mdkits 0.1.22__tar.gz → 0.1.23__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.

Potentially problematic release.

This version of mdkits might be problematic. Click here for more details.

Files changed (42) hide show
  1. {mdkits-0.1.22 → mdkits-0.1.23}/PKG-INFO +1 -1
  2. {mdkits-0.1.22 → mdkits-0.1.23}/pyproject.toml +1 -1
  3. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/build_cli/build_solution.py +3 -2
  4. {mdkits-0.1.22 → mdkits-0.1.23}/LICENSE +0 -0
  5. {mdkits-0.1.22 → mdkits-0.1.23}/README.md +0 -0
  6. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/__init__.py +0 -0
  7. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/build_cli/__init__.py +0 -0
  8. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/build_cli/adsorbate.py +0 -0
  9. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/build_cli/build_bulk.py +0 -0
  10. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/build_cli/build_cli.py +0 -0
  11. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/build_cli/build_interface.py +0 -0
  12. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/build_cli/build_surface.py +0 -0
  13. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/build_cli/cut_surface.py +0 -0
  14. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/build_cli/supercell.py +0 -0
  15. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/build_cli/water.xyz +0 -0
  16. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/,hb_distribution_down.py +0 -0
  17. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/convert.py +0 -0
  18. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/cube.py +0 -0
  19. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/data.py +0 -0
  20. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/density.py +0 -0
  21. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/extract.py +0 -0
  22. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/hartree_potential.py +0 -0
  23. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/hartree_potential_ave.py +0 -0
  24. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/hb.py +0 -0
  25. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/hb_distribution.py +0 -0
  26. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/packmol_input.py +0 -0
  27. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/pdos.py +0 -0
  28. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/plot.py +0 -0
  29. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/wrap.py +0 -0
  30. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/config/__init__.py +0 -0
  31. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/config/settings.yml +0 -0
  32. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/mdkits.py +0 -0
  33. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/util/__init__.py +0 -0
  34. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/util/arg_type.py +0 -0
  35. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/util/cp2k_input_parsing.py +0 -0
  36. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/util/encapsulated_ase.py +0 -0
  37. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/util/encapsulated_mda.py +0 -0
  38. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/util/fig_operation.py +0 -0
  39. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/util/numpy_geo.py +0 -0
  40. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/util/os_operation.py +0 -0
  41. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/util/out_err.py +0 -0
  42. {mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/util/structure_parsing.py +0 -0
{mdkits-0.1.22 → mdkits-0.1.23}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.3
2
2
  Name: mdkits
3
- Version: 0.1.22
3
+ Version: 0.1.23
4
4
  Summary: kits for md or dft
5
5
  License: MIT
6
6
  Keywords: molecular dynamics,density functional theory
{mdkits-0.1.22 → mdkits-0.1.23}/pyproject.toml RENAMED
@@ -1,6 +1,6 @@
1
1
  [tool.poetry]
2
2
  name = "mdkits"
3
- version = "0.1.22"
3
+ version = "0.1.23"
4
4
  description = "kits for md or dft"
5
5
  readme = "README.md"
6
6
  authors = ["jxxcr <jixxcr@qq.com>"]
{mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/build_cli/build_solution.py RENAMED
@@ -51,8 +51,8 @@ def main(filename, infile, install_julia, install_packmol, water_number, n, tole
51
51
  except subprocess.CalledProcessError as e:
52
52
  print(f"Julia install failed: {e}")
53
53
 
54
- else:
55
- print(f"unsupport os: {os_name}")
54
+ else:
55
+ print(f"unsupport os: {os_name}")
56
56
 
57
57
  if install_packmol:
58
58
  import julia
@@ -80,6 +80,7 @@ def main(filename, infile, install_julia, install_packmol, water_number, n, tole
80
80
 
81
81
  if os_name in ("Darwin", "Linux"):
82
82
  Pkg.activate("Packmol", shared=True)
83
+
83
84
  while True:
84
85
  try:
85
86
  Main.using("Packmol")
{mdkits-0.1.22 → mdkits-0.1.23}/LICENSE RENAMED
File without changes
{mdkits-0.1.22 → mdkits-0.1.23}/README.md RENAMED
File without changes
{mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/__init__.py RENAMED
File without changes
{mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/cube.py RENAMED
File without changes
{mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/data.py RENAMED
File without changes
{mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/hb.py RENAMED
File without changes
{mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/pdos.py RENAMED
File without changes
{mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/plot.py RENAMED
File without changes
{mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/cli/wrap.py RENAMED
File without changes
{mdkits-0.1.22 → mdkits-0.1.23}/src/mdkits/mdkits.py RENAMED
File without changes