vasputils 0.0.1 → 0.0.2

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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
@@ -2,9 +2,8 @@
2
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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 = 100 #maximum number of ionic steps
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- ISIF = 2
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+ IBRION = -1 #-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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  ENCUT = 400
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  NELM = 60 #maximum number of electronic steps
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  NELMIN = 2 #minimum number of electronic steps
@@ -1,5 +1,6 @@
1
- K dimer
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- 1
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- Cartesian
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- 0.0 0.0 0.0 1.0
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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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