vasputils 0.1.2 → 0.1.3

checksums.yaml

@@ -1,7 +1,7 @@
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+  data.tar.gz: 4df31bb7083393b265e7d032b6966228ff310dc3
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data/CHANGES

@@ -1,6 +1,12 @@
 = vasputils changelog
 
-== Master (for 0.1.3)
+== Master (for 0.1.4)
+
+== 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' 

data/Gemfile

@@ -1,4 +1,5 @@
 source "http://rubygems.org"
+#gemspec
 # Add dependencies required to use your gem here.
 # Example:
 #   gem "activesupport", ">= 2.3.5"
@@ -17,6 +18,6 @@ group :development do
   gem "malge", "~> 0.0"
   gem "maset", "~> 0.0"
   gem "comana", "~> 0.1"
-  gem "builtinextension", "~> 0.1"
+  gem "builtinextension", "~> 0.1.4"
   gem "crystalcell", "~> 0.0"
 end

data/VERSION

@@ -1 +1 @@
-0.1.2
+0.1.3

data/bin/incar

@@ -24,13 +24,13 @@ HERE
     desc: 'Like --enmax option, but multiplied by 1.3',
     lazy_default: 'POTCAR'
   option :load, banner: '[INCAR]', desc: 'Load INCAR'
+  option :overwrite, banner: '[INCAR]', desc: 'Load and overwrite INCAR'
   def generate(*args)
     incar = VaspUtils::Incar.new
 
-    if options[:load]
-      incar = VaspUtils::Incar.load_file(options[:load])
+    if options[:load] || options[:overwrite]
+      incar = VaspUtils::Incar.load_file(options[:load] || options[:overwrite])
     end
-
     args.each do |str|
       if /(.*)=(.*)/ =~ str
         key = $1.strip
@@ -59,8 +59,12 @@ HERE
       incar['ENCUT'] = potcar.enmaxes.max * 1.3
     end
 
-
-    incar.dump(STDOUT)
+    if options[:overwrite]
+      io = File.open( options[:overwrite], 'w')
+    else
+      io = STDOUT
+    end
+    incar.dump(io)
   end
 end
 

data/bin/potcar

@@ -2,7 +2,6 @@
 # coding: utf-8
 
 require "thor"
-#gem "vasputils"
 require "vasputils"
 
 class PotcarCommand < Thor

data/bin/vaspdir

@@ -92,7 +92,7 @@ class VaspdirCommand < Thor
 
     if options[:all_items]
       tgt_properties = INSPECT_ALL_ITEMS
-    elsif options[:dirnameonly]
+    elsif options[:dirs_with_matches]
       tgt_properties = [:dir]
     elsif tgt_properties == nil || tgt_properties.empty?
       tgt_properties = INSPECT_DEFAULT_ITEMS
@@ -100,7 +100,7 @@ class VaspdirCommand < Thor
       tgt_properties = tgt_properties.push :dir
     end
 
-    unless options[:dirnameonly]
+    unless options[:dirs_with_matches]
       # show title of items.
       results = {
         :klass_name => "TYPE",
@@ -183,6 +183,7 @@ class VaspdirCommand < Thor
   def qsub(* args)
     new_options = Marshal.load(Marshal.dump(options))
     new_options[:command] = "#{__FILE__} execute"
+    VaspUtils::VaspDir.qsub(args, new_options)
   end
 
   desc 'clean [dirs]', "Clean up output files of VASP"

data/lib/vasputils/incar.rb

@@ -1,8 +1,6 @@
 #! /usr/bin/env ruby
 # coding: utf-8
 
-#require "vasputils.rb"
-
 # see http://cms.mpi.univie.ac.at/vasp/vasp/INCAR_File.html
 #
 # INCAR のフォーマット

data/lib/vasputils/kpoints.rb

@@ -1,8 +1,6 @@
 #! /usr/bin/env ruby
 # coding: utf-8
 
-#require "vasputils.rb"
-
 # Class to dearl with KPOINTS.
 # This can deal with only Automatic mesh style of KPOINTS,
 # i.e., this cannot deal with other various styles of KPOINTS.

data/lib/vasputils/outcar.rb

@@ -1,8 +1,6 @@
 #! /usr/bin/env ruby
 # coding: utf-8
 #
-#require "vasputils.rb"
-
 # OUTCAR をパースする。
 # 精確には行わず、必要な情報だけをピックアップする感じ。
 #

data/lib/vasputils/poscar.rb

@@ -2,7 +2,6 @@
 # coding: utf-8
 
 require "rubygems"
-#gem "crystalcell"
 require "crystalcell"
 
 # Class to manage POSCAR format of VASP.

data/lib/vasputils/setting.rb

@@ -2,8 +2,6 @@
 # coding: utf-8
 
 require 'yaml'
-#require 'vasputils'
-
 
 # Class to deal with private settings for VaspUtils.
 

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 0.1.2 ruby lib
+# stub: vasputils 0.1.3 ruby lib
 
 Gem::Specification.new do |s|
   s.name = "vasputils"
-  s.version = "0.1.2"
+  s.version = "0.1.3"
 
   s.required_rubygems_version = Gem::Requirement.new(">= 0") if s.respond_to? :required_rubygems_version=
   s.require_paths = ["lib"]
   s.authors = ["ippei94da"]
-  s.date = "2016-03-11"
+  s.date = "2016-04-20"
   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"]
@@ -878,7 +878,7 @@ Gem::Specification.new do |s|
       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"])
+      s.add_development_dependency(%q<builtinextension>, ["~> 0.1.4"])
       s.add_development_dependency(%q<crystalcell>, ["~> 0.0"])
     else
       s.add_dependency(%q<test-unit>, ["~> 3.1"])
@@ -892,7 +892,7 @@ Gem::Specification.new do |s|
       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"])
+      s.add_dependency(%q<builtinextension>, ["~> 0.1.4"])
       s.add_dependency(%q<crystalcell>, ["~> 0.0"])
     end
   else
@@ -907,7 +907,7 @@ Gem::Specification.new do |s|
     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"])
+    s.add_dependency(%q<builtinextension>, ["~> 0.1.4"])
     s.add_dependency(%q<crystalcell>, ["~> 0.0"])
   end
 end

metadata

@@ -1,14 +1,14 @@
 --- !ruby/object:Gem::Specification
 name: vasputils
 version: !ruby/object:Gem::Version
-  version: 0.1.2
+  version: 0.1.3
 platform: ruby
 authors:
 - ippei94da
 autorequire: 
 bindir: bin
 cert_chain: []
-date: 2016-03-11 00:00:00.000000000 Z
+date: 2016-04-20 00:00:00.000000000 Z
 dependencies:
 - !ruby/object:Gem::Dependency
   name: test-unit
@@ -170,14 +170,14 @@ dependencies:
     requirements:
     - - "~>"
       - !ruby/object:Gem::Version
-        version: '0.1'
+        version: 0.1.4
   type: :development
   prerelease: false
   version_requirements: !ruby/object:Gem::Requirement
     requirements:
     - - "~>"
       - !ruby/object:Gem::Version
-        version: '0.1'
+        version: 0.1.4
 - !ruby/object:Gem::Dependency
   name: crystalcell
   requirement: !ruby/object:Gem::Requirement