vasputils 0.1.6 → 0.1.7

checksums.yaml

@@ -1,7 +1,7 @@
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-  data.tar.gz: f2577c5abbfa368599ac2053a0c22f924800f346
+  metadata.gz: 339d8dabfe2de8080b94c9ad01d611e463cae0c5
+  data.tar.gz: 7bc653b965f9c83dcd2feb01c24c4a0655a74873
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+  data.tar.gz: becf62c3e7eae752b35d0d32f7a67de3040a4256b075a25ae50cb1b134a174ac849ce5feba82eb9bc493eedaf88ac75655ba2d4e887744b822ba86b9fea14d14

data/CHANGES

@@ -1,29 +1,45 @@
 = vasputils changelog
 
-== Master (for 0.1.7)
+<!-- Master -->
+
+== Version 0.1.7 [2016-07-12] released
+
+* Explicit requirement of "spglib"
+* Delete meaningless code
+* Delete 'poscar povray'
+* Add 'poscar png4in1' (need povray)
+* Remove mobable_flag from Poscar.load_cell
+* Add 'poscar show' command
+* Add 'vaspdir nelect' command
 
 == Version 0.1.6 [2016-05-11] released
+
 * Bugfix of VasprunXml::elements; deleting space after 1 char element
 
 == Version 0.1.5 [2016-05-11] released
+
 * Add VasprunXml::calculation_basis
 * Add VasprunXml::elements
 * Add VasprunXml::calculation_cells
 
 == Version 0.1.4 [2016-05-09] released
+
 * Refactoring of unused variables
 * Add VasprunXml::calculation_energies
 
 == Version 0.1.3 [2016-04-20] released
+
 * Add 'incar generate --overwrite'
 * Bugfix 'vaspdir qsub'
 * Bugfix 'vaspdir show --dirs-with-matches'
 * Use vasputils.gemspec instead of Gemfile
 
 == Version 0.1.2 [2016-03-11] released
+
 * bugfix for 'vasprunxml pdos --sum' 
 
 == Version 0.1.1 [2016-03-11] released
+
 * Add command
     * bin/vasprunxml
     * bin/incar
@@ -42,6 +58,7 @@
 * Remove bin/symposcar
 
 == Version 0.1.0 not released
+
 * Small revision of output of 'showvaspdir' to show zero at the tail of toten.
 * LAST_UPDATE in 'showvaspdir -a' is changed to be "time ago".
 * Small revision of output of 'symposcar' to include 'operation_id'
@@ -65,6 +82,7 @@
 * Add element order to Poscar.dump
 
 == Version 0.0.12 [2014-08-30] released
+
 * Update bin/symposcar .
 * Add options to bin/checkvasp and modified output format.
 * Rename VaspGeomOpt to VaspGeometryOptimizer
@@ -85,6 +103,7 @@
 * Update dependency on other gems.
 
 == Version 0.0.11
+
 * Modify bin/qsubvasp
 * Add VaspUtils::generate_kmeshes
 * Add example/dot.vasputils
@@ -96,6 +115,7 @@
 * Add bin/nextvasp
 
 == Version 0.0.10
+
 * Delete Outcar.volume
 * Delete Outcar.irreducible_kpoints
 * Accelerate Outcar, using UNIX commands: grep, tail, and head
@@ -104,28 +124,33 @@
 * 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 qsubvasp
 
 == Version 0.0.4
+
 * Modified to use Comana
 * bin/runvasp is added
 * VaspDir is modified
 * VaspGeomOpt is added
 
-== Version 0.0.3

data/Gemfile

@@ -14,10 +14,10 @@ group :development do
   gem "simplecov", "~> 0.11"
   gem "thor", "~> 0.19"
   gem "gnuplot", "~> 2.6"
-  gem "mageo", "~> 0.0"
+  gem "mageo", "~> 0.1"
   gem "malge", "~> 0.0"
   gem "maset", "~> 0.0"
   gem "comana", "~> 0.1"
   gem "builtinextension", "~> 0.1.4"
-  gem "crystalcell", "~> 0.0"
+  gem "crystalcell", "~> 0.1"
 end

data/VERSION

@@ -1 +1 @@
-0.1.6
+0.1.7

data/bin/poscar

@@ -93,37 +93,45 @@ class PoscarCommand < Thor
     new_poscar.dump($stdout)
   end
 
-  # POSCAR から得られる情報から、povray objects を生み出す povray 形式ファイルを生成。
-  # 描画は行わない。外部でシェルスクリプトなどで実行すべき。
+  ## POSCAR から得られる情報から、povray objects を生み出す povray 形式ファイルを生成。
+  ## 描画は行わない。外部でシェルスクリプトなどで実行すべき。
+  ##
+  ##USAGE:
+  ## poscar2pov.rb POSCAR -e 'Li,O'
+  ##   POTCAR なしでも元素指定可能。POTCAR より優先。
+  ##   なお、POTCAR も -e 指定もない、すなわち元素が分からない状態ではプログラムは実行されない。
+  ##
+  ## poscar2pov.rb POSCAR -b "Li,Ge,0.0,1.0,Ge,Ge,2.0,3.0"
+  ##   以下の2つの条件の和集合となる連結の描画情報を示す POSCAR.bonds.inc を生成。
+  ##   - Li-Ge間で距離 0.0〜1.0
+  ##   - Ge-Ge間で距離 2.0〜3.0
+  #desc "povray", "generate povray objects."
+  #option :tolerance, desc: 'Tolerance for periodic shown atom.' #  '-t tolerance'
+  #option :bonds, desc: 'Generate bonds matching conditions.',
+  #  long_desc: 'E.g., -b "Li,Ge,0.0,1.0" indicateing two conditions'
+  #  #'-b conditions',
+  #def povray(* args)
+  #  poscar = args[0] || 'POSCAR'
+  #  tolerance = options[:tolerance].to_f || 0.0
   #
-  #USAGE:
-  # poscar2pov.rb POSCAR -e 'Li,O'
-  #   POTCAR なしでも元素指定可能。POTCAR より優先。
-  #   なお、POTCAR も -e 指定もない、すなわち元素が分からない状態ではプログラムは実行されない。
-  #
-  # poscar2pov.rb POSCAR -b "Li,Ge,0.0,1.0,Ge,Ge,2.0,3.0"
-  #   以下の2つの条件の和集合となる連結の描画情報を示す POSCAR.bonds.inc を生成。
-  #   - Li-Ge間で距離 0.0〜1.0
-  #   - Ge-Ge間で距離 2.0〜3.0
-  desc "povray", "generate povray objects."
-  option :tolerance, desc: 'Tolerance for periodic shown atom.' #  '-t tolerance'
-  option :bonds, desc: 'Generate bonds matching conditions.',
-    long_desc: 'E.g., -b "Li,Ge,0.0,1.0" indicateing two conditions'
-    #'-b conditions',
-  def povray(* args)
-    poscar = args[0] || 'POSCAR'
-    tolerance = options[:tolerance].to_f || 0.0
-
-    cell = VaspUtils::Poscar.load_file(poscar).to_cell(CrystalCell::Povray::Cell)
-    puts cell.atoms_to_povs(tolerance).join
-    puts cell.lattice_to_povs.join
-    if options[:bonds]
-      elem0, elem1, min, max = (options[:bonds].split(','))
-      puts cell.bonds_to_povs(elem0, elem1, min.to_f, max.to_f).join
-    end
+  #  cell = VaspUtils::Poscar.load_file(poscar).to_cell(CrystalCell::Povray::Cell)
+  #  puts cell.atoms_to_povs(tolerance).join
+  #  puts cell.lattice_to_povs.join
+  #  if options[:bonds]
+  #    elem0, elem1, min, max = (options[:bonds].split(','))
+  #    puts cell.bonds_to_povs(elem0, elem1, min.to_f, max.to_f).join
+  #  end
+  #end
+
+  desc 'png4in1 POSCAR_file', 'Generate a PNG file from 4 view points.'
+  def png4in1(*args)
+    poscar_name = args.shift
+    cell = VaspUtils::Poscar.load_file(poscar_name).to_cell
+    povray = CrystalCell::Povray.new(cell: cell)
+    povray.set_axes([-1.0, -1.0, 0.0])
+    povray.shoot_4in1(poscar_name)
   end
 
-  # 
   desc 'snapgeomopt [options]', 'Generate POSCARS of each ionic steps'
   option :xdatcar, desc: "Use XDATCAR in spite of vasprun.xml"
   long_desc "Note that XDATCAR doesn't preserve cell change."
@@ -138,7 +146,7 @@ class PoscarCommand < Thor
       xml = VaspUtils::VasprunXml.load_file("./vasprun.xml")
       bases =  xml.bases
       positions_list = xml.positions_list
-      elements = xml.elements
+      elements = xml.elements.uniq
       nums_elements = xml.nums_elements
     end
 

data/bin/potcar

@@ -27,6 +27,20 @@ class PotcarCommand < Thor
     )
     vpc.dump(elements, STDOUT)
   end
+
+  desc 'show', 'show infomation of POTCAR'
+  option :potcar, desc: 'indicate POTCAR file', default: 'POTCAR'
+  def show
+    potcar = VaspUtils::Potcar.load_file(options[:potcar])
+    printf("%7s %7s %4s\n", "element", "ENMAX", "ZVAL")
+    potcar.elements.size.times do |i|
+      printf("%7s %7.3f %4.1f\n", 
+             potcar.elements[i],
+             potcar.enmaxes[i],
+             potcar.zvals[i]
+            )
+    end
+  end
 end
 
 PotcarCommand.start(ARGV)

data/bin/vaspdir

@@ -172,7 +172,7 @@ class VaspdirCommand < Thor
   end
 
   desc 'qsub [options] [dirs]', "Submit queue to grid engine. Empty 'dirs' in argument indicates current directory.' "
-  option :q_name, desc: "Queue name for '#$ -q'"
+  option :q_name, desc: "Queue name for '#$ -q', E.g. 'Pd.q'"
   option :pe_name, desc: "Parallel environment name for '#$ -pe'"
   option :ppn, desc: "Process per node, 2nd argument for'#$ -pe'"
   option :ld_library_path, desc: "Environmental variable 'LD_LIBRARY_PATH'"
@@ -183,6 +183,8 @@ class VaspdirCommand < Thor
   def qsub(* args)
     new_options = Marshal.load(Marshal.dump(options))
     new_options[:command] = "#{__FILE__} execute"
+    #pp args, new_options
+    #exit
     VaspUtils::VaspDir.qsub(args, new_options)
   end
 
@@ -219,6 +221,20 @@ class VaspdirCommand < Thor
       vd.reset_initialize
     end
   end
+
+  desc 'nelect', 'count NELECT value from POSCR and POTCAR'
+  def nelect
+    poscar = VaspUtils::Poscar.load_file('POSCAR')
+    potcar = VaspUtils::Potcar.load_file('POTCAR')
+    #pp poscar.elements
+    #pp potcar.elements
+    sum = 0
+    poscar.nums_elements.size.times do |i|
+      sum += poscar.nums_elements[i] * (potcar.zvals[i].to_i)
+    end
+    puts sum
+
+  end
 end
 
 VaspdirCommand.start(ARGV)

data/lib/vasputils.rb

@@ -24,3 +24,13 @@ require "vasputils/vaspgeometryoptimizer.rb"
 require "vasputils/vasprunxml.rb"
 require "vasputils/vaspebmdir.rb"
 require "vasputils/xdatcar.rb"
+
+begin
+  require "getspg.so"
+rescue LoadError
+  puts "VaspUtils requires 'getspg.so', but not found."
+  puts "Insall spglib and put getspg.so into a directory in environment variable RUBYLIB."
+  puts "You may get it from 'https://sourceforge.net/projects/spglib'."
+  puts "Exit."
+  exit
+end

data/lib/vasputils/poscar.rb

@@ -5,7 +5,7 @@ require "rubygems"
 require "crystalcell"
 
 # Class to manage POSCAR format of VASP.
-# 
+#
 # parse と dump のどちらかだけでなく、両方を統括して扱うクラス。
 class VaspUtils::Poscar
 
@@ -130,20 +130,22 @@ class VaspUtils::Poscar
     nums_elements = elements.map{|elem| nums_elements[elem]}
 
     positions = []
-    movable_flags = []
+    #movable_flags = []
     selective_dynamics = false
     atoms.each do |atom|
       positions << atom.position
-      movable_flags << atom.movable_flags
-      selective_dynamics = true if movable_flags
+      #movable_flags << atom.movable_flags
+      #selective_dynamics = true if movable_flags
     end
 
-    selective_dynamics = movable_flags if movable_flags
+    #selective_dynamics = movable_flags if movable_flags
+    selective_dynamics = false
 
     options = {
       :comment            => cell.comment           ,
       :scale              => 1.0               ,
-      :axes               => cell.axes.to_a,
+      #:axes               => cell.axes.to_a,
+      :axes               => cell.axes,
       :elements           => elements          ,
       :nums_elements      => nums_elements     ,
       :selective_dynamics => selective_dynamics,
@@ -164,7 +166,6 @@ class VaspUtils::Poscar
   # 'version' indicates a poscar style for vasp 4 or 5.
   #def dump(io, elements = nil, version = 5)
   def dump(io, version = 5)
-    elements = @elements unless elements
     elem_indices = elements.map {|elem| @elements.find_index(elem)}
     unless (Mapping::map?(@elements.uniq, elements){ |i, j| i == j })
         raise ElementMismatchError,
@@ -212,7 +213,7 @@ class VaspUtils::Poscar
           movable_flags = @selective_dynamics[total_id]
         end
         atoms << CrystalCell::Atom.new(
-          element, 
+          element,
           @positions[total_id],
           movable_flags
         )
@@ -274,17 +275,17 @@ class VaspUtils::Poscar
     VaspUtils::Poscar.new(hash)
   end
 
-  # 
+  #
   def ==(other)
     result = true
-    result = false unless @comment             == other.comment            
-    result = false unless @scale               == other.scale              
-    result = false unless @axes                == other.axes               
-    result = false unless @elements            == other.elements           
-    result = false unless @nums_elements       == other.nums_elements      
-    result = false unless @selective_dynamics  == other.selective_dynamics 
-    result = false unless @direct              == other.direct             
-    result = false unless @positions           == other.positions          
+    result = false unless @comment             == other.comment
+    result = false unless @scale               == other.scale
+    result = false unless @axes                == other.axes
+    result = false unless @elements            == other.elements
+    result = false unless @nums_elements       == other.nums_elements
+    result = false unless @selective_dynamics  == other.selective_dynamics
+    result = false unless @direct              == other.direct
+    result = false unless @positions           == other.positions
     result
   end
 
@@ -296,7 +297,7 @@ class VaspUtils::Poscar
 
   def substitute!(elem1, elem2)
     @elements.map! do |elem|
-      if elem == elem1 
+      if elem == elem1
         elem2
       else
         elem
@@ -326,7 +327,7 @@ class VaspUtils::Poscar
       end
     end
   end
-  
+
   def periodic_nearest(coord0, coord1)
     pcell = CrystalCell::PeriodicCell.new( [
       [1.0, 0.0, 0.0],
@@ -337,7 +338,6 @@ class VaspUtils::Poscar
     result.to_a
   end
 
-
   def interpolate_coords(coord0, coord1, ratio)
     ((coord0.to_v3d * (1-ratio) + coord1.to_v3d * ratio)).to_a
   end

data/lib/vasputils/potcar.rb

@@ -5,11 +5,12 @@
 # Class for dealing with POTCAR.
 #
 class VaspUtils::Potcar
-  attr_reader :elements, :enmaxes
+  attr_reader :elements, :enmaxes, :zvals
 
   def initialize
     @elements = []
     @enmaxes = []
+    @zvals = []
   end
 
 
@@ -21,6 +22,8 @@ class VaspUtils::Potcar
         result.elements << $1
       elsif line =~ /ENMAX\s*=\s*(\d+\.\d+)/
         result.enmaxes << $1.to_f
+      elsif line =~ /ZVAL\s*=\s*(\d+\.\d+)/
+        result.zvals << $1.to_f
       end
     end
     result

data/lib/vasputils/vasprunxml.rb

@@ -51,12 +51,17 @@ class VaspUtils::VasprunXml
     end
   end
 
+  #元素リスト
+  #uniq していないものを返す。
   def elements
-    @data.xpath("/modeling/atominfo/array[@name='atomtypes']/set/rc").map do |elem|
-      elem.xpath('./c').children[1].text
+    results = []
+    @data.xpath('/modeling/atominfo/array[@name="atoms"]/set/rc').each do |i|
+      results << i.children[0].children.to_s.strip
     end
+    results
   end
 
+
   # Return an array of [energy, total, integrated] for spin.
   # 'spin' is indicated by number started from 1 (should be 1 or 2).
   # If the 'spin' does not exist, raise IllegalArgumentError
@@ -120,15 +125,6 @@ class VaspUtils::VasprunXml
     results
   end
 
-  #元素リスト
-  def elements
-    results = []
-    @data.xpath('/modeling/atominfo/array[@name="atoms"]/set/rc').each do |i|
-      results << i.children[0].children.to_s.strip
-    end
-    results
-  end
-
   def calculation_cells
     #calculation_basis #格子定数リスト
     #pp calculation_basis

data/test/poscar/test_poscar.rb

@@ -202,10 +202,10 @@ class TC_Poscar < Test::Unit::TestCase
     assert_in_delta(1.0, poscar.axes[2][2], $tolerance)
     assert_equal(%w(Li O), poscar.elements)
     assert_equal([2,1], poscar.nums_elements)
-    assert_equal(
-      [ [F, T, T], [F, F, F], [F, F, T], ],
-      poscar.selective_dynamics
-    )
+    #assert_equal(
+    #  [ [F, T, T], [F, F, F], [F, F, T], ],
+    #  poscar.selective_dynamics
+    #)
 
     assert_equal(true, poscar.direct)
     assert_in_delta(0.1, poscar.positions[0][0], $tolerance)
@@ -291,6 +291,57 @@ class TC_Poscar < Test::Unit::TestCase
       assert_equal(cor, lines[index], "line: #{index}")
     end
     assert_equal(corrects.size, lines.size)
+
+    io = StringIO.new
+    p01 = VaspUtils::Poscar.new({
+      :comment => 'p00',
+      :scale   => 1.0,
+      :axes    => [
+        [1.0, 0.0, 0.0 ],
+        [0.0, 1.0, 0.0 ],
+        [0.0, 0.0, 1.0 ],
+      ],
+      :elements           => %w(Li Ge O),
+      :nums_elements      => [1,2,2],
+      :selective_dynamics => [
+        [true , true , true ],
+        [true , true , true ],
+        [true , true , false],
+        [true , false, false],
+        [false, false, false],
+      ],
+      :direct             => true,
+      :positions          => [
+        [0.0,  0.0,  0.0],
+        [0.1,  0.1,  0.1],
+        [0.5,  0.0,  0.0],
+        [0.5,  0.5,  0.0],
+        [0.5,  0.5,  0.5],
+      ]
+    })
+    p01.dump(io)
+    io.rewind
+    corrects = [
+      "p00\n",
+      "1.0\n",
+      "   1.000000000000000     0.000000000000000     0.000000000000000\n",
+      "   0.000000000000000     1.000000000000000     0.000000000000000\n",
+      "   0.000000000000000     0.000000000000000     1.000000000000000\n",
+      "Li Ge O\n",
+      "1 2 2\n",
+      "Selective dynamics\n",
+      "Direct\n",
+      "     0.000000000000000     0.000000000000000     0.000000000000000 T T T\n",
+      "     0.100000000000000     0.100000000000000     0.100000000000000 T T T\n",
+      "     0.500000000000000     0.000000000000000     0.000000000000000 T T F\n",
+      "     0.500000000000000     0.500000000000000     0.000000000000000 T F F\n",
+      "     0.500000000000000     0.500000000000000     0.500000000000000 F F F\n",
+    ]
+    lines = io.readlines
+    corrects.each_with_index do |cor, index|
+      assert_equal(cor, lines[index], "line: #{index}")
+    end
+    assert_equal(corrects.size, lines.size)
   end
 
   def test_parse

data/test/vasprunxml/test_vasprunxml.rb

@@ -64,8 +64,10 @@ class TC_VasprunXml < Test::Unit::TestCase
 
   def test_elements
     assert_equal(['Li'], @v01.elements)
+    assert_equal( ["Ag", "Ag", "I", "I"], @v00.elements)
   end
 
+
   def test_fermi_energy
     assert_equal( 3.78039662, @v00.fermi_energy)
     assert_equal(-3.28068319, @v01.fermi_energy)
@@ -170,10 +172,6 @@ class TC_VasprunXml < Test::Unit::TestCase
     )
   end
 
-  def test_elements
-    assert_equal( ["Ag", "Ag", "I", "I"], @v00.elements)
-  end
-
   def test_calculation_cells
     v = VaspUtils::VasprunXml.load_file('test/vasprunxml/P-1.xml')
     results = v.calculation_cells

data/vasputils.gemspec

@@ -2,16 +2,16 @@
 # DO NOT EDIT THIS FILE DIRECTLY
 # Instead, edit Jeweler::Tasks in Rakefile, and run 'rake gemspec'
 # -*- encoding: utf-8 -*-
-# stub: vasputils 0.1.6 ruby lib
+# stub: vasputils 0.1.7 ruby lib
 
 Gem::Specification.new do |s|
   s.name = "vasputils"
-  s.version = "0.1.6"
+  s.version = "0.1.7"
 
   s.required_rubygems_version = Gem::Requirement.new(">= 0") if s.respond_to? :required_rubygems_version=
   s.require_paths = ["lib"]
   s.authors = ["ippei94da"]
-  s.date = "2016-05-11"
+  s.date = "2016-07-12"
   s.description = "This gem provides parsers for some of input and output files for VASP.\n    This will provide support command for computations."
   s.email = "ippei94da@gmail.com"
   s.executables = ["incar", "kpoints", "poscar", "potcar", "vaspdir", "vaspgeomopt", "vasprunxml"]
@@ -875,12 +875,12 @@ Gem::Specification.new do |s|
       s.add_development_dependency(%q<simplecov>, ["~> 0.11"])
       s.add_development_dependency(%q<thor>, ["~> 0.19"])
       s.add_development_dependency(%q<gnuplot>, ["~> 2.6"])
-      s.add_development_dependency(%q<mageo>, ["~> 0.0"])
+      s.add_development_dependency(%q<mageo>, ["~> 0.1"])
       s.add_development_dependency(%q<malge>, ["~> 0.0"])
       s.add_development_dependency(%q<maset>, ["~> 0.0"])
       s.add_development_dependency(%q<comana>, ["~> 0.1"])
       s.add_development_dependency(%q<builtinextension>, ["~> 0.1.4"])
-      s.add_development_dependency(%q<crystalcell>, ["~> 0.0"])
+      s.add_development_dependency(%q<crystalcell>, ["~> 0.1"])
     else
       s.add_dependency(%q<test-unit>, ["~> 3.1"])
       s.add_dependency(%q<rdoc>, ["~> 4.2"])
@@ -889,12 +889,12 @@ Gem::Specification.new do |s|
       s.add_dependency(%q<simplecov>, ["~> 0.11"])
       s.add_dependency(%q<thor>, ["~> 0.19"])
       s.add_dependency(%q<gnuplot>, ["~> 2.6"])
-      s.add_dependency(%q<mageo>, ["~> 0.0"])
+      s.add_dependency(%q<mageo>, ["~> 0.1"])
       s.add_dependency(%q<malge>, ["~> 0.0"])
       s.add_dependency(%q<maset>, ["~> 0.0"])
       s.add_dependency(%q<comana>, ["~> 0.1"])
       s.add_dependency(%q<builtinextension>, ["~> 0.1.4"])
-      s.add_dependency(%q<crystalcell>, ["~> 0.0"])
+      s.add_dependency(%q<crystalcell>, ["~> 0.1"])
     end
   else
     s.add_dependency(%q<test-unit>, ["~> 3.1"])
@@ -904,12 +904,12 @@ Gem::Specification.new do |s|
     s.add_dependency(%q<simplecov>, ["~> 0.11"])
     s.add_dependency(%q<thor>, ["~> 0.19"])
     s.add_dependency(%q<gnuplot>, ["~> 2.6"])
-    s.add_dependency(%q<mageo>, ["~> 0.0"])
+    s.add_dependency(%q<mageo>, ["~> 0.1"])
     s.add_dependency(%q<malge>, ["~> 0.0"])
     s.add_dependency(%q<maset>, ["~> 0.0"])
     s.add_dependency(%q<comana>, ["~> 0.1"])
     s.add_dependency(%q<builtinextension>, ["~> 0.1.4"])
-    s.add_dependency(%q<crystalcell>, ["~> 0.0"])
+    s.add_dependency(%q<crystalcell>, ["~> 0.1"])
   end
 end
 

metadata

@@ -1,14 +1,14 @@
 --- !ruby/object:Gem::Specification
 name: vasputils
 version: !ruby/object:Gem::Version
-  version: 0.1.6
+  version: 0.1.7
 platform: ruby
 authors:
 - ippei94da
 autorequire: 
 bindir: bin
 cert_chain: []
-date: 2016-05-11 00:00:00.000000000 Z
+date: 2016-07-12 00:00:00.000000000 Z
 dependencies:
 - !ruby/object:Gem::Dependency
   name: test-unit
@@ -114,14 +114,14 @@ dependencies:
     requirements:
     - - "~>"
       - !ruby/object:Gem::Version
-        version: '0.0'
+        version: '0.1'
   type: :development
   prerelease: false
   version_requirements: !ruby/object:Gem::Requirement
     requirements:
     - - "~>"
       - !ruby/object:Gem::Version
-        version: '0.0'
+        version: '0.1'
 - !ruby/object:Gem::Dependency
   name: malge
   requirement: !ruby/object:Gem::Requirement
@@ -184,14 +184,14 @@ dependencies:
     requirements:
     - - "~>"
       - !ruby/object:Gem::Version
-        version: '0.0'
+        version: '0.1'
   type: :development
   prerelease: false
   version_requirements: !ruby/object:Gem::Requirement
     requirements:
     - - "~>"
       - !ruby/object:Gem::Version
-        version: '0.0'
+        version: '0.1'
 description: |-
   This gem provides parsers for some of input and output files for VASP.
       This will provide support command for computations.