mdkits 0.1.19__tar.gz → 0.1.21__tar.gz

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Files changed (42) hide show
  1. {mdkits-0.1.19 → mdkits-0.1.21}/PKG-INFO +1 -1
  2. {mdkits-0.1.19 → mdkits-0.1.21}/pyproject.toml +1 -1
  3. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/build_cli/build_solution.py +7 -7
  4. {mdkits-0.1.19 → mdkits-0.1.21}/LICENSE +0 -0
  5. {mdkits-0.1.19 → mdkits-0.1.21}/README.md +0 -0
  6. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/__init__.py +0 -0
  7. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/build_cli/__init__.py +0 -0
  8. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/build_cli/adsorbate.py +0 -0
  9. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/build_cli/build_bulk.py +0 -0
  10. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/build_cli/build_cli.py +0 -0
  11. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/build_cli/build_interface.py +0 -0
  12. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/build_cli/build_surface.py +0 -0
  13. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/build_cli/cut_surface.py +0 -0
  14. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/build_cli/supercell.py +0 -0
  15. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/build_cli/water.xyz +0 -0
  16. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/,hb_distribution_down.py +0 -0
  17. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/convert.py +0 -0
  18. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/cube.py +0 -0
  19. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/data.py +0 -0
  20. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/density.py +0 -0
  21. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/extract.py +0 -0
  22. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/hartree_potential.py +0 -0
  23. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/hartree_potential_ave.py +0 -0
  24. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/hb.py +0 -0
  25. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/hb_distribution.py +0 -0
  26. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/packmol_input.py +0 -0
  27. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/pdos.py +0 -0
  28. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/plot.py +0 -0
  29. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/wrap.py +0 -0
  30. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/config/__init__.py +0 -0
  31. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/config/settings.yml +0 -0
  32. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/mdkits.py +0 -0
  33. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/util/__init__.py +0 -0
  34. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/util/arg_type.py +0 -0
  35. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/util/cp2k_input_parsing.py +0 -0
  36. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/util/encapsulated_ase.py +0 -0
  37. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/util/encapsulated_mda.py +0 -0
  38. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/util/fig_operation.py +0 -0
  39. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/util/numpy_geo.py +0 -0
  40. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/util/os_operation.py +0 -0
  41. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/util/out_err.py +0 -0
  42. {mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/util/structure_parsing.py +0 -0
{mdkits-0.1.19 → mdkits-0.1.21}/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: 0.1.19
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+ Version: 0.1.21
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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-0.1.19 → mdkits-0.1.21}/pyproject.toml RENAMED
@@ -1,6 +1,6 @@
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  [tool.poetry]
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  name = "mdkits"
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- version = "0.1.19"
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+ version = "0.1.21"
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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-0.1.19 → mdkits-0.1.21}/src/mdkits/build_cli/build_solution.py RENAMED
@@ -42,13 +42,13 @@ def main(filename, infile, install, water_number, n, tolerance, cell, gap):
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  if len(filename) == 0 and water_number == 0:
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  raise ValueError("at least one file should be provided, or water_number should be greater than 0")
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- #while True:
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- # try:
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- # Main.using("Packmol")
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- # break
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- # except Exception:
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- # pass
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- Main.using("Packmol")
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+ Pkg.activate("Packmol", shared=True)
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+ while True:
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+ try:
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+ Main.using("Packmol")
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+ break
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+ except Exception:
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+ pass
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  if infile:
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  for file in filename:
{mdkits-0.1.19 → mdkits-0.1.21}/LICENSE RENAMED
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{mdkits-0.1.19 → mdkits-0.1.21}/README.md RENAMED
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{mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/__init__.py RENAMED
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{mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/cube.py RENAMED
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{mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/data.py RENAMED
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{mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/hb.py RENAMED
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{mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/pdos.py RENAMED
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{mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/plot.py RENAMED
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{mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/cli/wrap.py RENAMED
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{mdkits-0.1.19 → mdkits-0.1.21}/src/mdkits/mdkits.py RENAMED
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