vasputils 0.0.6 → 0.0.7

data/Gemfile

@@ -14,6 +14,6 @@ group :development do
   gem "mageo", ">= 0.0.0"
   gem "malge", ">= 0.0.1"
   gem "maset", ">= 0.0.0"
-  gem "comana", ">= 0.0.6"
+  gem "comana", ">= 0.0.8"
   gem "builtinextension", ">= 0.0.3"
 end

data/VERSION

@@ -1 +1 @@
-0.0.6
+0.0.7

data/bin/qsubvasp

@@ -1,33 +1,38 @@
 #! /usr/bin/env ruby
 # coding: utf-8
+#
+# USAGE:
+# qsubvasp [-n num] -c CLUSTER_NAME calc_dir
+#
+#   [-n INDICATOR]
+#     Integer can be uused as INDICATOR.
+#     If INDICATOR cannot be evaluated as positive integer,
+#     try to find tue hostname of localhost and
+#     key of
+#     the INDICATOR in ~/.machineinfo
+#     Default value is 1.
+#
+#   calc_dir must be a vasp geometry optimization directory.
 
-require "optparse"
+#require "optparse"
 require "yaml"
 require "pp"
 
 require "rubygems"
 gem "comana"
 require "comana/queuesubmitter.rb"
-require "comana/machineinfo.rb"
+#require "comana/machineinfo.rb"
 
 require "vasputils/vaspdir.rb"
 require "vasputils/vaspgeomopt.rb"
 
-## option analysis
-OPTS = {}
-op = OptionParser.new
-#op.on("-e"        , "--economy", "Prior efficiency."         ){OPTS[:e] = true}
-op.on("-s"        , "--speed"  , "Prior speed to efficiency."){OPTS[:s] = true}
-op.on("-n nodes"  , "--nodes"  , "Node series."              ){|v| OPTS[:n] = v}
-#op.on("-c command", "--command", "Command to calculate."     ){|v| OPTS[:c] = v}
-op.on("-d dir"    , "--dir"    , "Directory to calculate."   ){|v|
-  #OPTS[:d] = VaspDir.new(v)
-  OPTS[:d] = VaspGeomOpt.new(File.expand_path(v))
-}
-op.parse!(ARGV)
 
-OPTS[:machineinfo] = MachineInfo.load_file
-OPTS[:c] = "runvasp -g"
+OPTS = QueueSubmitter.parse_options(
+  ARGV, MachineInfo.load_file("#{ENV["HOME"]}/.machineinfo")
+)
+OPTS[:directory] = VaspGeomOpt.new(File.expand_path(ARGV[0]))
+OPTS[:command] = "runvasp -g"
+#pp OPTS; exit
 
 qs = QueueSubmitter.new(OPTS)
 #pp qs; exit

data/memo.txt

@@ -1,5 +1,8 @@
 #
 
+0.0.7 release
+  Modified bin/qsubvasp
+
 0.0.6 release [2012-05-10]
   bin/qsubvasp is added.
   lib/vaspdir is modified to raise ExecuteError when vasp failed.

data/vasputils.gemspec

@@ -5,11 +5,11 @@
 
 Gem::Specification.new do |s|
   s.name = "vasputils"
-  s.version = "0.0.6"
+  s.version = "0.0.7"
 
   s.required_rubygems_version = Gem::Requirement.new(">= 0") if s.respond_to? :required_rubygems_version=
   s.authors = ["ippei94da"]
-  s.date = "2012-05-10"
+  s.date = "2012-05-18"
   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 = ["addVolumeToten.rb", "latticeconstants", "lsvasp", "lsvaspdir", "lsvaspseries", "qsubvasp", "runvasp", "symposcar"]
@@ -215,7 +215,7 @@ Gem::Specification.new do |s|
       s.add_development_dependency(%q<mageo>, [">= 0.0.0"])
       s.add_development_dependency(%q<malge>, [">= 0.0.1"])
       s.add_development_dependency(%q<maset>, [">= 0.0.0"])
-      s.add_development_dependency(%q<comana>, [">= 0.0.6"])
+      s.add_development_dependency(%q<comana>, [">= 0.0.8"])
       s.add_development_dependency(%q<builtinextension>, [">= 0.0.3"])
     else
       s.add_dependency(%q<rdoc>, [">= 3.12"])
@@ -226,7 +226,7 @@ Gem::Specification.new do |s|
       s.add_dependency(%q<mageo>, [">= 0.0.0"])
       s.add_dependency(%q<malge>, [">= 0.0.1"])
       s.add_dependency(%q<maset>, [">= 0.0.0"])
-      s.add_dependency(%q<comana>, [">= 0.0.6"])
+      s.add_dependency(%q<comana>, [">= 0.0.8"])
       s.add_dependency(%q<builtinextension>, [">= 0.0.3"])
     end
   else
@@ -238,7 +238,7 @@ Gem::Specification.new do |s|
     s.add_dependency(%q<mageo>, [">= 0.0.0"])
     s.add_dependency(%q<malge>, [">= 0.0.1"])
     s.add_dependency(%q<maset>, [">= 0.0.0"])
-    s.add_dependency(%q<comana>, [">= 0.0.6"])
+    s.add_dependency(%q<comana>, [">= 0.0.8"])
     s.add_dependency(%q<builtinextension>, [">= 0.0.3"])
   end
 end

metadata

@@ -1,7 +1,7 @@
 --- !ruby/object:Gem::Specification
 name: vasputils
 version: !ruby/object:Gem::Version
-  version: 0.0.6
+  version: 0.0.7
   prerelease: 
 platform: ruby
 authors:
@@ -9,11 +9,11 @@ authors:
 autorequire: 
 bindir: bin
 cert_chain: []
-date: 2012-05-10 00:00:00.000000000 Z
+date: 2012-05-18 00:00:00.000000000 Z
 dependencies:
 - !ruby/object:Gem::Dependency
   name: rdoc
-  requirement: &79249910 !ruby/object:Gem::Requirement
+  requirement: &85401430 !ruby/object:Gem::Requirement
     none: false
     requirements:
     - - ! '>='
@@ -21,10 +21,10 @@ dependencies:
         version: '3.12'
   type: :development
   prerelease: false
-  version_requirements: *79249910
+  version_requirements: *85401430
 - !ruby/object:Gem::Dependency
   name: bundler
-  requirement: &79246810 !ruby/object:Gem::Requirement
+  requirement: &85401110 !ruby/object:Gem::Requirement
     none: false
     requirements:
     - - ! '>='
@@ -32,10 +32,10 @@ dependencies:
         version: 1.1.3
   type: :development
   prerelease: false
-  version_requirements: *79246810
+  version_requirements: *85401110
 - !ruby/object:Gem::Dependency
   name: jeweler
-  requirement: &79590980 !ruby/object:Gem::Requirement
+  requirement: &85400730 !ruby/object:Gem::Requirement
     none: false
     requirements:
     - - ! '>='
@@ -43,10 +43,10 @@ dependencies:
         version: 1.8.3
   type: :development
   prerelease: false
-  version_requirements: *79590980
+  version_requirements: *85400730
 - !ruby/object:Gem::Dependency
   name: simplecov
-  requirement: &79586380 !ruby/object:Gem::Requirement
+  requirement: &85400380 !ruby/object:Gem::Requirement
     none: false
     requirements:
     - - ! '>='
@@ -54,10 +54,10 @@ dependencies:
         version: '0'
   type: :development
   prerelease: false
-  version_requirements: *79586380
+  version_requirements: *85400380
 - !ruby/object:Gem::Dependency
   name: crystalcell
-  requirement: &79583830 !ruby/object:Gem::Requirement
+  requirement: &85400010 !ruby/object:Gem::Requirement
     none: false
     requirements:
     - - ! '>='
@@ -65,10 +65,10 @@ dependencies:
         version: 0.0.0
   type: :development
   prerelease: false
-  version_requirements: *79583830
+  version_requirements: *85400010
 - !ruby/object:Gem::Dependency
   name: mageo
-  requirement: &79580340 !ruby/object:Gem::Requirement
+  requirement: &85399650 !ruby/object:Gem::Requirement
     none: false
     requirements:
     - - ! '>='
@@ -76,10 +76,10 @@ dependencies:
         version: 0.0.0
   type: :development
   prerelease: false
-  version_requirements: *79580340
+  version_requirements: *85399650
 - !ruby/object:Gem::Dependency
   name: malge
-  requirement: &79577480 !ruby/object:Gem::Requirement
+  requirement: &85399320 !ruby/object:Gem::Requirement
     none: false
     requirements:
     - - ! '>='
@@ -87,10 +87,10 @@ dependencies:
         version: 0.0.1
   type: :development
   prerelease: false
-  version_requirements: *79577480
+  version_requirements: *85399320
 - !ruby/object:Gem::Dependency
   name: maset
-  requirement: &79577090 !ruby/object:Gem::Requirement
+  requirement: &85398980 !ruby/object:Gem::Requirement
     none: false
     requirements:
     - - ! '>='
@@ -98,21 +98,21 @@ dependencies:
         version: 0.0.0
   type: :development
   prerelease: false
-  version_requirements: *79577090
+  version_requirements: *85398980
 - !ruby/object:Gem::Dependency
   name: comana
-  requirement: &79576480 !ruby/object:Gem::Requirement
+  requirement: &85830120 !ruby/object:Gem::Requirement
     none: false
     requirements:
     - - ! '>='
       - !ruby/object:Gem::Version
-        version: 0.0.6
+        version: 0.0.8
   type: :development
   prerelease: false
-  version_requirements: *79576480
+  version_requirements: *85830120
 - !ruby/object:Gem::Dependency
   name: builtinextension
-  requirement: &79566760 !ruby/object:Gem::Requirement
+  requirement: &85829250 !ruby/object:Gem::Requirement
     none: false
     requirements:
     - - ! '>='
@@ -120,7 +120,7 @@ dependencies:
         version: 0.0.3
   type: :development
   prerelease: false
-  version_requirements: *79566760
+  version_requirements: *85829250
 description: ! "This gem provides parsers for some of input and output files for VASP.\n
   \   This will provide support command for computations."
 email: ippei94da@gmail.com
@@ -331,7 +331,7 @@ required_ruby_version: !ruby/object:Gem::Requirement
       version: '0'
       segments:
       - 0
-      hash: -103563277
+      hash: -1045014531
 required_rubygems_version: !ruby/object:Gem::Requirement
   none: false
   requirements: