vasputils 0.0.3 → 0.0.4
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- data/Gemfile +1 -1
- data/VERSION +1 -1
- data/bin/lsvasp +90 -0
- data/bin/qsubvasp +42 -6
- data/bin/runvasp +35 -0
- data/lib/vasputils/calcinspector.rb +15 -15
- data/lib/vasputils/incar.rb +30 -30
- data/lib/vasputils/kpoints.rb +34 -34
- data/lib/vasputils/outcar.rb +45 -45
- data/lib/vasputils/poscar.rb +145 -145
- data/lib/vasputils/potcar.rb +12 -12
- data/lib/vasputils/vaspdir.rb +52 -77
- data/lib/vasputils/vaspgeomopt.rb +114 -0
- data/memo.txt +7 -0
- data/test/test_vaspdir.rb +24 -6
- data/test/test_vaspgeomopt.rb +95 -0
- data/test/{vaspdir/finished/lock → vaspgeomopt/ended-Iter1/try00/CONTCAR} +0 -0
- data/test/{vaspdir/locked/lock → vaspgeomopt/ended-Iter1/try00/INCAR} +0 -0
- data/test/{vaspdir/started/lock → vaspgeomopt/ended-Iter1/try00/KPOINTS} +0 -0
- data/test/vaspgeomopt/ended-Iter1/try00/OUTCAR +0 -0
- data/test/vaspgeomopt/ended-Iter1/try00/POSCAR +0 -0
- data/test/vaspgeomopt/ended-Iter1/try00/POTCAR +0 -0
- data/test/vaspgeomopt/ended-Iter1/try01/INCAR +0 -0
- data/test/vaspgeomopt/ended-Iter1/try01/KPOINTS +0 -0
- data/test/vaspgeomopt/ended-Iter1/try01/OUTCAR +16 -0
- data/test/vaspgeomopt/ended-Iter1/try01/POSCAR +0 -0
- data/test/vaspgeomopt/ended-Iter1/try01/POTCAR +0 -0
- data/test/vaspgeomopt/ended-Iter2/try00/CONTCAR +0 -0
- data/test/vaspgeomopt/ended-Iter2/try00/INCAR +0 -0
- data/test/vaspgeomopt/ended-Iter2/try00/KPOINTS +0 -0
- data/test/vaspgeomopt/ended-Iter2/try00/OUTCAR +0 -0
- data/test/vaspgeomopt/ended-Iter2/try00/POSCAR +0 -0
- data/test/vaspgeomopt/ended-Iter2/try00/POTCAR +0 -0
- data/test/vaspgeomopt/ended-Iter2/try01/INCAR +0 -0
- data/test/vaspgeomopt/ended-Iter2/try01/KPOINTS +0 -0
- data/test/vaspgeomopt/ended-Iter2/try01/OUTCAR +18 -0
- data/test/vaspgeomopt/ended-Iter2/try01/POSCAR +0 -0
- data/test/vaspgeomopt/ended-Iter2/try01/POTCAR +0 -0
- data/test/vaspgeomopt/not-yet/try00/INCAR +0 -0
- data/test/vaspgeomopt/not-yet/try00/KPOINTS +0 -0
- data/test/vaspgeomopt/not-yet/try00/POSCAR +0 -0
- data/test/vaspgeomopt/not-yet/try00/POTCAR +0 -0
- data/test/vaspgeomopt/prepare_next/try00/CHG +0 -0
- data/test/vaspgeomopt/prepare_next/try00/CHGCAR +0 -0
- data/test/vaspgeomopt/prepare_next/try00/CONTCAR +0 -0
- data/test/vaspgeomopt/prepare_next/try00/DOSCAR +0 -0
- data/test/vaspgeomopt/prepare_next/try00/EIGENVAL +0 -0
- data/test/vaspgeomopt/prepare_next/try00/INCAR +0 -0
- data/test/vaspgeomopt/prepare_next/try00/KPOINTS +0 -0
- data/test/vaspgeomopt/prepare_next/try00/OSZICAR +0 -0
- data/test/vaspgeomopt/prepare_next/try00/OUTCAR +0 -0
- data/test/vaspgeomopt/prepare_next/try00/PCDAT +0 -0
- data/test/vaspgeomopt/prepare_next/try00/POSCAR +0 -0
- data/test/vaspgeomopt/prepare_next/try00/POTCAR +0 -0
- data/test/vaspgeomopt/prepare_next/try00/WAVECAR +0 -0
- data/test/vaspgeomopt/prepare_next/try00/XDATCAR +0 -0
- data/test/vaspgeomopt/prepare_next/try00/vasprun.xml +0 -0
- data/test/vaspgeomopt/started/try00/INCAR +0 -0
- data/test/vaspgeomopt/started/try00/KPOINTS +0 -0
- data/test/vaspgeomopt/started/try00/POSCAR +0 -0
- data/test/vaspgeomopt/started/try00/POTCAR +0 -0
- data/test/vaspgeomopt/till01/try00/CONTCAR +0 -0
- data/test/vaspgeomopt/till01/try00/INCAR +0 -0
- data/test/vaspgeomopt/till01/try00/KPOINTS +0 -0
- data/test/vaspgeomopt/till01/try00/OUTCAR +0 -0
- data/test/vaspgeomopt/till01/try00/POSCAR +0 -0
- data/test/vaspgeomopt/till01/try00/POTCAR +0 -0
- data/test/vaspgeomopt/till01/try01/INCAR +0 -0
- data/test/vaspgeomopt/till01/try01/KPOINTS +0 -0
- data/test/vaspgeomopt/till01/try01/POSCAR +0 -0
- data/test/vaspgeomopt/till01/try01/POTCAR +0 -0
- data/vasputils.gemspec +66 -14
- metadata +86 -33
- data/bin/repeatvasp +0 -47
- data/lib/vasputils/calcrepeater.rb +0 -27
- data/lib/vasputils/calcseries.rb +0 -98
- data/test/test_calcrepeater.rb +0 -69
- data/test/test_calcseries.rb +0 -77
data/lib/vasputils/poscar.rb
CHANGED
@@ -18,151 +18,151 @@ require "crystalcell/cell.rb"
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# VASP 5 系を使うようになれば事情が変わるだろう。
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class Poscar
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class ElementMismatchError < Exception; end
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class ParseError < Exception; end
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# io を読み込んで Cell クラスインスタンスを返す。
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# 構文解析できなければ例外 Poscar::ParseError を投げる。
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def self.parse(io)
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# analyze POSCAR.
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begin
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#line 1: comment (string)
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comment = io.readline.chomp
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#line 2: universal scaling factor (float)
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scale = io.readline.to_f
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raise "Poscar.load_file cannot use negative scaling factor.\n" if scale < 0
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#line 3-5: axes (3x3 Array of float)
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axes = []
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3.times do |i| #each axis of a, b, c.
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vec = io.readline.strip.split(/\s+/) #in x,y,z directions
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axes << vec.collect! { |i| i.to_f * scale } #multiply scaling factor
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end
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#line 6: numbers of elements. e.g.,[1, 1, 2]
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nums_elements = io.readline.strip.split( /\s+/ ).map{|i| i.to_i}
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#line 7-(8): 'Selective dynamics' or not (bool)
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line = io.readline
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if line =~ /^\s*s/i
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selective_dynamics = true
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line = io.readline # when this situation, reading one more line is nessesarry
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end
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if (line =~ /^\s*d/i ) # allow only 'Direct' now
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direct = true
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else
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raise "Not 'direct' indication."
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end
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#line 9(8): position
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#e.g., positions_of_elements
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#e.g., movable_flags_of_elements
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atoms = []
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nums_elements.size.times do |elem_index|
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nums_elements[elem_index].times do |index|
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items = io.readline.strip.split( /\s+/ )
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pos = items[0..2].map {|coord| coord.to_f}
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#pp pos
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mov_flags = []
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if items.size >= 6 then
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items[3..5].each do |i|
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( i =~ /^t/i ) ? mov_flags << true : mov_flags << false
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end
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atoms << Atom.new(elem_index, pos, mov_flags)
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else
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atoms << Atom.new(elem_index, pos)
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end
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end
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end
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rescue EOFError
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raise ParseError, "end of file reached"
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end
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cell = Cell.new(axes, atoms )
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cell.comment = comment
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cell
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end
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# file で与えられた名前のファイルを読み込んで Cell クラスインスタンスを返す。
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# 構文解析できなければ例外 Poscar::ParseError を投げる。
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def self.load_file(file)
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io = File.open(file, "r")
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self.parse(io)
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end
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# POSCAR 形式で書き出す。
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# cell は Cell クラスインスタンスと同等のメソッドを持つもの。
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# elems は書き出す元素の順番。
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# elems が cell の持つ元素リストとマッチしなければ
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# 例外 Poscar::ElementMismatchError を投げる。
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# io は書き出すファイルハンドル。
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def self.dump(cell, elems, io)
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unless (Mapping::map?(cell.elements.uniq, elems){ |i, j| i == j })
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raise ElementMismatchError,
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"elems [#{elems.join(",")}] mismatches to cell.elements [#{cell.elements.join(",")}."
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end
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io.puts cell.comment
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io.puts "1.0" #scale
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3.times do |i|
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io.printf( " % 18.15f % 18.15f % 18.15f\n", cell.axes[i][0], cell.axes[i][1], cell.axes[i][2]
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)
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end
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# collect information
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elem_list = Hash.new
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elems.each do |elem|
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elem_list[ elem ] = cell.atoms.select{ |atom| atom.element == elem }
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end
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io.puts(elems.map { |elem| elem_list[elem].size }.join(" "))
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# Selective dynamics
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# どれか1つでも getMovableFlag が真であれば Selective dynamics をオンにする
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selective_dynamics = false
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cell.atoms.each do |atom|
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if atom.movable_flags
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selective_dynamics = true
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io.puts "Selective dynamics"
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break
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end
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end
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elems.each do |elem|
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elem_list[ elem ].each do |atom|
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if atom.movable_flags
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selective_dynamics = true
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break
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end
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end
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break if selective_dynamics
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end
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io.puts "Direct"
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# positions of atoms
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elems.each do |elem|
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elem_list[ elem ].each do |atom|
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tmp = sprintf(
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" % 18.15f % 18.15f % 18.15f",
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* atom.position )
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if selective_dynamics
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if atom.movable_flags == nil
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tmp += " T T T"
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else
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atom.movable_flags.each do |mov|
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( mov == true ) ? tmp += " T" : tmp += " F"
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end
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end
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end
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io.puts tmp
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end
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end
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end
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end
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data/lib/vasputils/potcar.rb
CHANGED
@@ -2,17 +2,17 @@
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# Class for dealing with POTCAR.
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#
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module Potcar
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-
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def self.load_file(file)
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results = {}
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results[:name] = file
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elements = Array.new
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File.open( file, "r" ).each do |line|
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if line =~ /VRHFIN\s*=\s*([A-Za-z]*)/
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elements << $1
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end
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end
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results[:elements] = elements
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results
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end
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end
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data/lib/vasputils/vaspdir.rb
CHANGED
@@ -4,10 +4,12 @@
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require "fileutils"
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require "pp"
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require "date"
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require "yaml"
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require "rubygems"
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gem "comana"
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-
require "comana.rb"
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require "comana/computationmanager.rb"
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require "comana/machineinfo.rb"
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require "vasputils/incar.rb"
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require "vasputils/outcar.rb"
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@@ -29,6 +31,18 @@ require "vasputils/kpoints.rb"
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class VaspDir < Comana
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class InitializeError < Exception; end
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#INCAR 解析とかして、モードを調べる。
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#- 格子定数の構造最適化モード(ISIF = 3)
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#- 格子定数を固定した構造最適化モード(ISIF = 2)
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##- k 点探索モードは無理だろう。
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def initialize(dir)
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super(dir)
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%w(INCAR KPOINTS POSCAR POTCAR).each do |file|
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infile = "#{@dir}/#{file}"
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+
raise InitializeError, infile unless FileTest.exist? infile
|
43
|
+
end
|
44
|
+
end
|
45
|
+
|
32
46
|
# 配下の OUTCAR を Outcar インスタンスにして返す。
|
33
47
|
# 存在しなければ例外 Errno::ENOENT を返す。
|
34
48
|
def outcar
|
@@ -54,6 +68,19 @@ class VaspDir < Comana
|
|
54
68
|
Kpoints.load_file("#{@dir}/KPOINTS")
|
55
69
|
end
|
56
70
|
|
71
|
+
# 正常に終了していれば true を返す。
|
72
|
+
# 実行する前や実行中、OUTCAR が完遂していなければ false。
|
73
|
+
#
|
74
|
+
# MEMO
|
75
|
+
# PI12345 ファイルは実行中のみ存在し、終了後 vasp (mpi?) に自動的に削除される。
|
76
|
+
def finished?
|
77
|
+
begin
|
78
|
+
return Outcar.load_file("#{@dir}/OUTCAR")[:normal_ended]
|
79
|
+
rescue Errno::ENOENT
|
80
|
+
return false
|
81
|
+
end
|
82
|
+
end
|
83
|
+
|
57
84
|
private
|
58
85
|
|
59
86
|
# vasp を投げる。
|
@@ -68,7 +95,7 @@ class VaspDir < Comana
|
|
68
95
|
# machinefile を生成しないとどのホストで計算するか、安定しない。
|
69
96
|
# そのうち mpiexec from torque に対応するが、
|
70
97
|
# まずは mpirun で動くように作る。
|
71
|
-
def
|
98
|
+
def calculate
|
72
99
|
#File.open(lock_file, "w") do |lock_io|
|
73
100
|
# lock_io.puts "HOST: #{ENV["HOST"]}"
|
74
101
|
# lock_io.puts "START: #{Time.now.to_s}"
|
@@ -85,89 +112,37 @@ class VaspDir < Comana
|
|
85
112
|
# io.puts "localhost:#{num_cores}"
|
86
113
|
# end
|
87
114
|
#end
|
88
|
-
num_cores = 4
|
89
|
-
command = "cd #{@dir};" +
|
90
|
-
"/usr/local/calc/mpich-1.2.7-ifc7/bin/mpirun " +
|
91
|
-
"-np #{num_cores} " +
|
92
|
-
"-machinefile machines " +
|
93
|
-
"/usr/local/calc/vasp/vasp4631mpi" +
|
94
|
-
"> stdout"
|
95
|
-
|
96
|
-
if $TEST
|
97
|
-
generated_files = [
|
98
|
-
"CHG",
|
99
|
-
"CHGCAR",
|
100
|
-
"CONTCAR",
|
101
|
-
"DOSCAR",
|
102
|
-
"EIGENVAL",
|
103
|
-
"IBZKPT",
|
104
|
-
"OSZICAR",
|
105
|
-
"OUTCAR",
|
106
|
-
"PCDAT",
|
107
|
-
"WAVECAR",
|
108
|
-
"XDATCAR",
|
109
|
-
"machines",
|
110
|
-
"vasprun.xml",
|
111
|
-
"lock",
|
112
|
-
]
|
113
|
-
generated_files.map!{|i| "#{@dir}/#{i}"}
|
114
|
-
command = "touch #{generated_files.join(" ")}"
|
115
|
-
end
|
116
|
-
|
117
|
-
system command
|
118
|
-
#status = system command
|
119
|
-
#if status
|
120
|
-
# lock_io.puts "STATUS: normal ended."
|
121
|
-
#else
|
122
|
-
# lock_io.puts "STATUS: irregular ended, status #{$?}."
|
123
|
-
#end
|
124
|
-
end
|
115
|
+
#num_cores = 4
|
125
116
|
|
126
|
-
|
127
|
-
|
128
|
-
|
129
|
-
|
130
|
-
|
131
|
-
|
132
|
-
|
133
|
-
infile = "#{@dir}/#{file}"
|
134
|
-
raise InitializeError, infile unless FileTest.exist? infile
|
117
|
+
#settings = YAML.load_file("#{ENV["HOME"]}/.machineinfo")
|
118
|
+
#setting = settings[ENV["HOST"]]
|
119
|
+
begin
|
120
|
+
hi = MachineInfo.load_file("#{ENV["HOME"]}/.machineinfo").get_host(ENV["HOST"])
|
121
|
+
vasp = hi["vasp"]
|
122
|
+
rescue
|
123
|
+
vasp = "vasp"
|
135
124
|
end
|
125
|
+
command = "cd #{@dir};"
|
126
|
+
command += vasp
|
127
|
+
command += "> stdout"
|
136
128
|
|
137
|
-
|
138
|
-
#
|
139
|
-
#when "-1"
|
140
|
-
# @mode = :single_point
|
141
|
-
##when "1"
|
142
|
-
## @mode = :molecular_dynamics
|
143
|
-
#when "2"
|
144
|
-
# if (@incar["ISIF"] == "2")
|
145
|
-
# @mode = :geom_opt_atoms
|
146
|
-
# elsif (@incar["ISIF"] == "3")
|
147
|
-
# @mode = :geom_opt_lattice
|
148
|
-
# else
|
149
|
-
# @mode = :geom_opt
|
150
|
-
# end
|
129
|
+
#if ENV["PBS_JOBID"]
|
130
|
+
# command += "/usr/local/calc/mpiexec/bin/mpiexec /usr/local/calc/bin/vasp5212-mpich2"
|
151
131
|
#else
|
152
|
-
#
|
132
|
+
# /usr/local/calc/bin/vasp5212-mpich2"
|
133
|
+
## command = "cd #{@dir};" +
|
134
|
+
## "/usr/local/calc/mpich-1.2.7-ifc7/bin/mpirun " +
|
135
|
+
## "-np #{num_cores} " +
|
136
|
+
## "-machinefile machines " +
|
137
|
+
## "/usr/local/calc/vasp/vasp4631mpi" +
|
138
|
+
## "> stdout"
|
153
139
|
#end
|
154
140
|
|
155
|
-
|
156
|
-
@alive_time = 3600
|
157
|
-
@outfiles = ["OUTCAR"] # Files only to output should be indicated.
|
141
|
+
system command
|
158
142
|
end
|
159
143
|
|
160
|
-
|
161
|
-
|
162
|
-
#
|
163
|
-
# MEMO
|
164
|
-
# PI12345 ファイルは実行中のみ存在し、終了後 vasp (mpi?) に自動的に削除される。
|
165
|
-
def finished?
|
166
|
-
begin
|
167
|
-
return Outcar.load_file("#{@dir}/OUTCAR")[:normal_ended]
|
168
|
-
rescue Errno::ENOENT
|
169
|
-
return false
|
170
|
-
end
|
144
|
+
def prepare_next
|
145
|
+
#do_nothing
|
171
146
|
end
|
172
147
|
|
173
148
|
end
|