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/ISIF2-NSW100-OUTCAR-Iter3/lock DELETED
File without changes
data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/CONTCAR DELETED
@@ -1,17 +0,0 @@
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- Untitled (VASP)
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- 1.00000000000000
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- 3.6509999999999998 0.0000000000000000 0.0000000000000000
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- -1.8254999999999919 3.1618587492169889 0.0000000000000000
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- 0.0000000000000000 0.0000000000000000 3.8879999999999999
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- 3 1
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- Selective dynamics
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- Direct
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- 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T
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- 0.3333333333333357 0.6666666666666642 0.0000000000000000 T T T
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- 0.6666666666666642 0.3333333333333357 0.0000000000000000 T T T
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- 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
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-
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/INCAR DELETED
@@ -1,28 +0,0 @@
1
- # SCF input for VASP
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-
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- 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 = 0 #maximum number of ionic steps
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- ISIF = 3
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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.
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- 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
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- NGZ = 42
data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/KPOINTS DELETED
@@ -1,6 +0,0 @@
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- Automatic mesh
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- 0
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- Monkhorst Pack
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- 5 5 5
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- 0. 0. 0.
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-