mdkits 0.1.25__tar.gz → 0.1.26__tar.gz

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Files changed (42) hide show
  1. {mdkits-0.1.25 → mdkits-0.1.26}/PKG-INFO +1 -1
  2. {mdkits-0.1.25 → mdkits-0.1.26}/pyproject.toml +1 -1
  3. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/build_cli/build_solution.py +1 -11
  4. {mdkits-0.1.25 → mdkits-0.1.26}/LICENSE +0 -0
  5. {mdkits-0.1.25 → mdkits-0.1.26}/README.md +0 -0
  6. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/__init__.py +0 -0
  7. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/build_cli/__init__.py +0 -0
  8. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/build_cli/adsorbate.py +0 -0
  9. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/build_cli/build_bulk.py +0 -0
  10. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/build_cli/build_cli.py +0 -0
  11. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/build_cli/build_interface.py +0 -0
  12. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/build_cli/build_surface.py +0 -0
  13. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/build_cli/cut_surface.py +0 -0
  14. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/build_cli/supercell.py +0 -0
  15. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/build_cli/water.xyz +0 -0
  16. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/,hb_distribution_down.py +0 -0
  17. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/convert.py +0 -0
  18. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/cube.py +0 -0
  19. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/data.py +0 -0
  20. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/density.py +0 -0
  21. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/extract.py +0 -0
  22. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/hartree_potential.py +0 -0
  23. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/hartree_potential_ave.py +0 -0
  24. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/hb.py +0 -0
  25. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/hb_distribution.py +0 -0
  26. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/packmol_input.py +0 -0
  27. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/pdos.py +0 -0
  28. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/plot.py +0 -0
  29. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/wrap.py +0 -0
  30. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/config/__init__.py +0 -0
  31. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/config/settings.yml +0 -0
  32. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/mdkits.py +0 -0
  33. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/util/__init__.py +0 -0
  34. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/util/arg_type.py +0 -0
  35. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/util/cp2k_input_parsing.py +0 -0
  36. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/util/encapsulated_ase.py +0 -0
  37. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/util/encapsulated_mda.py +0 -0
  38. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/util/fig_operation.py +0 -0
  39. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/util/numpy_geo.py +0 -0
  40. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/util/os_operation.py +0 -0
  41. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/util/out_err.py +0 -0
  42. {mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/util/structure_parsing.py +0 -0
{mdkits-0.1.25 → mdkits-0.1.26}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.3
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  Name: mdkits
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- Version: 0.1.25
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+ Version: 0.1.26
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  Summary: kits for md or dft
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  License: MIT
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  Keywords: molecular dynamics,density functional theory
{mdkits-0.1.25 → mdkits-0.1.26}/pyproject.toml RENAMED
@@ -1,6 +1,6 @@
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  [tool.poetry]
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  name = "mdkits"
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- version = "0.1.25"
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+ version = "0.1.26"
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  description = "kits for md or dft"
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  readme = "README.md"
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  authors = ["jxxcr <jixxcr@qq.com>"]
{mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/build_cli/build_solution.py RENAMED
@@ -36,17 +36,7 @@ def main(filename, infile, install_julia, install_packmol, water_number, n, tole
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  elif os_name == "Windows":
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  try:
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  subprocess.run(
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- [
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- "winget",
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- "install",
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- "--name",
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- "Julia",
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- "--id",
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- "9NJNWW8PVKMN",
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- "-e",
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- "-s",
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- "msstore",
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- ],
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+ [ "winget install --name Julia --id 9NJNWW8PVKMN -e -s msstore" ],
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  check=True,
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  )
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  print("Julia installed (Windows).")
{mdkits-0.1.25 → mdkits-0.1.26}/LICENSE RENAMED
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{mdkits-0.1.25 → mdkits-0.1.26}/README.md RENAMED
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{mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/__init__.py RENAMED
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{mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/cube.py RENAMED
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{mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/data.py RENAMED
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{mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/hb.py RENAMED
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{mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/pdos.py RENAMED
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{mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/plot.py RENAMED
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{mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/cli/wrap.py RENAMED
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{mdkits-0.1.25 → mdkits-0.1.26}/src/mdkits/mdkits.py RENAMED
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