mdkits 1.0.0__tar.gz → 1.0.1__tar.gz

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Files changed (47) hide show
  1. {mdkits-1.0.0 → mdkits-1.0.1}/PKG-INFO +1 -1
  2. {mdkits-1.0.0 → mdkits-1.0.1}/pyproject.toml +1 -1
  3. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/cli/extract.py +1 -1
  4. {mdkits-1.0.0 → mdkits-1.0.1}/LICENSE +0 -0
  5. {mdkits-1.0.0 → mdkits-1.0.1}/README.md +0 -0
  6. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/__init__.py +0 -0
  7. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/build_cli/__init__.py +0 -0
  8. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/build_cli/adsorbate.py +0 -0
  9. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/build_cli/build_bulk.py +0 -0
  10. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/build_cli/build_cli.py +0 -0
  11. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/build_cli/build_interface.py +0 -0
  12. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/build_cli/build_solution.py +0 -0
  13. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/build_cli/build_surface.py +0 -0
  14. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/build_cli/cut_surface.py +0 -0
  15. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/build_cli/supercell.py +0 -0
  16. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/build_cli/water.xyz +0 -0
  17. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/cli/convert.py +0 -0
  18. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/cli/data.py +0 -0
  19. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/cli/plot.py +0 -0
  20. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/config/__init__.py +0 -0
  21. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/config/settings.yml +0 -0
  22. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/dft_cli/cube.py +0 -0
  23. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/dft_cli/dft_cli.py +0 -0
  24. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/dft_cli/pdos.py +0 -0
  25. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/md_cli/angle.py +0 -0
  26. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/md_cli/density.py +0 -0
  27. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/md_cli/dipole.py +0 -0
  28. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/md_cli/hb_distribution.py +0 -0
  29. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/md_cli/md_cli.py +0 -0
  30. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/md_cli/monitor.py +0 -0
  31. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/md_cli/msd.py +0 -0
  32. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/md_cli/rdf.py +0 -0
  33. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/md_cli/setting.py +0 -0
  34. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/md_cli/vac.py +0 -0
  35. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/md_cli/wrap.py +0 -0
  36. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/mdkits.py +0 -0
  37. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/util/.fig_operation.py.swp +0 -0
  38. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/util/__init__.py +0 -0
  39. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/util/arg_type.py +0 -0
  40. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/util/cp2k_input_parsing.py +0 -0
  41. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/util/encapsulated_ase.py +0 -0
  42. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/util/encapsulated_mda.py +0 -0
  43. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/util/fig_operation.py +0 -0
  44. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/util/numpy_geo.py +0 -0
  45. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/util/os_operation.py +0 -0
  46. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/util/out_err.py +0 -0
  47. {mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/util/structure_parsing.py +0 -0
{mdkits-1.0.0 → mdkits-1.0.1}/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: 1.0.0
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+ Version: 1.0.1
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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-1.0.0 → mdkits-1.0.1}/pyproject.toml RENAMED
@@ -1,6 +1,6 @@
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  [tool.poetry]
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  name = "mdkits"
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- version = "1.0.0"
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+ version = "1.0.1"
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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-1.0.0 → mdkits-1.0.1}/src/mdkits/cli/extract.py RENAMED
@@ -47,7 +47,7 @@ def write_to_xyz_s(u, frames, select, cut=None):
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  @click.argument('input_file_name', type=click.Path(exists=True), default=os_operation.default_file_name('*-pos-1.xyz', last=True))
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  @click.option('-r', type=arg_type.FrameRange, help='frame range to slice', default='-1', show_default=True)
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  @click.option('-c', help='output a coord.xyz', is_flag=True)
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- @click.option("--select", type=str, help="select atoms to extract")
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+ @click.option("--select", type=str, help="select atoms to extract", default="all", show_default=True)
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  def main(input_file_name, r, c, select):
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  """
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  extract frames in trajectory file
{mdkits-1.0.0 → mdkits-1.0.1}/LICENSE RENAMED
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{mdkits-1.0.0 → mdkits-1.0.1}/README.md RENAMED
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{mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/__init__.py RENAMED
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{mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/cli/convert.py RENAMED
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{mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/cli/data.py RENAMED
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{mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/cli/plot.py RENAMED
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{mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/md_cli/msd.py RENAMED
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{mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/md_cli/rdf.py RENAMED
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{mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/md_cli/vac.py RENAMED
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{mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/md_cli/wrap.py RENAMED
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{mdkits-1.0.0 → mdkits-1.0.1}/src/mdkits/mdkits.py RENAMED
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