MatRiFFlow 2.0.2__tar.gz → 2.0.3__tar.gz

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 (101) hide show
  1. {matrifflow-2.0.2 → matrifflow-2.0.3}/PKG-INFO +2 -2
  2. {matrifflow-2.0.2 → matrifflow-2.0.3}/pyproject.toml +2 -2
  3. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/MatRiFFlow.egg-info/PKG-INFO +2 -2
  4. {matrifflow-2.0.2 → matrifflow-2.0.3}/LICENSE +0 -0
  5. {matrifflow-2.0.2 → matrifflow-2.0.3}/README.md +0 -0
  6. {matrifflow-2.0.2 → matrifflow-2.0.3}/scripts/gorun-all-ready.sh +0 -0
  7. {matrifflow-2.0.2 → matrifflow-2.0.3}/setup.cfg +0 -0
  8. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/IMDgroup/__init__.py +0 -0
  9. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/MatRiFFlow.egg-info/SOURCES.txt +0 -0
  10. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/MatRiFFlow.egg-info/dependency_links.txt +0 -0
  11. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/MatRiFFlow.egg-info/entry_points.txt +0 -0
  12. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/MatRiFFlow.egg-info/requires.txt +0 -0
  13. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/MatRiFFlow.egg-info/top_level.txt +0 -0
  14. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/__init__.py +0 -0
  15. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/common.py +0 -0
  16. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/__init__.py +0 -0
  17. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/adapters/__init__.py +0 -0
  18. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/adapters/_mace_train_masked.py +0 -0
  19. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/adapters/atat_local.py +0 -0
  20. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/adapters/base.py +0 -0
  21. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/adapters/gpu.py +0 -0
  22. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/adapters/mace.py +0 -0
  23. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/adapters/maps_adapter.py +0 -0
  24. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/adapters/vasp.py +0 -0
  25. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/cleanVASP.py +0 -0
  26. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/core/__init__.py +0 -0
  27. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/core/files.py +0 -0
  28. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/core/incar.py +0 -0
  29. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/core/pipeline.py +0 -0
  30. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/data/gorun-config.example.toml +0 -0
  31. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/gorun.py +0 -0
  32. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/gorun_atat_local.py +0 -0
  33. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/gorun_maps.py +0 -0
  34. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/sbatch.py +0 -0
  35. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/slurm.py +0 -0
  36. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/gorun/vasp_calculator.py +0 -0
  37. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/__init__.py +0 -0
  38. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/cli/__init__.py +0 -0
  39. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/cli/mrf.py +0 -0
  40. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/cli/mrf_analyze.py +0 -0
  41. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/cli/mrf_create.py +0 -0
  42. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/cli/mrf_derive.py +0 -0
  43. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/cli/mrf_diff.py +0 -0
  44. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/cli/mrf_run.py +0 -0
  45. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/cli/mrf_status.py +0 -0
  46. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/cli/mrf_visualize.py +0 -0
  47. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/core/__init__.py +0 -0
  48. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/core/structure.py +0 -0
  49. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/diffusion/__init__.py +0 -0
  50. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/diffusion/neb.py +0 -0
  51. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/io/__init__.py +0 -0
  52. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/io/atat.py +0 -0
  53. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/io/vasp/__init__.py +0 -0
  54. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/io/vasp/diagnostics.py +0 -0
  55. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/io/vasp/functionals.yaml +0 -0
  56. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/io/vasp/incar_toml.py +0 -0
  57. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/io/vasp/inputs.py +0 -0
  58. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/io/vasp/outputs.py +0 -0
  59. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/io/vasp/sets.py +0 -0
  60. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/io/vasp/vaspdir.py +0 -0
  61. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/transformations/__init__.py +0 -0
  62. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/transformations/insert_molecule.py +0 -0
  63. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/pymatgen/transformations/symmetry_clone.py +0 -0
  64. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/utils/__init__.py +0 -0
  65. {matrifflow-2.0.2 → matrifflow-2.0.3}/src/matrifflow/utils/mpl.py +0 -0
  66. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_adapters_atat_local.py +0 -0
  67. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_adapters_gpu.py +0 -0
  68. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_adapters_mace.py +0 -0
  69. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_adapters_maps.py +0 -0
  70. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_adapters_vasp.py +0 -0
  71. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_atat.py +0 -0
  72. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_cleanvasp.py +0 -0
  73. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_common.py +0 -0
  74. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_core_files.py +0 -0
  75. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_core_incar.py +0 -0
  76. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_diagnostics.py +0 -0
  77. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_docs.py +0 -0
  78. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_gorun_atat_local.py +0 -0
  79. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_gorun_cli.py +0 -0
  80. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_gorun_maps.py +0 -0
  81. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_incar_toml.py +0 -0
  82. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_inputs.py +0 -0
  83. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_insert_molecule.py +0 -0
  84. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_integration.py +0 -0
  85. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_mpl.py +0 -0
  86. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_mrf.py +0 -0
  87. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_mrf_analyze.py +0 -0
  88. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_mrf_create.py +0 -0
  89. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_mrf_derive.py +0 -0
  90. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_mrf_diff.py +0 -0
  91. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_mrf_run.py +0 -0
  92. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_mrf_status.py +0 -0
  93. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_outputs.py +0 -0
  94. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_pipeline.py +0 -0
  95. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_sbatch.py +0 -0
  96. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_sets.py +0 -0
  97. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_slurm.py +0 -0
  98. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_structure.py +0 -0
  99. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_symmetry_clone.py +0 -0
  100. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_vasp_calculator.py +0 -0
  101. {matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_vaspdir.py +0 -0
{matrifflow-2.0.2 → matrifflow-2.0.3}/PKG-INFO RENAMED
@@ -1,7 +1,7 @@
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  Metadata-Version: 2.4
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  Name: MatRiFFlow
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- Version: 2.0.2
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- Summary: Pymatgen add-ons and cluster job-submission tools for the Inverse Materials Design group (formerly IMDgroup-pymatgen)
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+ Version: 2.0.3
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+ Summary: Python and command line tools for iterative VASP workflow development. Compatible with existing workflow libraries.
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  Author-email: Ihor Radchenko <yantar92@posteo.net>, "Oleksandr I. Malyi" <oleksandrmalyi@gmail.com>
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  License-Expression: MIT
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  Project-URL: homepage, https://yantar92.github.io/MatRiFFlow/
{matrifflow-2.0.2 → matrifflow-2.0.3}/pyproject.toml RENAMED
@@ -4,8 +4,8 @@ build-backend = "setuptools.build_meta"
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  [project]
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  name = "MatRiFFlow"
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- version = "2.0.2"
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- description = "Pymatgen add-ons and cluster job-submission tools for the Inverse Materials Design group (formerly IMDgroup-pymatgen)"
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+ version = "2.0.3"
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+ description = "Python and command line tools for iterative VASP workflow development. Compatible with existing workflow libraries."
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  authors = [ {name = "Ihor Radchenko", email = "yantar92@posteo.net"},
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  {name = "Oleksandr I. Malyi", email = "oleksandrmalyi@gmail.com"} ]
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  license = "MIT"
{matrifflow-2.0.2 → matrifflow-2.0.3}/src/MatRiFFlow.egg-info/PKG-INFO RENAMED
@@ -1,7 +1,7 @@
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  Metadata-Version: 2.4
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  Name: MatRiFFlow
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- Version: 2.0.2
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- Summary: Pymatgen add-ons and cluster job-submission tools for the Inverse Materials Design group (formerly IMDgroup-pymatgen)
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+ Version: 2.0.3
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+ Summary: Python and command line tools for iterative VASP workflow development. Compatible with existing workflow libraries.
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  Author-email: Ihor Radchenko <yantar92@posteo.net>, "Oleksandr I. Malyi" <oleksandrmalyi@gmail.com>
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  License-Expression: MIT
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  Project-URL: homepage, https://yantar92.github.io/MatRiFFlow/
{matrifflow-2.0.2 → matrifflow-2.0.3}/LICENSE RENAMED
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{matrifflow-2.0.2 → matrifflow-2.0.3}/README.md RENAMED
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{matrifflow-2.0.2 → matrifflow-2.0.3}/setup.cfg RENAMED
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{matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_mpl.py RENAMED
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{matrifflow-2.0.2 → matrifflow-2.0.3}/tests/test_mrf.py RENAMED
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