vasputils 0.1.1 → 0.1.2

checksums.yaml

@@ -1,7 +1,7 @@
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data/CHANGES

@@ -1,6 +1,9 @@
 = vasputils changelog
 
-== Master (for 0.1.2)
+== Master (for 0.1.3)
+
+== Version 0.1.2 [2016-03-11] released
+* bugfix for 'vasprunxml pdos --sum' 
 
 == Version 0.1.1 [2016-03-11] released
 * Add command

data/VERSION

@@ -1 +1 @@
-0.1.1
+0.1.2

data/bin/incar

@@ -16,14 +16,14 @@ HERE
   #option :opt
 
   option :enmax,
-    banner: '[=POTCAR]',
+    banner: '[POTCAR]',
     desc: 'Use the highest value of ENMAXes in POTCAR',
     lazy_default: 'POTCAR'
   option :enmax130,
-    banner: '[=POTCAR]',
+    banner: '[POTCAR]',
     desc: 'Like --enmax option, but multiplied by 1.3',
     lazy_default: 'POTCAR'
-  option :load, banner: '[=INCAR]', desc: 'Load INCAR'
+  option :load, banner: '[INCAR]', desc: 'Load INCAR'
   def generate(*args)
     incar = VaspUtils::Incar.new
 

data/bin/kpoints

@@ -9,8 +9,8 @@ class KpointsCommand < Thor
   long_desc " Generate KPOINTS file. \n" +
   "E.g., kpoints generate --mesh 2 3 4 --shift 0.1 0.2 0.3 --monkhorst"
 
-  option :mesh, banner: '[=array]', desc: 'Indicate mesh', type: :array
-  option :shift, banner: '[=array]', desc: 'Indicate shift', type: :array
+  option :mesh, banner: '[array]', desc: 'Indicate mesh', type: :array
+  option :shift, banner: '[array]', desc: 'Indicate shift', type: :array
   option :monkhorst, desc: 'Use Monkhorst packing'
   option :length, desc: 'Wavelength in real space. Need POSCAR.'
   def generate

data/bin/vasprunxml

@@ -98,7 +98,7 @@ class VasprunXmlCommand < Thor
   def sum_ions(dos_for_ions)
     results = []
     num_energies = dos_for_ions[0].size
-    num_ions = @xml.num_ions
+    num_ions = dos_for_ions.size
     num_orbitals = dos_for_ions[0][0].size - 1
     num_energies.times do |e|
       energy = dos_for_ions[0][e][0]

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 0.1.1 ruby lib
+# stub: vasputils 0.1.2 ruby lib
 
 Gem::Specification.new do |s|
   s.name = "vasputils"
-  s.version = "0.1.1"
+  s.version = "0.1.2"
 
   s.required_rubygems_version = Gem::Requirement.new(">= 0") if s.respond_to? :required_rubygems_version=
   s.require_paths = ["lib"]
   s.authors = ["ippei94da"]
-  s.date = "2016-03-10"
+  s.date = "2016-03-11"
   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"]

metadata

@@ -1,14 +1,14 @@
 --- !ruby/object:Gem::Specification
 name: vasputils
 version: !ruby/object:Gem::Version
-  version: 0.1.1
+  version: 0.1.2
 platform: ruby
 authors:
 - ippei94da
 autorequire: 
 bindir: bin
 cert_chain: []
-date: 2016-03-10 00:00:00.000000000 Z
+date: 2016-03-11 00:00:00.000000000 Z
 dependencies:
 - !ruby/object:Gem::Dependency
   name: test-unit