vasputils 0.0.5 → 0.0.6
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- data/Gemfile +1 -1
- data/VERSION +1 -1
- data/bin/qsubvasp +29 -51
- data/bin/runvasp +1 -3
- data/lib/vasputils/vaspdir.rb +5 -94
- data/lib/vasputils/vaspgeomopt.rb +2 -2
- data/memo.txt +11 -5
- data/vasputils.gemspec +5 -5
- metadata +24 -24
data/Gemfile
CHANGED
data/VERSION
CHANGED
@@ -1 +1 @@
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1
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-
0.0.
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1
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+
0.0.6
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data/bin/qsubvasp
CHANGED
@@ -1,66 +1,44 @@
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1
1
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#! /usr/bin/env ruby
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2
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# coding: utf-8
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3
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4
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-
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5
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-
SCRIPT_FILE = "pbs.sh"
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6
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-
PBS_LOG = "pbs.log"
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7
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-
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8
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-
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9
4
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require "optparse"
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10
5
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require "yaml"
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11
6
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require "pp"
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12
7
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8
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+
require "rubygems"
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9
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+
gem "comana"
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10
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+
require "comana/queuesubmitter.rb"
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11
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+
require "comana/machineinfo.rb"
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12
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+
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13
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+
require "vasputils/vaspdir.rb"
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14
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+
require "vasputils/vaspgeomopt.rb"
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15
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+
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13
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## option analysis
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OPTS = {}
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op = OptionParser.new
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-
#op.on("-e", "--economy"
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op.on("-s", "--speed"
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-
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op.on("-
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-
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#
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-
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#op.on("-e" , "--economy", "Prior efficiency." ){OPTS[:e] = true}
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op.on("-s" , "--speed" , "Prior speed to efficiency."){OPTS[:s] = true}
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+
op.on("-n nodes" , "--nodes" , "Node series." ){|v| OPTS[:n] = v}
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+
#op.on("-c command", "--command", "Command to calculate." ){|v| OPTS[:c] = v}
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+
op.on("-d dir" , "--dir" , "Directory to calculate." ){|v|
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+
#OPTS[:d] = VaspDir.new(v)
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+
OPTS[:d] = VaspGeomOpt.new(File.expand_path(v))
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+
}
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op.parse!(ARGV)
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28
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-
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-
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27
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-
#qsub で複数のクラスターを候補に入れることができるか?e.g., Ga, Ge
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#それによって、ここがかきかわる。
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-
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-
#puts "Options -e and -s cannot be duplicated." if OPTS[:e] && OPTS[:s]
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31
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-
#if [OPTS[:g], OPTS[:n], OPTS[:c]].select_all(true).size ==
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-
# puts "Options -g, -n, and -c cannot be duplicated."
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-
# exit
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-
#end
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-
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36
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-
yaml = YAML.load_file("#{ENV["HOME"]}/.machineinfo")
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37
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-
pp yaml
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+
OPTS[:machineinfo] = MachineInfo.load_file
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+
OPTS[:c] = "runvasp -g"
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31
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-
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-
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+
qs = QueueSubmitter.new(OPTS)
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#pp qs; exit
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+
begin
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qs.start
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puts "Submitted. Exit."
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exit
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rescue QueueSubmitter::AlreadyStartedError
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puts "Already started. Exit."
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exit
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+
rescue QueueSubmitter::PrepareNextError
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puts "Must not happen."
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exit
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44
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end
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-
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44
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-
File.open(SCRIPT_FILE, "w") do |io|
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io.puts "#PBS -N task"
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io.puts "#PBS -l nodes=4:ppn=1:Ga"
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47
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-
io.puts "cd $PBS_O_WORKDIR"
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48
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io.puts "runvasp"
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49
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-
#io.puts "#/usr/local/bin/mpiexec /usr/local/bin/vasp5212mpi-ifc11-fast"
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50
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-
#io.puts "#/home/ippei/local/mpi/mpiexec-0.84/mpiexec /usr/local/calc/bin/vasp5212-mpich2"
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#io.puts "#/usr/local/calc/mpiexec/bin/mpiexec /usr/local/calc/bin/vasp5212-mpich2"
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-
#io.puts "#~/tmp.rb #OK"
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-
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54
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#io.puts condition
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55
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#io.puts rsync
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#io.puts run
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#io.puts rsync
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#io.puts mv to trash?
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-
end
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-
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-
# Record job_id in pbs. Overwrite if exists.
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-
job_id = `qsub #{SCRIPT_FILE}`
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-
File.open(PBS_LOG, "w") do |io|
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io.puts job_id
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65
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-
end
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-
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data/bin/runvasp
CHANGED
@@ -5,7 +5,7 @@ require "rubygems"
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gem "comana"
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6
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require "comana/computationmanager.rb"
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7
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8
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-
gem "vasputils"
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8
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+
#gem "vasputils"
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9
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require "vasputils/vaspdir.rb"
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10
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require "vasputils/vaspgeomopt.rb"
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11
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@@ -15,10 +15,8 @@ require "optparse"
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15
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OPTIONS = {}
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op = OptionParser.new
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op.on("-g" , "--geom-opt", "Geometry optimization"){OPTIONS[:g] = true}
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18
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-
#op.on("-b val", "--bak=val", "descriptionB"){|v| OPTIONS[:bak] = v}
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18
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op.parse!(ARGV)
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21
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-
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dir = ARGV[0] || "."
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22
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if OPTIONS[:g]
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data/lib/vasputils/vaspdir.rb
CHANGED
@@ -16,27 +16,15 @@ require "vasputils/outcar.rb"
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16
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require "vasputils/poscar.rb"
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17
17
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require "vasputils/kpoints.rb"
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18
18
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19
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-
#
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#
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# MEMO
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22
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# interrupted? みたいなメソッドは作れない。
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-
# 実行が開始したあと、その計算の状態が中断されているのか、
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24
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# 単に実行中でファイルが書き込まれている途中なのか、
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25
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# プログラムを実行しているプロセス自身以外は、外部からは判別がつかない。
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#
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27
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# ルール
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# try00 形式の postfix がついていることを前提とする。
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29
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-
# 00 の部分には CONTCAR を POSCAR にする手続きで連続して行う計算の番号を示す。
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19
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+
# Class for VASP executable directory,
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20
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+
# including input and output files.
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30
21
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#
|
31
22
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class VaspDir < ComputationManager
|
32
23
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class InitializeError < Exception; end
|
33
24
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class NoVaspBinaryError < Exception; end
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34
25
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class PrepareNextError < Exception; end
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26
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+
class ExecuteError < Exception; end
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35
27
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|
36
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-
#INCAR 解析とかして、モードを調べる。
|
37
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-
#- 格子定数の構造最適化モード(ISIF = 3)
|
38
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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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39
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-
##- k 点探索モードは無理だろう。
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40
28
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def initialize(dir)
|
41
29
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super(dir)
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30
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@lockdir = "lock_vaspdir"
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@@ -87,17 +75,6 @@ class VaspDir < ComputationManager
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private
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88
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# vasp を投げる。
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90
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-
# 計算実行時に lock を生成する。
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91
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-
# もし既に lock が存在していれば、例外 VaspDirLockedError を
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92
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-
# 投げる。
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93
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-
# lock は作られっぱなしで、プログラムからは削除されない。
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94
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-
# 通常、一度計算したらもう二度と計算しないし。
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95
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-
#
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96
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-
# MEMO
|
97
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# mpirun で投げる場合は
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98
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-
# machinefile を生成しないとどのホストで計算するか、安定しない。
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99
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-
# そのうち mpiexec from torque に対応するが、
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# まずは mpirun で動くように作る。
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def calculate
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102
79
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begin
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80
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info =
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@@ -111,7 +88,8 @@ class VaspDir < ComputationManager
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111
88
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command += vasp
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112
89
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command += "> stdout"
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113
90
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114
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system command
|
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+
end_status = system command
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raise ExecuteError, "end_status is #{end_status.inspect}" unless end_status
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115
93
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end
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116
94
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def prepare_next
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@@ -120,70 +98,3 @@ class VaspDir < ComputationManager
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98
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end
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122
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end
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-
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#class VaspGeometryOptimization < ComputationManager
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# # 次の計算ディレクトリを作成し、
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# # その VaspDir クラスで self を置き換える。
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# # 計算が正常終了していなければ、例外 VaspDirNotEndedError を生じる。
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# # 次の計算ディレクトリが既に存在していれば例外 Errno::EEXIST が投げられる。
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129
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-
# def next
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-
# raise NotEndedError unless normal_ended?
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-
# raise ConvergedError unless to_be_continued?
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-
# #postfix = /try(\d+)$/
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133
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# POSTFIX =~ @dir
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# try_num = $1.to_i
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# next_dir = @dir.sub(POSTFIX, sprintf("try%02d", try_num + 1))
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# Dir.mkdir next_dir
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137
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-
# FileUtils.cp( "#{@dir}/INCAR" , "#{next_dir}/INCAR")
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-
# FileUtils.cp( "#{@dir}/KPOINTS", "#{next_dir}/KPOINTS")
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139
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# FileUtils.cp( "#{@dir}/POTCAR" , "#{next_dir}/POTCAR")
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140
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-
# FileUtils.cp( "#{@dir}/CONTCAR", "#{next_dir}/POSCAR")
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# initialize(next_dir)
|
142
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# end
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143
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-
#
|
144
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# # Return number of electronic steps.
|
145
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-
# def internal_steps
|
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# return outcar[:electronic_steps] if outcar
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-
# return 0
|
148
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-
# end
|
149
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-
#
|
150
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# # Return number of ionic steps.
|
151
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# def external_steps
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152
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# return outcar[:ionic_steps] if outcar
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153
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# return 0
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154
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-
# end
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155
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-
#
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156
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-
# # Return elapsed time.
|
157
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-
# def elapsed_time
|
158
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-
# return outcar[:elapsed_time] if outcar
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159
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-
# return 0.0
|
160
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-
# end
|
161
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-
#
|
162
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-
# # normal_ended? が false なら false。
|
163
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-
# # normal_ended? が true のうち、
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164
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-
# # 結果を使って次に計算すべきなら true を、そうでなければ false を返す。
|
165
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-
# #
|
166
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-
# # 計算すべき、の条件はモードによって異なる。
|
167
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-
# # NSW = 0 もしくは NSW = 1 のとき、必ず false。
|
168
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-
# # - :single_point モードならば、常に false。
|
169
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-
# # - :geom_opt_lattice モードならば、ionic step が 2 以上なら true。
|
170
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-
# # - :geom_opt_atoms モードならば、ionic step が NSW と同じなら true。
|
171
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-
# #
|
172
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-
# def to_be_continued?
|
173
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-
# begin
|
174
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-
# outcar = Outcar.load_file("#{@dir}/OUTCAR")
|
175
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-
# rescue Errno::ENOENT
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176
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-
# return false
|
177
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-
# end
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178
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-
# ionic_steps = outcar[:ionic_steps]
|
179
|
-
# return false unless outcar[:normal_ended]
|
180
|
-
# return false if @incar["NSW"].to_i <= 1
|
181
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-
# if @mode == :geom_opt_lattice
|
182
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-
# return ionic_steps != 1
|
183
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-
# elsif @mode == :geom_opt_atoms
|
184
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-
# return ionic_steps == @incar["NSW"].to_i
|
185
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-
# else
|
186
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-
# return false
|
187
|
-
# end
|
188
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-
# end
|
189
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-
#
|
@@ -57,7 +57,7 @@ class VaspGeomOpt < ComputationManager
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57
57
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# end
|
58
58
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#end
|
59
59
|
#puts "Geometry optimization fihished. Exit."
|
60
|
-
sleep 1 # for interrupt
|
60
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+
#sleep 1 # for interrupt
|
61
61
|
end
|
62
62
|
|
63
63
|
# latest_dir から返って来る最新の VaspDir が finished? で真を返し、
|
@@ -108,7 +108,7 @@ class VaspGeomOpt < ComputationManager
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108
108
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next
|
109
109
|
end
|
110
110
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end
|
111
|
-
raise NoVaspDirError
|
111
|
+
raise NoVaspDirError, @dir
|
112
112
|
end
|
113
113
|
|
114
114
|
end
|
data/memo.txt
CHANGED
@@ -1,12 +1,18 @@
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1
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-
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1
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+
#
|
2
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+
|
3
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+
0.0.6 release [2012-05-10]
|
4
|
+
bin/qsubvasp is added.
|
5
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+
lib/vaspdir is modified to raise ExecuteError when vasp failed.
|
6
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+
|
7
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+
0.0.5 release
|
2
8
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Modifiy error process in VaspDir.calculate.
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3
9
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Add runvasp.
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4
10
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Add qsubvasp.
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5
11
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6
12
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0.0.4 release
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7
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-
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8
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-
|
9
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-
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10
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-
|
13
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+
Modified to use Comana.
|
14
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+
bin/runvasp is added.
|
15
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+
VaspDir is modified.
|
16
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+
VaspGeomOpt is added.
|
11
17
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12
18
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0.0.3 release
|
data/vasputils.gemspec
CHANGED
@@ -5,11 +5,11 @@
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5
5
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|
6
6
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Gem::Specification.new do |s|
|
7
7
|
s.name = "vasputils"
|
8
|
-
s.version = "0.0.
|
8
|
+
s.version = "0.0.6"
|
9
9
|
|
10
10
|
s.required_rubygems_version = Gem::Requirement.new(">= 0") if s.respond_to? :required_rubygems_version=
|
11
11
|
s.authors = ["ippei94da"]
|
12
|
-
s.date = "2012-05-
|
12
|
+
s.date = "2012-05-10"
|
13
13
|
s.description = "This gem provides parsers for some of input and output files for VASP.\n This will provide support command for computations."
|
14
14
|
s.email = "ippei94da@gmail.com"
|
15
15
|
s.executables = ["addVolumeToten.rb", "latticeconstants", "lsvasp", "lsvaspdir", "lsvaspseries", "qsubvasp", "runvasp", "symposcar"]
|
@@ -215,7 +215,7 @@ Gem::Specification.new do |s|
|
|
215
215
|
s.add_development_dependency(%q<mageo>, [">= 0.0.0"])
|
216
216
|
s.add_development_dependency(%q<malge>, [">= 0.0.1"])
|
217
217
|
s.add_development_dependency(%q<maset>, [">= 0.0.0"])
|
218
|
-
s.add_development_dependency(%q<comana>, [">= 0.0.
|
218
|
+
s.add_development_dependency(%q<comana>, [">= 0.0.6"])
|
219
219
|
s.add_development_dependency(%q<builtinextension>, [">= 0.0.3"])
|
220
220
|
else
|
221
221
|
s.add_dependency(%q<rdoc>, [">= 3.12"])
|
@@ -226,7 +226,7 @@ Gem::Specification.new do |s|
|
|
226
226
|
s.add_dependency(%q<mageo>, [">= 0.0.0"])
|
227
227
|
s.add_dependency(%q<malge>, [">= 0.0.1"])
|
228
228
|
s.add_dependency(%q<maset>, [">= 0.0.0"])
|
229
|
-
s.add_dependency(%q<comana>, [">= 0.0.
|
229
|
+
s.add_dependency(%q<comana>, [">= 0.0.6"])
|
230
230
|
s.add_dependency(%q<builtinextension>, [">= 0.0.3"])
|
231
231
|
end
|
232
232
|
else
|
@@ -238,7 +238,7 @@ Gem::Specification.new do |s|
|
|
238
238
|
s.add_dependency(%q<mageo>, [">= 0.0.0"])
|
239
239
|
s.add_dependency(%q<malge>, [">= 0.0.1"])
|
240
240
|
s.add_dependency(%q<maset>, [">= 0.0.0"])
|
241
|
-
s.add_dependency(%q<comana>, [">= 0.0.
|
241
|
+
s.add_dependency(%q<comana>, [">= 0.0.6"])
|
242
242
|
s.add_dependency(%q<builtinextension>, [">= 0.0.3"])
|
243
243
|
end
|
244
244
|
end
|
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.
|
4
|
+
version: 0.0.6
|
5
5
|
prerelease:
|
6
6
|
platform: ruby
|
7
7
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authors:
|
@@ -9,11 +9,11 @@ authors:
|
|
9
9
|
autorequire:
|
10
10
|
bindir: bin
|
11
11
|
cert_chain: []
|
12
|
-
date: 2012-05-
|
12
|
+
date: 2012-05-10 00:00:00.000000000 Z
|
13
13
|
dependencies:
|
14
14
|
- !ruby/object:Gem::Dependency
|
15
15
|
name: rdoc
|
16
|
-
requirement: &
|
16
|
+
requirement: &79249910 !ruby/object:Gem::Requirement
|
17
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|
none: false
|
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18
|
requirements:
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19
19
|
- - ! '>='
|
@@ -21,10 +21,10 @@ dependencies:
|
|
21
21
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version: '3.12'
|
22
22
|
type: :development
|
23
23
|
prerelease: false
|
24
|
-
version_requirements: *
|
24
|
+
version_requirements: *79249910
|
25
25
|
- !ruby/object:Gem::Dependency
|
26
26
|
name: bundler
|
27
|
-
requirement: &
|
27
|
+
requirement: &79246810 !ruby/object:Gem::Requirement
|
28
28
|
none: false
|
29
29
|
requirements:
|
30
30
|
- - ! '>='
|
@@ -32,10 +32,10 @@ dependencies:
|
|
32
32
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version: 1.1.3
|
33
33
|
type: :development
|
34
34
|
prerelease: false
|
35
|
-
version_requirements: *
|
35
|
+
version_requirements: *79246810
|
36
36
|
- !ruby/object:Gem::Dependency
|
37
37
|
name: jeweler
|
38
|
-
requirement: &
|
38
|
+
requirement: &79590980 !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: *
|
46
|
+
version_requirements: *79590980
|
47
47
|
- !ruby/object:Gem::Dependency
|
48
48
|
name: simplecov
|
49
|
-
requirement: &
|
49
|
+
requirement: &79586380 !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: *
|
57
|
+
version_requirements: *79586380
|
58
58
|
- !ruby/object:Gem::Dependency
|
59
59
|
name: crystalcell
|
60
|
-
requirement: &
|
60
|
+
requirement: &79583830 !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: *
|
68
|
+
version_requirements: *79583830
|
69
69
|
- !ruby/object:Gem::Dependency
|
70
70
|
name: mageo
|
71
|
-
requirement: &
|
71
|
+
requirement: &79580340 !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: *
|
79
|
+
version_requirements: *79580340
|
80
80
|
- !ruby/object:Gem::Dependency
|
81
81
|
name: malge
|
82
|
-
requirement: &
|
82
|
+
requirement: &79577480 !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: *
|
90
|
+
version_requirements: *79577480
|
91
91
|
- !ruby/object:Gem::Dependency
|
92
92
|
name: maset
|
93
|
-
requirement: &
|
93
|
+
requirement: &79577090 !ruby/object:Gem::Requirement
|
94
94
|
none: false
|
95
95
|
requirements:
|
96
96
|
- - ! '>='
|
@@ -98,21 +98,21 @@ dependencies:
|
|
98
98
|
version: 0.0.0
|
99
99
|
type: :development
|
100
100
|
prerelease: false
|
101
|
-
version_requirements: *
|
101
|
+
version_requirements: *79577090
|
102
102
|
- !ruby/object:Gem::Dependency
|
103
103
|
name: comana
|
104
|
-
requirement: &
|
104
|
+
requirement: &79576480 !ruby/object:Gem::Requirement
|
105
105
|
none: false
|
106
106
|
requirements:
|
107
107
|
- - ! '>='
|
108
108
|
- !ruby/object:Gem::Version
|
109
|
-
version: 0.0.
|
109
|
+
version: 0.0.6
|
110
110
|
type: :development
|
111
111
|
prerelease: false
|
112
|
-
version_requirements: *
|
112
|
+
version_requirements: *79576480
|
113
113
|
- !ruby/object:Gem::Dependency
|
114
114
|
name: builtinextension
|
115
|
-
requirement: &
|
115
|
+
requirement: &79566760 !ruby/object:Gem::Requirement
|
116
116
|
none: false
|
117
117
|
requirements:
|
118
118
|
- - ! '>='
|
@@ -120,7 +120,7 @@ dependencies:
|
|
120
120
|
version: 0.0.3
|
121
121
|
type: :development
|
122
122
|
prerelease: false
|
123
|
-
version_requirements: *
|
123
|
+
version_requirements: *79566760
|
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
|
@@ -331,7 +331,7 @@ required_ruby_version: !ruby/object:Gem::Requirement
|
|
331
331
|
version: '0'
|
332
332
|
segments:
|
333
333
|
- 0
|
334
|
-
hash: -
|
334
|
+
hash: -103563277
|
335
335
|
required_rubygems_version: !ruby/object:Gem::Requirement
|
336
336
|
none: false
|
337
337
|
requirements:
|