vasputils 0.0.1 → 0.0.2

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Files changed (42) hide show
  1. data/Gemfile +1 -1
  2. data/VERSION +1 -1
  3. data/bin/qsubvasp +30 -0
  4. data/lib/vasputils/vaspdir.rb +176 -218
  5. data/test/test_vaspdir.rb +59 -189
  6. data/test/vaspdir/finished/CONTCAR +17 -0
  7. data/test/vaspdir/finished/INCAR +27 -0
  8. data/test/vaspdir/finished/KPOINTS +6 -0
  9. data/test/vaspdir/finished/OUTCAR +1436 -0
  10. data/test/vaspdir/finished/POSCAR +12 -0
  11. data/test/vaspdir/finished/POTCAR +16 -0
  12. data/test/vaspdir/finished/lock +0 -0
  13. data/test/vaspdir/lack-INCAR/KPOINTS +5 -4
  14. data/test/vaspdir/lack-INCAR/POSCAR +11 -56
  15. data/test/vaspdir/lack-INCAR/POTCAR +13 -695
  16. data/test/vaspdir/lack-KPOINTS/INCAR +2 -3
  17. data/test/vaspdir/lack-KPOINTS/POSCAR +11 -56
  18. data/test/vaspdir/lack-KPOINTS/POTCAR +13 -695
  19. data/test/vaspdir/lack-POSCAR/INCAR +2 -3
  20. data/test/vaspdir/lack-POSCAR/KPOINTS +5 -4
  21. data/test/vaspdir/lack-POSCAR/POTCAR +13 -695
  22. data/test/vaspdir/lack-POTCAR/INCAR +2 -3
  23. data/test/vaspdir/lack-POTCAR/KPOINTS +5 -4
  24. data/test/vaspdir/lack-POTCAR/POSCAR +11 -56
  25. data/test/vaspdir/locked/INCAR +28 -0
  26. data/test/vaspdir/locked/KPOINTS +6 -0
  27. data/test/vaspdir/locked/POSCAR +12 -0
  28. data/test/vaspdir/locked/POTCAR +16 -0
  29. data/test/vaspdir/locked/lock +0 -0
  30. data/test/vaspdir/not-yet/INCAR +28 -0
  31. data/test/vaspdir/not-yet/KPOINTS +6 -0
  32. data/test/vaspdir/not-yet/POSCAR +12 -0
  33. data/test/vaspdir/not-yet/POTCAR +16 -0
  34. data/test/vaspdir/started/CONTCAR +17 -0
  35. data/test/vaspdir/started/INCAR +27 -0
  36. data/test/vaspdir/started/KPOINTS +6 -0
  37. data/test/vaspdir/started/OUTCAR +1028 -0
  38. data/test/vaspdir/started/POSCAR +12 -0
  39. data/test/vaspdir/started/POTCAR +16 -0
  40. data/test/vaspdir/started/lock +0 -0
  41. data/vasputils.gemspec +27 -3
  42. metadata +48 -23
data/test/vaspdir/started/POSCAR ADDED
@@ -0,0 +1,12 @@
1
+ Untitled (VASP)
2
+ 1.00000000000000
3
+ 3.6509999999999998 0.0000000000000000 0.0000000000000000
4
+ -1.8254999999999919 3.1618587492169889 0.0000000000000000
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+ 0.0000000000000000 0.0000000000000000 3.8879999999999999
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+ 3 1
7
+ Selective dynamics
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+ Direct
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+ 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T
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+ 0.3333333333333333 0.6666666666666666 0.0000000000000000 T T T
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+ 0.6666666666666666 0.3333333333333333 0.0000000000000000 T T T
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+ 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
data/test/vaspdir/started/POTCAR ADDED
@@ -0,0 +1,16 @@
1
+ PAW_GGA Li_sv 23Jan2001
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+ 3.00000000000000000
3
+ parameters from PSCTR are:
4
+ VRHFIN =Li: 1s2s2p
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+ LEXCH = 91
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+ EATOM = 203.0979 eV, 14.9273 Ry
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+
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+ TITEL = PAW_GGA Li_sv 23Jan2001
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+ PAW_GGA N 31May2000
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+ 5.00000000000000000
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+ parameters from PSCTR are:
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+ VRHFIN =N: s2p3
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+ LEXCH = 91
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+ EATOM = 265.0126 eV, 19.4779 Ry
15
+
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+ TITEL = PAW_GGA N 31May2000
data/test/vaspdir/started/lock ADDED
File without changes
data/vasputils.gemspec CHANGED
@@ -5,14 +5,14 @@
5
5
 
6
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  Gem::Specification.new do |s|
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  s.name = "vasputils"
8
- s.version = "0.0.1"
8
+ s.version = "0.0.2"
9
9
 
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  s.required_rubygems_version = Gem::Requirement.new(">= 0") if s.respond_to? :required_rubygems_version=
11
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  s.authors = ["ippei94da"]
12
- s.date = "2012-04-23"
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+ s.date = "2012-04-30"
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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."
14
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  s.email = "ippei94da@gmail.com"
15
- s.executables = ["addVolumeToten.rb", "latticeconstants", "lsvaspdir", "lsvaspseries", "repeatvasp", "symposcar"]
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+ s.executables = ["addVolumeToten.rb", "latticeconstants", "lsvaspdir", "lsvaspseries", "qsubvasp", "repeatvasp", "symposcar"]
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  s.extra_rdoc_files = [
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  "LICENSE.txt",
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  "README.rdoc"
@@ -28,6 +28,7 @@ Gem::Specification.new do |s|
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  "bin/latticeconstants",
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  "bin/lsvaspdir",
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  "bin/lsvaspseries",
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+ "bin/qsubvasp",
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  "bin/repeatvasp",
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  "bin/symposcar",
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  "lib/vasputils.rb",
@@ -107,6 +108,13 @@ Gem::Specification.new do |s|
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  "test/test_poscar.rb",
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  "test/test_potcar.rb",
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  "test/test_vaspdir.rb",
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+ "test/vaspdir/finished/CONTCAR",
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+ "test/vaspdir/finished/INCAR",
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+ "test/vaspdir/finished/KPOINTS",
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+ "test/vaspdir/finished/OUTCAR",
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+ "test/vaspdir/finished/POSCAR",
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+ "test/vaspdir/finished/POTCAR",
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+ "test/vaspdir/finished/lock",
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  "test/vaspdir/lack-INCAR/KPOINTS",
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  "test/vaspdir/lack-INCAR/POSCAR",
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  "test/vaspdir/lack-INCAR/POTCAR",
@@ -119,6 +127,22 @@ Gem::Specification.new do |s|
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  "test/vaspdir/lack-POTCAR/INCAR",
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  "test/vaspdir/lack-POTCAR/KPOINTS",
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  "test/vaspdir/lack-POTCAR/POSCAR",
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+ "test/vaspdir/locked/INCAR",
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+ "test/vaspdir/locked/KPOINTS",
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+ "test/vaspdir/locked/POSCAR",
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+ "test/vaspdir/locked/POTCAR",
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+ "test/vaspdir/locked/lock",
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+ "test/vaspdir/not-yet/INCAR",
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+ "test/vaspdir/not-yet/KPOINTS",
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+ "test/vaspdir/not-yet/POSCAR",
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+ "test/vaspdir/not-yet/POTCAR",
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+ "test/vaspdir/started/CONTCAR",
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+ "test/vaspdir/started/INCAR",
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+ "test/vaspdir/started/KPOINTS",
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+ "test/vaspdir/started/OUTCAR",
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+ "test/vaspdir/started/POSCAR",
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+ "test/vaspdir/started/POTCAR",
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+ "test/vaspdir/started/lock",
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  "vasputils.gemspec"
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  ]
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  s.homepage = "http://github.com/ippei94da/vasputils"
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: 0.0.1
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+ version: 0.0.2
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  prerelease:
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  platform: ruby
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  authors:
@@ -9,11 +9,11 @@ authors:
9
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  autorequire:
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  bindir: bin
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  cert_chain: []
12
- date: 2012-04-23 00:00:00.000000000 Z
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+ date: 2012-04-30 00:00:00.000000000 Z
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  dependencies:
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  - !ruby/object:Gem::Dependency
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  name: rdoc
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- requirement: &78434910 !ruby/object:Gem::Requirement
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+ requirement: &79348190 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
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  - - ~>
@@ -21,10 +21,10 @@ dependencies:
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  version: '3.12'
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  type: :development
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  prerelease: false
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- version_requirements: *78434910
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+ version_requirements: *79348190
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  - !ruby/object:Gem::Dependency
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  name: bundler
27
- requirement: &78434520 !ruby/object:Gem::Requirement
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+ requirement: &79347290 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
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  - - ~>
@@ -32,10 +32,10 @@ dependencies:
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  version: 1.1.3
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  type: :development
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  prerelease: false
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- version_requirements: *78434520
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+ version_requirements: *79347290
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  - !ruby/object:Gem::Dependency
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  name: jeweler
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- requirement: &78433940 !ruby/object:Gem::Requirement
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+ requirement: &79346290 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
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  - - ~>
@@ -43,10 +43,10 @@ dependencies:
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  version: 1.8.3
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  type: :development
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  prerelease: false
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- version_requirements: *78433940
46
+ version_requirements: *79346290
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  - !ruby/object:Gem::Dependency
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  name: simplecov
49
- requirement: &78433510 !ruby/object:Gem::Requirement
49
+ requirement: &80318930 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
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  - - ! '>='
@@ -54,10 +54,10 @@ dependencies:
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  version: '0'
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  type: :development
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  prerelease: false
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- version_requirements: *78433510
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+ version_requirements: *80318930
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  - !ruby/object:Gem::Dependency
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  name: crystalcell
60
- requirement: &78433020 !ruby/object:Gem::Requirement
60
+ requirement: &80317330 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
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  - - ! '>='
@@ -65,10 +65,10 @@ dependencies:
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  version: 0.0.0
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  type: :development
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  prerelease: false
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- version_requirements: *78433020
68
+ version_requirements: *80317330
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  - !ruby/object:Gem::Dependency
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  name: mageo
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- requirement: &78432510 !ruby/object:Gem::Requirement
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+ requirement: &80315580 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
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  - - ! '>='
@@ -76,10 +76,10 @@ dependencies:
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  version: 0.0.0
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  type: :development
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  prerelease: false
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- version_requirements: *78432510
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+ version_requirements: *80315580
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  - !ruby/object:Gem::Dependency
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  name: malge
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- requirement: &78431890 !ruby/object:Gem::Requirement
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+ requirement: &80314660 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
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  - - ! '>='
@@ -87,10 +87,10 @@ dependencies:
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  version: 0.0.1
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  type: :development
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  prerelease: false
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- version_requirements: *78431890
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+ version_requirements: *80314660
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  - !ruby/object:Gem::Dependency
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  name: maset
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- requirement: &78431210 !ruby/object:Gem::Requirement
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+ requirement: &80313910 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
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  - - ! '>='
@@ -98,10 +98,10 @@ dependencies:
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  version: 0.0.0
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  type: :development
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  prerelease: false
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- version_requirements: *78431210
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+ version_requirements: *80313910
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  - !ruby/object:Gem::Dependency
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  name: comana
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- requirement: &78456380 !ruby/object:Gem::Requirement
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+ requirement: &80313440 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
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  - - ! '>='
@@ -109,10 +109,10 @@ dependencies:
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  version: 0.0.4
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  type: :development
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  prerelease: false
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- version_requirements: *78456380
112
+ version_requirements: *80313440
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  - !ruby/object:Gem::Dependency
114
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  name: builtinextension
115
- requirement: &78456020 !ruby/object:Gem::Requirement
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+ requirement: &80312760 !ruby/object:Gem::Requirement
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  none: false
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  requirements:
118
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  - - ! '>='
@@ -120,7 +120,7 @@ dependencies:
120
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  version: 0.0.3
121
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  type: :development
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  prerelease: false
123
- version_requirements: *78456020
123
+ version_requirements: *80312760
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  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
@@ -129,6 +129,7 @@ executables:
129
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  - latticeconstants
130
130
  - lsvaspdir
131
131
  - lsvaspseries
132
+ - qsubvasp
132
133
  - repeatvasp
133
134
  - symposcar
134
135
  extensions: []
@@ -146,6 +147,7 @@ files:
146
147
  - bin/latticeconstants
147
148
  - bin/lsvaspdir
148
149
  - bin/lsvaspseries
150
+ - bin/qsubvasp
149
151
  - bin/repeatvasp
150
152
  - bin/symposcar
151
153
  - lib/vasputils.rb
@@ -225,6 +227,13 @@ files:
225
227
  - test/test_poscar.rb
226
228
  - test/test_potcar.rb
227
229
  - test/test_vaspdir.rb
230
+ - test/vaspdir/finished/CONTCAR
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+ - test/vaspdir/finished/INCAR
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+ - test/vaspdir/finished/KPOINTS
233
+ - test/vaspdir/finished/OUTCAR
234
+ - test/vaspdir/finished/POSCAR
235
+ - test/vaspdir/finished/POTCAR
236
+ - test/vaspdir/finished/lock
228
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  - test/vaspdir/lack-INCAR/KPOINTS
229
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  - test/vaspdir/lack-INCAR/POSCAR
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  - test/vaspdir/lack-INCAR/POTCAR
@@ -237,6 +246,22 @@ files:
237
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  - test/vaspdir/lack-POTCAR/INCAR
238
247
  - test/vaspdir/lack-POTCAR/KPOINTS
239
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  - test/vaspdir/lack-POTCAR/POSCAR
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+ - test/vaspdir/locked/INCAR
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+ - test/vaspdir/locked/KPOINTS
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+ - test/vaspdir/locked/POSCAR
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+ - test/vaspdir/locked/POTCAR
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+ - test/vaspdir/locked/lock
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+ - test/vaspdir/not-yet/INCAR
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+ - test/vaspdir/not-yet/KPOINTS
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+ - test/vaspdir/not-yet/POSCAR
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+ - test/vaspdir/not-yet/POTCAR
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+ - test/vaspdir/started/CONTCAR
259
+ - test/vaspdir/started/INCAR
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+ - test/vaspdir/started/KPOINTS
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+ - test/vaspdir/started/OUTCAR
262
+ - test/vaspdir/started/POSCAR
263
+ - test/vaspdir/started/POTCAR
264
+ - test/vaspdir/started/lock
240
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  - vasputils.gemspec
241
266
  homepage: http://github.com/ippei94da/vasputils
242
267
  licenses:
@@ -253,7 +278,7 @@ required_ruby_version: !ruby/object:Gem::Requirement
253
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  version: '0'
254
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  segments:
255
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  - 0
256
- hash: -47999919
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+ hash: 196383949
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  required_rubygems_version: !ruby/object:Gem::Requirement
258
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  none: false
259
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  requirements: