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PythonFZ
/
dvc_lammps_nvt_npt
mirror of https://github.com/PythonFZ/dvc_lammps_nvt_npt.git

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zntrack.json 2.1 KB
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  1. {
    2. 

  2.     "NPT": {
    3. 

  3.         "dump_file": "NPT.lammpstraj",
    4. 

  4.         "input_script": {
    5. 

  5.             "_type": "pathlib.Path",
    6. 

  6.             "value": "NPT.in"
    7. 

  7.         },
    8. 

  8.         "input_simulation": null,
    9. 

  9.         "input_trajectory": "NaCl.xyz",
    10. 

  10.         "log_file": "NPT.log",
    11. 

  11.         "parameters": {
    12. 

  12.             "_type": "zn.method",
    13. 

  13.             "value": {
    14. 

  14.                 "module": "src.LammpsSimulator"
    15. 

  15.             }
    16. 

  16.         },
    17. 

  17.         "template_file": {
    18. 

  18.             "_type": "pathlib.Path",
    19. 

  19.             "value": "templates/npt.lmp"
    20. 

  20.         }
    21. 

  21.     },
    22. 

  22.     "NVT": {
    23. 

  23.         "dump_file": "NVT.lammpstraj",
    24. 

  24.         "input_script": {
    25. 

  25.             "_type": "pathlib.Path",
    26. 

  26.             "value": "NVT.in"
    27. 

  27.         },
    28. 

  28.         "input_simulation": {
    29. 

  29.             "_type": "ZnTrackType",
    30. 

  30.             "value": {
    31. 

  31.                 "module": "src.LammpsSimulator",
    32. 

  32.                 "cls": "LammpsSimulator",
    33. 

  33.                 "name": "NPT"
    34. 

  34.             }
    35. 

  35.         },
    36. 

  36.         "input_trajectory": null,
    37. 

  37.         "log_file": "NVT.log",
    38. 

  38.         "parameters": {
    39. 

  39.             "_type": "zn.method",
    40. 

  40.             "value": {
    41. 

  41.                 "module": "src.LammpsSimulator"
    42. 

  42.             }
    43. 

  43.         },
    44. 

  44.         "template_file": {
    45. 

  45.             "_type": "pathlib.Path",
    46. 

  46.             "value": "templates/nvt.lmp"
    47. 

  47.         }
    48. 

  48.     },
    49. 

  49.     "MDSuiteDB": {
    50. 

  50.         "project_path": "mdsuite",
    51. 

  51.         "simulator": {
    52. 

  52.             "_type": "ZnTrackType",
    53. 

  53.             "value": {
    54. 

  54.                 "module": "src.LammpsSimulator",
    55. 

  55.                 "cls": "LammpsSimulator",
    56. 

  56.                 "name": "NVT"
    57. 

  57.             }
    58. 

  58.         }
    59. 

  59.     },
    60. 

  60.     "EinsteinDiffusionNode": {
    61. 

  61.         "project": {
    62. 

  62.             "_type": "ZnTrackType",
    63. 

  63.             "value": {
    64. 

  64.                 "module": "src.MDSuite",
    65. 

  65.                 "cls": "MDSuiteDB",
    66. 

  66.                 "name": "MDSuiteDB"
    67. 

  67.             }
    68. 

  68.         }
    69. 

  69.     },
    70. 

  70.     "RadialDistributionFunctionNode": {
    71. 

  71.         "plot": "rdf.png",
    72. 

  72.         "project": {
    73. 

  73.             "_type": "ZnTrackType",
    74. 

  74.             "value": {
    75. 

  75.                 "module": "src.MDSuite",
    76. 

  76.                 "cls": "MDSuiteDB",
    77. 

  77.                 "name": "MDSuiteDB"
    78. 

  78.             }
    79. 

  79.         }
    80. 

  80.     }
    81. 

  81. }
    82.
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