vasputils 0.0.1 → 0.0.2

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
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
5
+ 0.0000000000000000 0.0000000000000000 3.8879999999999999
6
+ 3 1
7
+ Selective dynamics
8
+ Direct
9
+ 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T
10
+ 0.3333333333333333 0.6666666666666666 0.0000000000000000 T T T
11
+ 0.6666666666666666 0.3333333333333333 0.0000000000000000 T T T
12
+ 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
2
+ 3.00000000000000000
3
+ parameters from PSCTR are:
4
+ VRHFIN =Li: 1s2s2p
5
+ LEXCH = 91
6
+ EATOM = 203.0979 eV, 14.9273 Ry
7
+
8
+ TITEL = PAW_GGA Li_sv 23Jan2001
9
+ PAW_GGA N 31May2000
10
+ 5.00000000000000000
11
+ parameters from PSCTR are:
12
+ VRHFIN =N: s2p3
13
+ LEXCH = 91
14
+ EATOM = 265.0126 eV, 19.4779 Ry
15
+
16
+ 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|
7
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  s.name = "vasputils"
8
- s.version = "0.0.1"
8
+ s.version = "0.0.2"
9
9
 
10
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  s.required_rubygems_version = Gem::Requirement.new(">= 0") if s.respond_to? :required_rubygems_version=
11
11
  s.authors = ["ippei94da"]
12
- s.date = "2012-04-23"
12
+ s.date = "2012-04-30"
13
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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"]
15
+ s.executables = ["addVolumeToten.rb", "latticeconstants", "lsvaspdir", "lsvaspseries", "qsubvasp", "repeatvasp", "symposcar"]
16
16
  s.extra_rdoc_files = [
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17
  "LICENSE.txt",
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  "README.rdoc"
@@ -28,6 +28,7 @@ Gem::Specification.new do |s|
28
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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",
111
+ "test/vaspdir/finished/CONTCAR",
112
+ "test/vaspdir/finished/INCAR",
113
+ "test/vaspdir/finished/KPOINTS",
114
+ "test/vaspdir/finished/OUTCAR",
115
+ "test/vaspdir/finished/POSCAR",
116
+ "test/vaspdir/finished/POTCAR",
117
+ "test/vaspdir/finished/lock",
110
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  "test/vaspdir/lack-INCAR/KPOINTS",
111
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  "test/vaspdir/lack-INCAR/POSCAR",
112
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  "test/vaspdir/lack-INCAR/POTCAR",
@@ -119,6 +127,22 @@ Gem::Specification.new do |s|
119
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  "test/vaspdir/lack-POTCAR/INCAR",
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  "test/vaspdir/lack-POTCAR/KPOINTS",
121
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  "test/vaspdir/lack-POTCAR/POSCAR",
130
+ "test/vaspdir/locked/INCAR",
131
+ "test/vaspdir/locked/KPOINTS",
132
+ "test/vaspdir/locked/POSCAR",
133
+ "test/vaspdir/locked/POTCAR",
134
+ "test/vaspdir/locked/lock",
135
+ "test/vaspdir/not-yet/INCAR",
136
+ "test/vaspdir/not-yet/KPOINTS",
137
+ "test/vaspdir/not-yet/POSCAR",
138
+ "test/vaspdir/not-yet/POTCAR",
139
+ "test/vaspdir/started/CONTCAR",
140
+ "test/vaspdir/started/INCAR",
141
+ "test/vaspdir/started/KPOINTS",
142
+ "test/vaspdir/started/OUTCAR",
143
+ "test/vaspdir/started/POSCAR",
144
+ "test/vaspdir/started/POTCAR",
145
+ "test/vaspdir/started/lock",
122
146
  "vasputils.gemspec"
123
147
  ]
124
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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
4
+ version: 0.0.2
5
5
  prerelease:
6
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  platform: ruby
7
7
  authors:
@@ -9,11 +9,11 @@ authors:
9
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  autorequire:
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  bindir: bin
11
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  cert_chain: []
12
- date: 2012-04-23 00:00:00.000000000 Z
12
+ date: 2012-04-30 00:00:00.000000000 Z
13
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  dependencies:
14
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  - !ruby/object:Gem::Dependency
15
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  name: rdoc
16
- requirement: &78434910 !ruby/object:Gem::Requirement
16
+ requirement: &79348190 !ruby/object:Gem::Requirement
17
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  none: false
18
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  requirements:
19
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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
24
- 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:
30
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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
47
47
  - !ruby/object:Gem::Dependency
48
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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:
52
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  - - ! '>='
@@ -54,10 +54,10 @@ dependencies:
54
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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
58
58
  - !ruby/object:Gem::Dependency
59
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  name: crystalcell
60
- requirement: &78433020 !ruby/object:Gem::Requirement
60
+ requirement: &80317330 !ruby/object:Gem::Requirement
61
61
  none: false
62
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  requirements:
63
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  - - ! '>='
@@ -65,10 +65,10 @@ dependencies:
65
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  version: 0.0.0
66
66
  type: :development
67
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  prerelease: false
68
- version_requirements: *78433020
68
+ version_requirements: *80317330
69
69
  - !ruby/object:Gem::Dependency
70
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  name: mageo
71
- requirement: &78432510 !ruby/object:Gem::Requirement
71
+ requirement: &80315580 !ruby/object:Gem::Requirement
72
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  none: false
73
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  requirements:
74
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  - - ! '>='
@@ -76,10 +76,10 @@ dependencies:
76
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  version: 0.0.0
77
77
  type: :development
78
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  prerelease: false
79
- version_requirements: *78432510
79
+ version_requirements: *80315580
80
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  - !ruby/object:Gem::Dependency
81
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  name: malge
82
- requirement: &78431890 !ruby/object:Gem::Requirement
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+ requirement: &80314660 !ruby/object:Gem::Requirement
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  none: false
84
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  requirements:
85
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  - - ! '>='
@@ -87,10 +87,10 @@ dependencies:
87
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  version: 0.0.1
88
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  type: :development
89
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  prerelease: false
90
- version_requirements: *78431890
90
+ version_requirements: *80314660
91
91
  - !ruby/object:Gem::Dependency
92
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  name: maset
93
- requirement: &78431210 !ruby/object:Gem::Requirement
93
+ requirement: &80313910 !ruby/object:Gem::Requirement
94
94
  none: false
95
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  requirements:
96
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  - - ! '>='
@@ -98,10 +98,10 @@ dependencies:
98
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  version: 0.0.0
99
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  type: :development
100
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  prerelease: false
101
- version_requirements: *78431210
101
+ version_requirements: *80313910
102
102
  - !ruby/object:Gem::Dependency
103
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  name: comana
104
- requirement: &78456380 !ruby/object:Gem::Requirement
104
+ requirement: &80313440 !ruby/object:Gem::Requirement
105
105
  none: false
106
106
  requirements:
107
107
  - - ! '>='
@@ -109,10 +109,10 @@ dependencies:
109
109
  version: 0.0.4
110
110
  type: :development
111
111
  prerelease: false
112
- version_requirements: *78456380
112
+ version_requirements: *80313440
113
113
  - !ruby/object:Gem::Dependency
114
114
  name: builtinextension
115
- requirement: &78456020 !ruby/object:Gem::Requirement
115
+ requirement: &80312760 !ruby/object:Gem::Requirement
116
116
  none: false
117
117
  requirements:
118
118
  - - ! '>='
@@ -120,7 +120,7 @@ dependencies:
120
120
  version: 0.0.3
121
121
  type: :development
122
122
  prerelease: false
123
- version_requirements: *78456020
123
+ version_requirements: *80312760
124
124
  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
129
  - 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
231
+ - test/vaspdir/finished/INCAR
232
+ - 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
237
  - test/vaspdir/lack-INCAR/KPOINTS
229
238
  - test/vaspdir/lack-INCAR/POSCAR
230
239
  - test/vaspdir/lack-INCAR/POTCAR
@@ -237,6 +246,22 @@ files:
237
246
  - test/vaspdir/lack-POTCAR/INCAR
238
247
  - test/vaspdir/lack-POTCAR/KPOINTS
239
248
  - test/vaspdir/lack-POTCAR/POSCAR
249
+ - test/vaspdir/locked/INCAR
250
+ - test/vaspdir/locked/KPOINTS
251
+ - test/vaspdir/locked/POSCAR
252
+ - test/vaspdir/locked/POTCAR
253
+ - test/vaspdir/locked/lock
254
+ - test/vaspdir/not-yet/INCAR
255
+ - test/vaspdir/not-yet/KPOINTS
256
+ - test/vaspdir/not-yet/POSCAR
257
+ - test/vaspdir/not-yet/POTCAR
258
+ - test/vaspdir/started/CONTCAR
259
+ - test/vaspdir/started/INCAR
260
+ - test/vaspdir/started/KPOINTS
261
+ - test/vaspdir/started/OUTCAR
262
+ - test/vaspdir/started/POSCAR
263
+ - test/vaspdir/started/POTCAR
264
+ - test/vaspdir/started/lock
240
265
  - 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
278
  version: '0'
254
279
  segments:
255
280
  - 0
256
- hash: -47999919
281
+ hash: 196383949
257
282
  required_rubygems_version: !ruby/object:Gem::Requirement
258
283
  none: false
259
284
  requirements: