vasputils 0.0.0 → 0.0.1

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 (114) hide show
  1. data/Gemfile +1 -0
  2. data/Rakefile +1 -1
  3. data/bin/lsvaspdir +4 -1
  4. data/lib/vasputils/poscar.rb +0 -0
  5. data/lib/vasputils/vaspdir.rb +257 -253
  6. data/test/test_vaspdir.rb +235 -235
  7. data/vasputils.gemspec +7 -110
  8. metadata +30 -170
  9. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/CONTCAR +0 -17
  10. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/INCAR +0 -27
  11. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/KPOINTS +0 -6
  12. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/OUTCAR +0 -1436
  13. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POSCAR +0 -12
  14. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POTCAR +0 -3151
  15. data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/lock +0 -0
  16. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/CONTCAR +0 -17
  17. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/INCAR +0 -28
  18. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/KPOINTS +0 -6
  19. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/OUTCAR +0 -1436
  20. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POSCAR +0 -12
  21. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POTCAR +0 -3151
  22. data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/lock +0 -0
  23. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/CONTCAR +0 -17
  24. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/INCAR +0 -28
  25. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/KPOINTS +0 -6
  26. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/OUTCAR +0 -1436
  27. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POSCAR +0 -12
  28. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POTCAR +0 -3151
  29. data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/lock +0 -0
  30. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/CONTCAR +0 -17
  31. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/INCAR +0 -28
  32. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/KPOINTS +0 -6
  33. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/OUTCAR +0 -1436
  34. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POSCAR +0 -12
  35. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POTCAR +0 -3151
  36. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/lock +0 -0
  37. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/CONTCAR +0 -17
  38. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/INCAR +0 -28
  39. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/KPOINTS +0 -6
  40. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/OUTCAR +0 -2602
  41. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POSCAR +0 -12
  42. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POTCAR +0 -3151
  43. data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/lock +0 -0
  44. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/CONTCAR +0 -17
  45. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/INCAR +0 -28
  46. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/KPOINTS +0 -6
  47. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/OUTCAR +0 -1436
  48. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POSCAR +0 -12
  49. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POTCAR +0 -3151
  50. data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/lock +0 -0
  51. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/CONTCAR +0 -17
  52. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/INCAR +0 -28
  53. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/KPOINTS +0 -6
  54. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/OUTCAR +0 -1436
  55. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POSCAR +0 -12
  56. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POTCAR +0 -3151
  57. data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/lock +0 -0
  58. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/CONTCAR +0 -17
  59. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/INCAR +0 -28
  60. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/KPOINTS +0 -6
  61. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/OUTCAR +0 -2025
  62. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POSCAR +0 -12
  63. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POTCAR +0 -3151
  64. data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/lock +0 -0
  65. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/CONTCAR +0 -0
  66. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/INCAR +0 -28
  67. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/KPOINTS +0 -6
  68. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/OUTCAR +0 -619
  69. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POSCAR +0 -12
  70. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POTCAR +0 -3151
  71. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/lock +0 -0
  72. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/CONTCAR +0 -17
  73. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/INCAR +0 -28
  74. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/KPOINTS +0 -6
  75. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/OUTCAR +0 -2602
  76. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POSCAR +0 -12
  77. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POTCAR +0 -3151
  78. data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/lock +0 -0
  79. data/test/vaspdir/PI/INCAR +0 -28
  80. data/test/vaspdir/PI/KPOINTS +0 -5
  81. data/test/vaspdir/PI/PI12345 +0 -0
  82. data/test/vaspdir/PI/POSCAR +0 -57
  83. data/test/vaspdir/PI/POTCAR +0 -698
  84. data/test/vaspdir/lock/INCAR +0 -28
  85. data/test/vaspdir/lock/KPOINTS +0 -5
  86. data/test/vaspdir/lock/POSCAR +0 -57
  87. data/test/vaspdir/lock/POTCAR +0 -698
  88. data/test/vaspdir/lock/lock +0 -0
  89. data/test/vaspdir/lock-PI/INCAR +0 -28
  90. data/test/vaspdir/lock-PI/KPOINTS +0 -5
  91. data/test/vaspdir/lock-PI/PI12345 +0 -0
  92. data/test/vaspdir/lock-PI/POSCAR +0 -57
  93. data/test/vaspdir/lock-PI/POTCAR +0 -698
  94. data/test/vaspdir/lock-PI/lock +0 -0
  95. data/test/vaspdir/next-try00/CONTCAR +0 -17
  96. data/test/vaspdir/next-try00/INCAR +0 -28
  97. data/test/vaspdir/next-try00/KPOINTS +0 -6
  98. data/test/vaspdir/next-try00/OUTCAR +0 -2025
  99. data/test/vaspdir/next-try00/POSCAR +0 -12
  100. data/test/vaspdir/next-try00/POTCAR +0 -3151
  101. data/test/vaspdir/next-try00/lock +0 -0
  102. data/test/vaspdir/not-yet-ISIF2/INCAR +0 -28
  103. data/test/vaspdir/not-yet-ISIF2/KPOINTS +0 -5
  104. data/test/vaspdir/not-yet-ISIF2/PI17489 +0 -2
  105. data/test/vaspdir/not-yet-ISIF2/PI17736 +0 -2
  106. data/test/vaspdir/not-yet-ISIF2/PI1858 +0 -2
  107. data/test/vaspdir/not-yet-ISIF2/PI1866 +0 -2
  108. data/test/vaspdir/not-yet-ISIF2/PI2059 +0 -2
  109. data/test/vaspdir/not-yet-ISIF2/POSCAR +0 -57
  110. data/test/vaspdir/not-yet-ISIF2/POTCAR +0 -698
  111. data/test/vaspdir/not-yet-ISIF3/INCAR +0 -28
  112. data/test/vaspdir/not-yet-ISIF3/KPOINTS +0 -5
  113. data/test/vaspdir/not-yet-ISIF3/POSCAR +0 -57
  114. data/test/vaspdir/not-yet-ISIF3/POTCAR +0 -698
data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/lock DELETED
File without changes
data/test/vaspdir/PI/INCAR DELETED
@@ -1,28 +0,0 @@
1
- # SCF input for VASP
2
-
3
- SYSTEM = Untitled (VASP)
4
- PREC = High
5
- IBRION = 2 #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
6
- NSW = 100 #maximum number of ionic steps
7
- ISIF = 2
8
- ENCUT = 400
9
- NELM = 60 #maximum number of electronic steps
10
- NELMIN = 2 #minimum number of electronic steps
11
- EDIFF = 1.0e-05
12
- EDIFFG = -0.02
13
- VOSKOWN = 1
14
- NBLOCK = 1
15
- ISPIN = 1 #1:non spin polarized, 2:spin polarized
16
- INIWAV = 1
17
- ISTART = 1
18
- ICHARG = 1
19
- LWAVE = .TRUE.
20
- LCHARG = .TRUE.
21
- ISMEAR = 0
22
- SIGMA = 0.1
23
- IALGO = 38 #38:KosugiAlgorithm, 48:RMM-DIIS
24
- #LREAL = .FALSE.
25
- LREAL = Auto #fast & not accurate
26
- NGX = 36
27
- NGY = 36
28
- NGZ = 42
data/test/vaspdir/PI/KPOINTS DELETED
@@ -1,5 +0,0 @@
1
- K dimer
2
- 1
3
- Cartesian
4
- 0.0 0.0 0.0 1.0
5
-
data/test/vaspdir/PI/PI12345 DELETED
File without changes
data/test/vaspdir/PI/POSCAR DELETED
@@ -1,57 +0,0 @@
1
- Hg: 50 Atome emty-core PP
2
- 10.797
3
- 1.000000 0.000000 0.000000
4
- 0.000000 1.000000 0.000000
5
- 0.000000 0.000000 1.000000
6
- 50
7
- Direct
8
- 0.300387 0.972562 0.679901
9
- 0.100399 0.866618 0.886586
10
- 0.423249 0.857844 0.900790
11
- 0.613554 0.944543 0.680853
12
- 0.970627 0.656315 0.884095
13
- 0.351857 0.342419 0.112772
14
- 0.322561 0.435330 0.683309
15
- 0.801257 0.977938 0.924631
16
- 0.355613 0.279208 0.451754
17
- 0.610843 0.151156 0.009135
18
- 0.664978 0.522227 0.668415
19
- 0.895048 0.463963 0.971092
20
- 0.143442 0.605562 0.116262
21
- 0.158326 0.370853 0.885693
22
- 0.529145 0.457905 0.887851
23
- 0.623846 0.898892 0.135456
24
- 0.828795 0.231410 0.139571
25
- 0.387649 0.992483 0.194004
26
- 0.290196 0.108184 0.933770
27
- 0.778191 0.980289 0.401008
28
- 0.978383 0.437601 0.269070
29
- 0.086086 0.515543 0.571579
30
- 0.644305 0.468538 0.145630
31
- 0.966275 0.219162 0.433028
32
- 0.797059 0.662811 0.149471
33
- 0.288510 0.799938 0.385229
34
- 0.288030 0.501670 0.364813
35
- 0.665728 0.713615 0.835633
36
- 0.956106 0.927573 0.104753
37
- 0.249434 0.863491 0.128942
38
- 0.431306 0.634852 0.124986
39
- 0.596244 0.739948 0.374908
40
- 0.117453 0.029291 0.402524
41
- 0.610587 0.185561 0.273152
42
- 0.460139 0.008115 0.471084
43
- 0.764721 0.260565 0.835285
44
- 0.027998 0.134521 0.918215
45
- 0.122932 0.171092 0.656118
46
- 0.697215 0.235320 0.554313
47
- 0.792514 0.499263 0.399819
48
- 0.908128 0.395570 0.648346
49
- 0.145878 0.240224 0.206085
50
- 0.541993 0.482572 0.401045
51
- 0.450011 0.684620 0.606616
52
- 0.806597 0.736448 0.597417
53
- 0.998756 0.742263 0.334617
54
- 0.261399 0.640158 0.824182
55
- 0.901735 0.975298 0.656187
56
- 0.075248 0.785818 0.587437
57
- 0.469267 0.192855 0.692567