vasputils 0.1.1 → 0.1.2
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- checksums.yaml +4 -4
- data/CHANGES +4 -1
- data/VERSION +1 -1
- data/bin/incar +3 -3
- data/bin/kpoints +2 -2
- data/bin/vasprunxml +1 -1
- data/test/poscar/LiF.poscar +0 -0
- data/vasputils.gemspec +3 -3
- metadata +2 -2
checksums.yaml
CHANGED
@@ -1,7 +1,7 @@
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1
1
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---
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2
2
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SHA1:
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3
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-
metadata.gz:
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4
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-
data.tar.gz:
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3
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+
metadata.gz: e297754f2bcbea4b64863d02917aa692398c74d1
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4
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+
data.tar.gz: ec0ef83a5981865dc7d156064e34e6cbf780d59f
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5
5
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SHA512:
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6
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-
metadata.gz:
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7
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-
data.tar.gz:
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6
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+
metadata.gz: 29894f6f81c0ac3584c9f6b84ce66429fdfa6af61251020d99f61054f1841b7f0e9782d162613d24bde63cc7e3413c2f5896df871d280c4dd07bcf2230aec90d
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7
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+
data.tar.gz: b56687394135f6347328575cd8ebdeae6a3c3cbbb6b2f8872a0919a69eae8b8b1ba075f102363774e443ca3b14b45f277203f4c133a1ae3f2f46d38bd70c4429
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data/CHANGES
CHANGED
data/VERSION
CHANGED
@@ -1 +1 @@
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1
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-
0.1.
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1
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+
0.1.2
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data/bin/incar
CHANGED
@@ -16,14 +16,14 @@ HERE
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16
16
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#option :opt
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17
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option :enmax,
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19
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-
banner: '[
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19
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+
banner: '[POTCAR]',
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desc: 'Use the highest value of ENMAXes in POTCAR',
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lazy_default: 'POTCAR'
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option :enmax130,
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23
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banner: '[
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+
banner: '[POTCAR]',
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desc: 'Like --enmax option, but multiplied by 1.3',
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lazy_default: 'POTCAR'
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26
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-
option :load, banner: '[
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26
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+
option :load, banner: '[INCAR]', desc: 'Load INCAR'
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def generate(*args)
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28
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incar = VaspUtils::Incar.new
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29
29
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data/bin/kpoints
CHANGED
@@ -9,8 +9,8 @@ class KpointsCommand < Thor
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9
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long_desc " Generate KPOINTS file. \n" +
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"E.g., kpoints generate --mesh 2 3 4 --shift 0.1 0.2 0.3 --monkhorst"
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11
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12
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-
option :mesh, banner: '[
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13
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-
option :shift, banner: '[
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12
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+
option :mesh, banner: '[array]', desc: 'Indicate mesh', type: :array
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13
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+
option :shift, banner: '[array]', desc: 'Indicate shift', type: :array
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14
14
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option :monkhorst, desc: 'Use Monkhorst packing'
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15
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option :length, desc: 'Wavelength in real space. Need POSCAR.'
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def generate
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data/bin/vasprunxml
CHANGED
@@ -98,7 +98,7 @@ class VasprunXmlCommand < Thor
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98
98
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def sum_ions(dos_for_ions)
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results = []
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num_energies = dos_for_ions[0].size
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101
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-
num_ions =
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101
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+
num_ions = dos_for_ions.size
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102
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num_orbitals = dos_for_ions[0][0].size - 1
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103
103
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num_energies.times do |e|
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energy = dos_for_ions[0][e][0]
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data/test/poscar/LiF.poscar
CHANGED
File without changes
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data/vasputils.gemspec
CHANGED
@@ -2,16 +2,16 @@
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2
2
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# DO NOT EDIT THIS FILE DIRECTLY
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# Instead, edit Jeweler::Tasks in Rakefile, and run 'rake gemspec'
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# -*- encoding: utf-8 -*-
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-
# stub: vasputils 0.1.
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5
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+
# stub: vasputils 0.1.2 ruby lib
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6
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Gem::Specification.new do |s|
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8
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s.name = "vasputils"
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9
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-
s.version = "0.1.
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9
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+
s.version = "0.1.2"
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s.required_rubygems_version = Gem::Requirement.new(">= 0") if s.respond_to? :required_rubygems_version=
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s.require_paths = ["lib"]
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s.authors = ["ippei94da"]
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-
s.date = "2016-03-
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+
s.date = "2016-03-11"
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s.description = "This gem provides parsers for some of input and output files for VASP.\n This will provide support command for computations."
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s.email = "ippei94da@gmail.com"
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s.executables = ["incar", "kpoints", "poscar", "potcar", "vaspdir", "vaspgeomopt", "vasprunxml"]
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metadata
CHANGED
@@ -1,14 +1,14 @@
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1
1
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--- !ruby/object:Gem::Specification
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name: vasputils
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version: !ruby/object:Gem::Version
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version: 0.1.
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4
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+
version: 0.1.2
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platform: ruby
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authors:
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7
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- ippei94da
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autorequire:
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bindir: bin
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cert_chain: []
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-
date: 2016-03-
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11
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+
date: 2016-03-11 00:00:00.000000000 Z
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dependencies:
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- !ruby/object:Gem::Dependency
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14
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name: test-unit
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