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

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dvc.yaml 1.6 KB
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  1. stages:
    2. 

  2.   NPT:
    3. 

  3.     cmd: "python -c \"from src.LammpsSimulator import LammpsSimulator; LammpsSimulator.load(name='NPT').run_and_save()\"\
    4. 

  4.       \ "
    5. 

  5.     deps:
    6. 

  6.     - NaCl.xyz
    7. 

  7.     - templates/npt.lmp
    8. 

  8.     outs:
    9. 

  9.     - NPT.in:
    10. 

  10.         cache: false
    11. 

  11.     - NPT.lammpstraj
    12. 

  12.     - NPT.log
    13. 

  13.     params:
    14. 

  14.     - NPT
    15. 

  15.   NVT:
    16. 

  16.     cmd: "python -c \"from src.LammpsSimulator import LammpsSimulator; LammpsSimulator.load(name='NVT').run_and_save()\"\
    17. 

  17.       \ "
    18. 

  18.     deps:
    19. 

  19.     - NPT.in
    20. 

  20.     - NPT.lammpstraj
    21. 

  21.     - NPT.log
    22. 

  22.     - templates/nvt.lmp
    23. 

  23.     outs:
    24. 

  24.     - NVT.in:
    25. 

  25.         cache: false
    26. 

  26.     - NVT.lammpstraj
    27. 

  27.     - NVT.log
    28. 

  28.     params:
    29. 

  29.     - NVT
    30. 

  30.   MDSuiteDB:
    31. 

  31.     cmd: "python -c \"from src.MDSuite import MDSuiteDB; MDSuiteDB.load(name='MDSuiteDB').run_and_save()\"\
    32. 

  32.       \ "
    33. 

  33.     deps:
    34. 

  34.     - NVT.in
    35. 

  35.     - NVT.lammpstraj
    36. 

  36.     - NVT.log
    37. 

  37.     outs:
    38. 

  38.     - mdsuite
    39. 

  39.   EinsteinDiffusionNode:
    40. 

  40.     cmd: "python -c \"from src.MDSuite import EinsteinDiffusionNode; EinsteinDiffusionNode.load(name='EinsteinDiffusionNode').run_and_save()\"\
    41. 

  41.       \ "
    42. 

  42.     deps:
    43. 

  43.     - mdsuite
    44. 

  44.     params:
    45. 

  45.     - EinsteinDiffusionNode
    46. 

  46.     metrics:
    47. 

  47.     - nodes/EinsteinDiffusionNode/metrics_no_cache.json:
    48. 

  48.         cache: false
    49. 

  49.   RadialDistributionFunctionNode:
    50. 

  50.     cmd: "python -c \"from src.MDSuite import RadialDistributionFunctionNode; RadialDistributionFunctionNode.load(name='RadialDistributionFunctionNode').run_and_save()\"\
    51. 

  51.       \ "
    52. 

  52.     deps:
    53. 

  53.     - mdsuite
    54. 

  54.     outs:
    55. 

  55.     - rdf.png:
    56. 

  56.         cache: false
    57. 

  57.     plots:
    58. 

  58.     - nodes/RadialDistributionFunctionNode/rdf.csv:
    59. 

  59.         cache: false
    60. 

  60.         x: r
    61. 

  61.         x_label: distance r
    62. 

  62.         y_label: g(r)
    63.
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Integrate Google Cloud Storage
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Integrate AWS S3
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Access key (If needed)

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dvc_lammps_nvt_npt is now integrated with AWS S3!

Delete Storage Key

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Integrate S3 compatible storage
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Use any S3 compatible storage!

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Access key (If needed)

Congratulations!

dvc_lammps_nvt_npt is now integrated with your S3 compatible storage!

Delete Storage Key

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Integrate Azure Cloud Storage
Use Azure Storage
Select bucket
Set key
Finish

Use Azure Cloud Storage!

Browsing data directories saved to Azure Cloud Storage is possible with DAGsHub. Let's configure your repository to easily display your data in the context of any commit!

Specify your Azure Storage bucket

Access key (If needed)

Congratulations!

dvc_lammps_nvt_npt is now integrated with Azure Cloud Storage!

Delete Storage Key

Are you sure you want to delete this access key?

No
Yes