ #Cr:      Cr_pv       # 12.0000000000000
+  Cr:      Cr_sv       # 14.0000000000000
+ #Cr:      Cr_sv_GW    # 14.0000000000000
+  Cs:      Cs_sv       #  9.00000000000000
+ #Cs:      Cs_sv_GW    #  9.00000000000000
+ #Cu:      Cu          # 11.0000000000000
+ #Cu:      Cu_GW       # 11.0000000000000
+  Cu:      Cu_pv       # 17.0000000000000
+ #Cu:      Cu_pv_GW    # 17.0000000000000
+  Dy:      Dy          # 20.0000000000000
+ #Dy:      Dy_3        #  9.00000000000000
+  Er:      Er          # 22.0000000000000
+ #Er:      Er_2        #  8.00000000000000
+ #Er:      Er_3        #  9.00000000000000
+  Eu:      Eu          # 17.0000000000000
+ #Eu:      Eu_2        #  8.00000000000000
+ #Eu:      Eu_3        #  9.00000000000000
+  F :      F           #  7.00000000000000
+ #F :      F_GW        #  7.00000000000000
+ #F :      F_GW_new    #  7.00000000000000
+ #F :      F_h         #  7.00000000000000
+ #F :      F_s         #  7.00000000000000
+ #Fe:      Fe          #  8.00000000000000
+ #Fe:      Fe_GW       #  8.00000000000000
+ #Fe:      Fe_pv       # 14.0000000000000
+  Fe:      Fe_sv       # 16.0000000000000
+ #Fe:      Fe_sv_GW    # 16.0000000000000
+  Fr:      Fr_sv       #  9.00000000000000
+ #Ga:      Ga          #  3.00000000000000
+ #Ga:      Ga_GW       #  3.00000000000000
+ #Ga:      Ga_d        # 13.0000000000000
+ #Ga:      Ga_d_GW     # 13.0000000000000
+ #Ga:      Ga_h        # 13.0000000000000
+ #Ga:      Ga_pv_GW    # 19.0000000000000
+  Ga:      Ga_sv_GW    # 21.0000000000000
+  Gd:      Gd          # 18.0000000000000
+ #Gd:      Gd_3        #  9.00000000000000
+ #Ge:      Ge          #  4.00000000000000
+ #Ge:      Ge_GW       #  4.00000000000000
+ #Ge:      Ge_d        # 14.0000000000000
+ #Ge:      Ge_d_GW     # 14.0000000000000
+ #Ge:      Ge_h        # 14.0000000000000
+  Ge:      Ge_sv_GW    # 22.0000000000000
+ #H :     H.5          #  0.500000000000000
+ #H :     H.25         #  0.250000000000000
+ #H :     H.33         #  0.330000000000000
+ #H :     H.42         #  0.420000000000000
+ #H :     H.58         #  0.580000000000000
+ #H :     H.66         #  0.660000000000000
+ #H :     H.75         #  0.750000000000000
+  H :      H           #  1.00000000000000
+ #H :      H1.5        #  1.50000000000000
+ #H :      H1.25       #  1.25000000000000
+ #H :      H1.33       #  1.33000000000000
+ #H :      H1.66       #  1.66000000000000
+ #H :      H1.75       #  1.75000000000000
+ #H :      H_AE        #  1.0000000000000000
+ #H :      H_GW        #  1.00000000000000
+ #H :      H_h         #  1.00000000000000
+ #H :      H_h_GW      #  1.00000000000000
+ #H :      H_s         #  1.00000000000000
+  He:      He          #  2.00000000000000
+ #He:      He_GW       #  2.00000000000000
+ #Hf:      Hf          #  4.00000000000000
+ #Hf:      Hf_pv       # 10.0000000000000
+  Hf:      Hf_sv       # 12.0000000000000
+ #Hf:      Hf_sv_GW    # 12.0000000000000
+  Hg:      Hg          # 12.0000000000000
+  Ho:      Ho          # 21.0000000000000
+ #Ho:      Ho_3        #  9.00000000000000
+  I :      I           #  7.00000000000000
+ #I :      I_GW        #  7.00000000000000
+ #In:      In          #  3.00000000000000
+  In:      In_d        # 13.0000000000000
+ #In:      In_d_GW     # 13.0000000000000
+ #Ir:      Ir          #  9.00000000000000
+  Ir:      Ir_sv_GW    # 17.0000000000000
+ #K :      K_pv        #  7.00000000000000
+  K :      K_sv        #  9.00000000000000
+ #K :      K_sv_GW     #  9.00000000000000
+  Kr:      Kr          #  8.00000000000000
+ #Kr:      Kr_GW       #  8.00000000000000
+  La:      La          # 11.0000000000000
+ #La:      La_s        #  9.00000000000000
+ #Li:      Li          #  1.00000000000000
+ #Li:      Li_AE_GW    #  3.00000000000000
+ #Li:      Li_GW       #  1.00000000000000
+  Li:      Li_sv       #  3.00000000000000
+ #Li:      Li_sv_GW    #  3.00000000000000
+  Lu:      Lu          # 25.0000000000000
+ #Lu:      Lu_3        #  9.00000000000000
+ #Mg:      Mg          #  2.00000000000000
+ #Mg:      Mg_GW       #  2.00000000000000
+ #Mg:      Mg_pv       #  8.00000000000000
+ #Mg:      Mg_pv_GW    #  8.00000000000000
+  Mg:      Mg_sv       # 10.0000000000000
+ #Mg:      Mg_sv_GW    # 10.0000000000000
+ #Mn:      Mn          #  7.00000000000000
+ #Mn:      Mn_GW       #  7.00000000000000
+ #Mn:      Mn_pv       # 13.0000000000000
+  Mn:      Mn_sv       # 15.0000000000000
+ #Mn:      Mn_sv_GW    # 15.0000000000000
+ #Mo:      Mo          #  6.00000000000000
+ #Mo:      Mo_pv       # 12.0000000000000
+  Mo:      Mo_sv       # 14.0000000000000
+ #Mo:      Mo_sv_GW    # 14.0000000000000
+  N :      N           #  5.00000000000000
+ #N :      N_GW        #  5.00000000000000
+ #N :      N_GW_new    #  5.00000000000000
+ #N :      N_h         #  5.00000000000000
+ #N :      N_s         #  5.00000000000000
+ #N :      N_s_GW      #  5.00000000000000
+ #Na:      Na          #  1.00000000000000
+ #Na:      Na_pv       #  7.00000000000000
+  Na:      Na_sv       #  9.00000000000000
+ #Na:      Na_sv_GW    #  9.00000000000000
+ #Nb:      Nb_pv       # 11.0000000000000
+  Nb:      Nb_sv       # 13.0000000000000
+ #Nb:      Nb_sv_GW    # 13.0000000000000
+  Nd:      Nd          # 14.0000000000000
+ #Nd:      Nd_3        # 11.0000000000000
+  Ne:      Ne          #  8.00000000000000
+ #Ne:      Ne_GW       #  8.00000000000000
+ #Ne:      Ne_GW_soft  #  8.00000000000000
+ #Ni:      Ni          # 10.0000000000000
+ #Ni:      Ni_GW       # 10.0000000000000
+ #Ni:      Ni_pv       # 16.0000000000000
+  Ni:      Ni_sv_GW    # 18.0000000000000
+  Np:      Np          # 15.0000000000000
+ #Np:      Np_s        # 15.0000000000000
+  O :      O           #  6.00000000000000
+ #O :      O_GW        #  6.00000000000000
+ #O :      O_GW_new    #  6.00000000000000
+ #O :      O_h         #  6.00000000000000
+ #O :      O_s         #  6.00000000000000
+ #O :      O_s_GW      #  6.00000000000000
+ #Os:      Os          #  8.00000000000000
+ #Os:      Os_pv       # 14.0000000000000
+  Os:      Os_sv_GW    # 16.0000000000000
+  P :      P           #  5.00000000000000
+ #P :      P_GW        #  5.00000000000000
+ #P :      P_h         #  5.00000000000000
+  Pa:      Pa          # 13.0000000000000
+ #Pa:      Pa_s        # 11.0000000000000
+ #Pb:      Pb          #  4.00000000000000
+  Pb:      Pb_d        # 14.0000000000000
+ #Pb:      Pb_d_GW     # 14.0000000000000
+ #Pd:      Pd          # 10.0000000000000
+ #Pd:      Pd_GW       # 10.0000000000000
+  Pd:      Pd_pv       # 16.0000000000000
+  Pm:      Pm          # 15.0000000000000
+ #Pm:      Pm_3        # 11.0000000000000
+ #Po:      Po          #  6.00000000000000
+  Po:      Po_d        # 16.0000000000000
+  Pr:      Pr          # 13.0000000000000
+ #Pr:      Pr_3        # 11.0000000000000
+ #Pt:      Pt          # 10.0000000000000
+ #Pt:      Pt_GW       # 10.0000000000000
+ #Pt:      Pt_pv       # 16.0000000000000
+ #Pt:      Pt_pv_GW    # 16.0000000000000
+  Pt:      Pt_sv_GW    # 18.0000000000000
+  Pu:      Pu          # 16.0000000000000
+ #Pu:      Pu_s        # 16.0000000000000
+  Ra:      Ra_sv       # 10.0000000000000
+ #Rb:      Rb_pv       #  7.00000000000000
+  Rb:      Rb_sv       #  9.00000000000000
+ #Rb:      Rb_sv_GW    #  9.00000000000000
+ #Re:      Re          #  7.00000000000000
+ #Re:      Re_pv       # 13.0000000000000
+  Re:      Re_sv_GW    # 15.0000000000000
+ #Rh:      Rh          #  9.00000000000000
+ #Rh:      Rh_GW       #  9.00000000000000
+ #Rh:      Rh_pv       # 15.0000000000000
+ #Rh:      Rh_pv_GW    # 15.0000000000000
+  Rh:      Rh_sv_GW    # 17.0000000000000
+  Rn:      Rn          #  8.00000000000000
+ #Ru:      Ru          #  8.00000000000000
+ #Ru:      Ru_pv       # 14.0000000000000
+ #Ru:      Ru_pv_GW    # 14.0000000000000
+  Ru:      Ru_sv       # 16.0000000000000
+ #Ru:      Ru_sv_GW    # 16.0000000000000
+  S :      S           #  6.00000000000000
+ #S :      S_GW        #  6.00000000000000
+ #S :      S_h         #  6.00000000000000
+ #Sb:      Sb          #  5.00000000000000
+ #Sb:      Sb_GW       #  5.00000000000000
+  Sb:      Sb_d_GW     # 15.0000000000000
+ #Sc:      Sc          #  3.00000000000000
+  Sc:      Sc_sv       # 11.0000000000000
+ #Sc:      Sc_sv_GW    # 11.0000000000000
+  Se:      Se          #  6.00000000000000
+ #Se:      Se_GW       #  6.00000000000000
+ #Si:      Si          #  4.00000000000000
+ #Si:      Si_GW       #  4.00000000000000
+  Si:      Si_sv_GW    # 12.0000000000000
+  Sm:      Sm          # 16.0000000000000
+ #Sm:      Sm_3        # 11.0000000000000
+ #Sn:      Sn          #  4.00000000000000
+  Sn:      Sn_d        # 14.0000000000000
+ #Sn:      Sn_d_GW     # 14.0000000000000
+  Sr:      Sr_sv       # 10.0000000000000
+ #Sr:      Sr_sv_GW    # 10.0000000000000
+ #Ta:      Ta          #  5.00000000000000
+ #Ta:      Ta_pv       # 11.0000000000000
+  Ta:      Ta_sv_GW    # 13.0000000000000
+  Tb:      Tb          # 19.0000000000000
+ #Tb:      Tb_3        #  9.00000000000000
+ #Tc:      Tc          #  7.00000000000000
+ #Tc:      Tc_pv       # 13.0000000000000
+  Tc:      Tc_sv       # 15.0000000000000
+ #Tc:      Tc_sv_GW    # 15.0000000000000
+  Te:      Te          #  6.00000000000000
+ #Te:      Te_GW       #  6.00000000000000
+  Th:      Th          # 12.0000000000000
+ #Th:      Th_s        # 10.0000000000000
+ #Ti:      Ti          #  4.00000000000000
+ #Ti:      Ti_pv       # 10.0000000000000
+  Ti:      Ti_sv       # 12.0000000000000
+ #Ti:      Ti_sv_GW    # 12.0000000000000
+ #Tl:      Tl          #  3.00000000000000
+  Tl:      Tl_d        # 13.0000000000000
+  Tm:      Tm          # 23.0000000000000
+ #Tm:      Tm_3        #  9.00000000000000
+  U :      U           # 14.0000000000000
+ #U :      U_s         # 14.0000000000000
+ #V :      V           #  5.00000000000000
+ #V :      V_pv        # 11.0000000000000
+  V :      V_sv        # 13.0000000000000
+ #V :      V_sv_GW     # 13.0000000000000
+ #W :      W           #  6.00000000000000
+ #W :      W_pv        # 12.0000000000000
+  W :      W_sv_GW     # 14.0000000000000
+  Xe:      Xe          #  8.00000000000000
+ #Xe:      Xe_GW       #  8.00000000000000
+  Y :      Y_sv        # 11.0000000000000
+ #Y :      Y_sv_GW     # 11.0000000000000
+  Yb:      Yb          # 24.0000000000000
+ #Yb:      Yb_2        #  8.00000000000000
+ #Zn:      Zn          # 12.0000000000000
+ #Zn:      Zn_GW       # 12.0000000000000
+ #Zn:      Zn_pv_GW    # 18.0000000000000
+  Zn:      Zn_sv_GW    # 20.0000000000000
+  Zr:      Zr_sv       # 12.0000000000000
+ #Zr:      Zr_sv_GW    # 12.0000000000000
+

data/lib/vasputils/incar.rb

@@ -47,11 +47,19 @@ module VaspUtils::Incar
     return self.parse(io)
   end
 
-  ## 与えられたデータ対(ハッシュ)を io に書き出す。
-  ## io が nil の場合は INCAR 形式文字列を返す。
-  ## (改行文字を埋め込んでおり、配列化していない)
-  #def dump(pairs, io = nil)
-  #end
+  # 与えられたデータ対(ハッシュ)を io に書き出す。
+  # io が nil の場合は INCAR 形式文字列を返す。
+  # (改行文字を埋め込んでおり、配列化していない)
+  def self.dump(pairs, io = nil)
+    result = pairs.map { |key, val|
+      "#{key} = #{val}"
+    }.join("\n")
 
+    if io # is defined
+      io.print result
+    else
+      return result
+    end
+  end
 end
 

data/lib/vasputils/kpoints.rb

@@ -4,6 +4,8 @@
 require "vasputils.rb"
 
 # Module dearing with KPOINTS.
+# This can deal with only Automatic mesh style of KPOINTS,
+# i.e., this cannot deal with other various styles of KPOINTS.
 module VaspUtils::Kpoints
   def self.parse(io)
     results = {}