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
data/test/vaspdir/finished/POSCAR ADDED
@@ -0,0 +1,12 @@
1
+ Untitled (VASP)
2
+ 1.00000000000000
3
+ 3.6509999999999998 0.0000000000000000 0.0000000000000000
4
+ -1.8254999999999919 3.1618587492169889 0.0000000000000000
5
+ 0.0000000000000000 0.0000000000000000 3.8879999999999999
6
+ 3 1
7
+ Selective dynamics
8
+ Direct
9
+ 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T
10
+ 0.3333333333333333 0.6666666666666666 0.0000000000000000 T T T
11
+ 0.6666666666666666 0.3333333333333333 0.0000000000000000 T T T
12
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
data/test/vaspdir/finished/POTCAR ADDED
@@ -0,0 +1,16 @@
1
+ PAW_GGA Li_sv 23Jan2001
2
+ 3.00000000000000000
3
+ parameters from PSCTR are:
4
+ VRHFIN =Li: 1s2s2p
5
+ LEXCH = 91
6
+ EATOM = 203.0979 eV, 14.9273 Ry
7
+
8
+ TITEL = PAW_GGA Li_sv 23Jan2001
9
+ PAW_GGA N 31May2000
10
+ 5.00000000000000000
11
+ parameters from PSCTR are:
12
+ VRHFIN =N: s2p3
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+ LEXCH = 91
14
+ EATOM = 265.0126 eV, 19.4779 Ry
15
+
16
+ TITEL = PAW_GGA N 31May2000
data/test/vaspdir/finished/lock ADDED
File without changes
data/test/vaspdir/lack-INCAR/KPOINTS CHANGED
@@ -1,5 +1,6 @@
1
- K dimer
2
- 1
3
- Cartesian
4
- 0.0 0.0 0.0 1.0
1
+ Automatic mesh
2
+ 0
3
+ Monkhorst Pack
4
+ 5 5 5
5
+ 0. 0. 0.
5
6
 
data/test/vaspdir/lack-INCAR/POSCAR CHANGED
@@ -1,57 +1,12 @@
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
1
+ Untitled (VASP)
2
+ 1.00000000000000
3
+ 3.6509999999999998 0.0000000000000000 0.0000000000000000
4
+ -1.8254999999999919 3.1618587492169889 0.0000000000000000
5
+ 0.0000000000000000 0.0000000000000000 3.8879999999999999
6
+ 3 1
7
+ Selective dynamics
7
8
  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
9
+ 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T
10
+ 0.3333333333333333 0.6666666666666666 0.0000000000000000 T T T
11
+ 0.6666666666666666 0.3333333333333333 0.0000000000000000 T T T
12
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F