vasputils 0.1.4 → 0.1.5

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 (17) hide show
  1. checksums.yaml +4 -4
  2. data/CHANGES +6 -1
  3. data/VERSION +1 -1
  4. data/lib/vasputils/vasprunxml.rb +44 -0
  5. data/test/{test_incar.rb → incar/test_incar.rb} +0 -0
  6. data/test/{test_kpoints.rb → kpoints/test_kpoints.rb} +0 -0
  7. data/test/{test_outcar.rb → outcar/test_outcar.rb} +0 -0
  8. data/test/{test_poscar.rb → poscar/test_poscar.rb} +0 -0
  9. data/test/{test_potcar.rb → potcar/test_potcar.rb} +0 -0
  10. data/test/{test_potcar_concatenater.rb → potcar/test_potcar_concatenater.rb} +0 -0
  11. data/test/{test_vaspdir.rb → vaspdir/test_vaspdir.rb} +0 -0
  12. data/test/{test_vaspebmdir.rb → vaspebmdir/test_vaspebmdir.rb} +0 -0
  13. data/test/{test_vaspgeometryoptimizer.rb → vaspgeometryoptimizer/test_vaspgeometryoptimizer.rb} +0 -0
  14. data/test/vasprunxml/P-1.xml +19234 -0
  15. data/test/{test_vasprunxml.rb → vasprunxml/test_vasprunxml.rb} +39 -0
  16. data/vasputils.gemspec +14 -13
  17. metadata +13 -12
data/test/{test_vasprunxml.rb → vasprunxml/test_vasprunxml.rb} RENAMED
@@ -143,6 +143,45 @@ class TC_VasprunXml < Test::Unit::TestCase
143
143
  assert_equal(-4.40063677, results[4])
144
144
  end
145
145
 
146
+ def test_calculation_basis
147
+ v = VaspUtils::VasprunXml.load_file('test/vasprunxml/P-1.xml')
148
+ results = v.calculation_basis
149
+ assert_equal(100, results.size)
150
+ assert_equal(
151
+ [ [ 5.46899986, 0.00000000, 0.00000000],
152
+ [ -1.74915164, 9.50235270, 0.00000000],
153
+ [ -2.23197985, -1.92643023, 14.02443236],
154
+ ],
155
+ results[0]
156
+ )
157
+ assert_equal(
158
+ [ [ 5.40956519, -0.00945616, -0.00482282],
159
+ [ -1.74657312, 9.66179824, -0.01002973],
160
+ [ -2.21676384, -1.97136374, 14.19879844],
161
+ ],
162
+ results[1]
163
+ )
164
+ assert_equal(
165
+ [ [ 4.47641358, -0.16679058, 0.40905180],
166
+ [ -1.81434021, 10.68263862, -0.18256841],
167
+ [ -0.18061392, -2.30429722, 15.63276550],
168
+ ],
169
+ results[99]
170
+ )
171
+ end
172
+
173
+ def test_elements
174
+ assert_equal( ["Ag", "Ag", "I ", "I "], @v00.elements)
175
+ end
176
+
177
+ def test_calculation_cells
178
+ v = VaspUtils::VasprunXml.load_file('test/vasprunxml/P-1.xml')
179
+ results = v.calculation_cells
180
+ assert_equal(100, results.size)
181
+ assert_equal(CrystalCell::Cell, results[0].class)
182
+ #pp results
183
+ end
184
+
146
185
 
147
186
 
148
187
  end
data/vasputils.gemspec CHANGED
@@ -2,16 +2,16 @@
2
2
  # DO NOT EDIT THIS FILE DIRECTLY
3
3
  # Instead, edit Jeweler::Tasks in Rakefile, and run 'rake gemspec'
4
4
  # -*- encoding: utf-8 -*-
5
- # stub: vasputils 0.1.4 ruby lib
5
+ # stub: vasputils 0.1.5 ruby lib
6
6
 
7
7
  Gem::Specification.new do |s|
8
8
  s.name = "vasputils"
9
- s.version = "0.1.4"
9
+ s.version = "0.1.5"
10
10
 
11
11
  s.required_rubygems_version = Gem::Requirement.new(">= 0") if s.respond_to? :required_rubygems_version=
12
12
  s.require_paths = ["lib"]
13
13
  s.authors = ["ippei94da"]
14
- s.date = "2016-05-09"
14
+ s.date = "2016-05-11"
15
15
  s.description = "This gem provides parsers for some of input and output files for VASP.\n This will provide support command for computations."
16
16
  s.email = "ippei94da@gmail.com"
17
17
  s.executables = ["incar", "kpoints", "poscar", "potcar", "vaspdir", "vaspgeomopt", "vasprunxml"]
@@ -252,15 +252,18 @@ Gem::Specification.new do |s|
252
252
  "test/incar/INCAR.01",
253
253
  "test/incar/dot.vasputils",
254
254
  "test/incar/test.vasputils",
255
+ "test/incar/test_incar.rb",
255
256
  "test/kpoints/bench.Hg",
256
257
  "test/kpoints/g123-456",
257
258
  "test/kpoints/m123-456",
259
+ "test/kpoints/test_kpoints.rb",
258
260
  "test/outcar/01-03-INT.OUTCAR",
259
261
  "test/outcar/01-13-FIN.OUTCAR",
260
262
  "test/outcar/02-05-FIN.OUTCAR",
261
263
  "test/outcar/03-05-FIN.OUTCAR",
262
264
  "test/outcar/10-01-FIN.OUTCAR",
263
265
  "test/outcar/bench.Hg.OUTCAR",
266
+ "test/outcar/test_outcar.rb",
264
267
  "test/poscar/LiF.poscar",
265
268
  "test/poscar/NOT_POSCAR",
266
269
  "test/poscar/POSCAR.01",
@@ -277,6 +280,7 @@ Gem::Specification.new do |s|
277
280
  "test/poscar/symmetry/tetragonal/POSCAR",
278
281
  "test/poscar/symmetry/triclinic/POSCAR",
279
282
  "test/poscar/symmetry/trigonal/POSCAR",
283
+ "test/poscar/test_poscar.rb",
280
284
  "test/poscarparser/POSCAR.00",
281
285
  "test/poscarparser/POSCAR.01",
282
286
  "test/potcar/POTCAR",
@@ -590,6 +594,8 @@ Gem::Specification.new do |s|
590
594
  "test/potcar/dummy/Zr_sv_GW/POTCAR",
591
595
  "test/potcar/dummy/data_base/POTCAR",
592
596
  "test/potcar/test.vasputils",
597
+ "test/potcar/test_potcar.rb",
598
+ "test/potcar/test_potcar_concatenater.rb",
593
599
  "test/procar/La.PROCAR",
594
600
  "test/procar/Si-all-fermi1.0.out",
595
601
  "test/procar/Si-all-occupancy.out",
@@ -603,17 +609,7 @@ Gem::Specification.new do |s|
603
609
  "test/repeatVasp/Iter2-Nsw2.00/POTCAR",
604
610
  "test/repeatVasp/test.sh",
605
611
  "test/setting/dot.vasputils",
606
- "test/test_incar.rb",
607
- "test/test_kpoints.rb",
608
- "test/test_outcar.rb",
609
- "test/test_poscar.rb",
610
- "test/test_potcar.rb",
611
- "test/test_potcar_concatenater.rb",
612
612
  "test/test_setting.rb",
613
- "test/test_vaspdir.rb",
614
- "test/test_vaspebmdir.rb",
615
- "test/test_vaspgeometryoptimizer.rb",
616
- "test/test_vasprunxml.rb",
617
613
  "test/test_xdatcar.rb",
618
614
  "test/vaspcelloptimizer/00-after/cellopt00/INCAR",
619
615
  "test/vaspcelloptimizer/00-after/cellopt00/KPOINTS",
@@ -663,6 +659,7 @@ Gem::Specification.new do |s|
663
659
  "test/vaspdir/started/OUTCAR",
664
660
  "test/vaspdir/started/POSCAR",
665
661
  "test/vaspdir/started/POTCAR",
662
+ "test/vaspdir/test_vaspdir.rb",
666
663
  "test/vaspebmdir/ebm16-08/00/POSCAR",
667
664
  "test/vaspebmdir/ebm16-08/01/POSCAR",
668
665
  "test/vaspebmdir/ebm16-08/02/POSCAR",
@@ -671,6 +668,7 @@ Gem::Specification.new do |s|
671
668
  "test/vaspebmdir/ebm16-08/POTCAR",
672
669
  "test/vaspebmdir/findinputfiles/geomopt00/INCAR",
673
670
  "test/vaspebmdir/findinputfiles/geomopt01/INCAR",
671
+ "test/vaspebmdir/test_vaspebmdir.rb",
674
672
  "test/vaspgeometryoptimizer/ended-Iter1/geomopt00/CONTCAR",
675
673
  "test/vaspgeometryoptimizer/ended-Iter1/geomopt00/INCAR",
676
674
  "test/vaspgeometryoptimizer/ended-Iter1/geomopt00/KPOINTS",
@@ -841,6 +839,7 @@ Gem::Specification.new do |s|
841
839
  "test/vaspgeometryoptimizer/started/geomopt00/KPOINTS",
842
840
  "test/vaspgeometryoptimizer/started/geomopt00/POSCAR",
843
841
  "test/vaspgeometryoptimizer/started/geomopt00/POTCAR",
842
+ "test/vaspgeometryoptimizer/test_vaspgeometryoptimizer.rb",
844
843
  "test/vaspgeometryoptimizer/till01/geomopt00/CONTCAR",
845
844
  "test/vaspgeometryoptimizer/till01/geomopt00/INCAR",
846
845
  "test/vaspgeometryoptimizer/till01/geomopt00/KPOINTS",
@@ -852,9 +851,11 @@ Gem::Specification.new do |s|
852
851
  "test/vaspgeometryoptimizer/till01/geomopt01/POSCAR",
853
852
  "test/vaspgeometryoptimizer/till01/geomopt01/POTCAR",
854
853
  "test/vasprunxml/La.xml",
854
+ "test/vasprunxml/P-1.xml",
855
855
  "test/vasprunxml/dos.xml",
856
856
  "test/vasprunxml/geomopt.xml",
857
857
  "test/vasprunxml/singlepoint.xml",
858
+ "test/vasprunxml/test_vasprunxml.rb",
858
859
  "test/xdatcar/XDATCAR",
859
860
  "vasputils.gemspec"
860
861
  ]
metadata CHANGED
@@ -1,14 +1,14 @@
1
1
  --- !ruby/object:Gem::Specification
2
2
  name: vasputils
3
3
  version: !ruby/object:Gem::Version
4
- version: 0.1.4
4
+ version: 0.1.5
5
5
  platform: ruby
6
6
  authors:
7
7
  - ippei94da
8
8
  autorequire:
9
9
  bindir: bin
10
10
  cert_chain: []
11
- date: 2016-05-09 00:00:00.000000000 Z
11
+ date: 2016-05-11 00:00:00.000000000 Z
12
12
  dependencies:
13
13
  - !ruby/object:Gem::Dependency
14
14
  name: test-unit
@@ -441,15 +441,18 @@ files:
441
441
  - test/incar/INCAR.01
442
442
  - test/incar/dot.vasputils
443
443
  - test/incar/test.vasputils
444
+ - test/incar/test_incar.rb
444
445
  - test/kpoints/bench.Hg
445
446
  - test/kpoints/g123-456
446
447
  - test/kpoints/m123-456
448
+ - test/kpoints/test_kpoints.rb
447
449
  - test/outcar/01-03-INT.OUTCAR
448
450
  - test/outcar/01-13-FIN.OUTCAR
449
451
  - test/outcar/02-05-FIN.OUTCAR
450
452
  - test/outcar/03-05-FIN.OUTCAR
451
453
  - test/outcar/10-01-FIN.OUTCAR
452
454
  - test/outcar/bench.Hg.OUTCAR
455
+ - test/outcar/test_outcar.rb
453
456
  - test/poscar/LiF.poscar
454
457
  - test/poscar/NOT_POSCAR
455
458
  - test/poscar/POSCAR.01
@@ -466,6 +469,7 @@ files:
466
469
  - test/poscar/symmetry/tetragonal/POSCAR
467
470
  - test/poscar/symmetry/triclinic/POSCAR
468
471
  - test/poscar/symmetry/trigonal/POSCAR
472
+ - test/poscar/test_poscar.rb
469
473
  - test/poscarparser/POSCAR.00
470
474
  - test/poscarparser/POSCAR.01
471
475
  - test/potcar/POTCAR
@@ -779,6 +783,8 @@ files:
779
783
  - test/potcar/dummy/Zr_sv_GW/POTCAR
780
784
  - test/potcar/dummy/data_base/POTCAR
781
785
  - test/potcar/test.vasputils
786
+ - test/potcar/test_potcar.rb
787
+ - test/potcar/test_potcar_concatenater.rb
782
788
  - test/procar/La.PROCAR
783
789
  - test/procar/Si-all-fermi1.0.out
784
790
  - test/procar/Si-all-occupancy.out
@@ -792,17 +798,7 @@ files:
792
798
  - test/repeatVasp/Iter2-Nsw2.00/POTCAR
793
799
  - test/repeatVasp/test.sh
794
800
  - test/setting/dot.vasputils
795
- - test/test_incar.rb
796
- - test/test_kpoints.rb
797
- - test/test_outcar.rb
798
- - test/test_poscar.rb
799
- - test/test_potcar.rb
800
- - test/test_potcar_concatenater.rb
801
801
  - test/test_setting.rb
802
- - test/test_vaspdir.rb
803
- - test/test_vaspebmdir.rb
804
- - test/test_vaspgeometryoptimizer.rb
805
- - test/test_vasprunxml.rb
806
802
  - test/test_xdatcar.rb
807
803
  - test/vaspcelloptimizer/00-after/cellopt00/INCAR
808
804
  - test/vaspcelloptimizer/00-after/cellopt00/KPOINTS
@@ -852,6 +848,7 @@ files:
852
848
  - test/vaspdir/started/OUTCAR
853
849
  - test/vaspdir/started/POSCAR
854
850
  - test/vaspdir/started/POTCAR
851
+ - test/vaspdir/test_vaspdir.rb
855
852
  - test/vaspebmdir/ebm16-08/00/POSCAR
856
853
  - test/vaspebmdir/ebm16-08/01/POSCAR
857
854
  - test/vaspebmdir/ebm16-08/02/POSCAR
@@ -860,6 +857,7 @@ files:
860
857
  - test/vaspebmdir/ebm16-08/POTCAR
861
858
  - test/vaspebmdir/findinputfiles/geomopt00/INCAR
862
859
  - test/vaspebmdir/findinputfiles/geomopt01/INCAR
860
+ - test/vaspebmdir/test_vaspebmdir.rb
863
861
  - test/vaspgeometryoptimizer/ended-Iter1/geomopt00/CONTCAR
864
862
  - test/vaspgeometryoptimizer/ended-Iter1/geomopt00/INCAR
865
863
  - test/vaspgeometryoptimizer/ended-Iter1/geomopt00/KPOINTS
@@ -1030,6 +1028,7 @@ files:
1030
1028
  - test/vaspgeometryoptimizer/started/geomopt00/KPOINTS
1031
1029
  - test/vaspgeometryoptimizer/started/geomopt00/POSCAR
1032
1030
  - test/vaspgeometryoptimizer/started/geomopt00/POTCAR
1031
+ - test/vaspgeometryoptimizer/test_vaspgeometryoptimizer.rb
1033
1032
  - test/vaspgeometryoptimizer/till01/geomopt00/CONTCAR
1034
1033
  - test/vaspgeometryoptimizer/till01/geomopt00/INCAR
1035
1034
  - test/vaspgeometryoptimizer/till01/geomopt00/KPOINTS
@@ -1041,9 +1040,11 @@ files:
1041
1040
  - test/vaspgeometryoptimizer/till01/geomopt01/POSCAR
1042
1041
  - test/vaspgeometryoptimizer/till01/geomopt01/POTCAR
1043
1042
  - test/vasprunxml/La.xml
1043
+ - test/vasprunxml/P-1.xml
1044
1044
  - test/vasprunxml/dos.xml
1045
1045
  - test/vasprunxml/geomopt.xml
1046
1046
  - test/vasprunxml/singlepoint.xml
1047
+ - test/vasprunxml/test_vasprunxml.rb
1047
1048
  - test/xdatcar/XDATCAR
1048
1049
  - vasputils.gemspec
1049
1050
  homepage: http://github.com/ippei94da/vasputils