vasputils 0.0.0 → 0.0.1

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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/lock/lock DELETED
File without changes
data/test/vaspdir/lock-PI/INCAR DELETED
@@ -1,28 +0,0 @@
1
- # SCF input for VASP
2
-
3
- SYSTEM = Untitled (VASP)
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- PREC = High
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- IBRION = 2 #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
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- NSW = 100 #maximum number of ionic steps
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- ISIF = 2
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- ENCUT = 400
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- NELM = 60 #maximum number of electronic steps
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- NELMIN = 2 #minimum number of electronic steps
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- EDIFF = 1.0e-05
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- EDIFFG = -0.02
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- VOSKOWN = 1
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- NBLOCK = 1
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- ISPIN = 1 #1:non spin polarized, 2:spin polarized
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- INIWAV = 1
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- ISTART = 1
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- ICHARG = 1
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- LWAVE = .TRUE.
20
- LCHARG = .TRUE.
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- ISMEAR = 0
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- SIGMA = 0.1
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- IALGO = 38 #38:KosugiAlgorithm, 48:RMM-DIIS
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- #LREAL = .FALSE.
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- LREAL = Auto #fast & not accurate
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- NGX = 36
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- NGY = 36
28
- NGZ = 42
data/test/vaspdir/lock-PI/KPOINTS DELETED
@@ -1,5 +0,0 @@
1
- K dimer
2
- 1
3
- Cartesian
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- 0.0 0.0 0.0 1.0
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-
data/test/vaspdir/lock-PI/PI12345 DELETED
File without changes
data/test/vaspdir/lock-PI/POSCAR DELETED
@@ -1,57 +0,0 @@
1
- Hg: 50 Atome emty-core PP
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- 10.797
3
- 1.000000 0.000000 0.000000
4
- 0.000000 1.000000 0.000000
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- 0.000000 0.000000 1.000000
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- 50
7
- Direct
8
- 0.300387 0.972562 0.679901
9
- 0.100399 0.866618 0.886586
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- 0.423249 0.857844 0.900790
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- 0.613554 0.944543 0.680853
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- 0.970627 0.656315 0.884095
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- 0.351857 0.342419 0.112772
14
- 0.322561 0.435330 0.683309
15
- 0.801257 0.977938 0.924631
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- 0.355613 0.279208 0.451754
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- 0.610843 0.151156 0.009135
18
- 0.664978 0.522227 0.668415
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- 0.895048 0.463963 0.971092
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- 0.143442 0.605562 0.116262
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- 0.158326 0.370853 0.885693
22
- 0.529145 0.457905 0.887851
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- 0.623846 0.898892 0.135456
24
- 0.828795 0.231410 0.139571
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- 0.387649 0.992483 0.194004
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- 0.290196 0.108184 0.933770
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- 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
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- 0.288510 0.799938 0.385229
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- 0.288030 0.501670 0.364813
35
- 0.665728 0.713615 0.835633
36
- 0.956106 0.927573 0.104753
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- 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
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- 0.610587 0.185561 0.273152
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- 0.460139 0.008115 0.471084
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- 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
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- 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