mdkits 1.0.4__tar.gz → 1.0.5__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 (48) hide show
  1. {mdkits-1.0.4 → mdkits-1.0.5}/PKG-INFO +1 -1
  2. {mdkits-1.0.4 → mdkits-1.0.5}/pyproject.toml +1 -1
  3. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/md_cli/msd.py +1 -1
  4. {mdkits-1.0.4 → mdkits-1.0.5}/LICENSE +0 -0
  5. {mdkits-1.0.4 → mdkits-1.0.5}/README.md +0 -0
  6. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/__init__.py +0 -0
  7. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/build_cli/__init__.py +0 -0
  8. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/build_cli/adsorbate.py +0 -0
  9. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/build_cli/build_bulk.py +0 -0
  10. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/build_cli/build_cli.py +0 -0
  11. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/build_cli/build_interface.py +0 -0
  12. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/build_cli/build_solution.py +0 -0
  13. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/build_cli/build_surface.py +0 -0
  14. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/build_cli/cut_surface.py +0 -0
  15. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/build_cli/supercell.py +0 -0
  16. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/build_cli/water.xyz +0 -0
  17. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/cli/convert.py +0 -0
  18. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/cli/data.py +0 -0
  19. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/cli/extract.py +0 -0
  20. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/cli/plot.py +0 -0
  21. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/config/__init__.py +0 -0
  22. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/config/settings.yml +0 -0
  23. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/dft_cli/check_neb.py +0 -0
  24. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/dft_cli/cube.py +0 -0
  25. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/dft_cli/dft_cli.py +0 -0
  26. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/dft_cli/pdos.py +0 -0
  27. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/md_cli/angle.py +0 -0
  28. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/md_cli/density.py +0 -0
  29. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/md_cli/dipole.py +0 -0
  30. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/md_cli/hb_distribution.py +0 -0
  31. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/md_cli/md_cli.py +0 -0
  32. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/md_cli/monitor.py +0 -0
  33. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/md_cli/rdf.py +0 -0
  34. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/md_cli/setting.py +0 -0
  35. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/md_cli/vac.py +0 -0
  36. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/md_cli/wrap.py +0 -0
  37. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/mdkits.py +0 -0
  38. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/util/.fig_operation.py.swp +0 -0
  39. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/util/__init__.py +0 -0
  40. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/util/arg_type.py +0 -0
  41. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/util/cp2k_input_parsing.py +0 -0
  42. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/util/encapsulated_ase.py +0 -0
  43. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/util/encapsulated_mda.py +0 -0
  44. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/util/fig_operation.py +0 -0
  45. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/util/numpy_geo.py +0 -0
  46. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/util/os_operation.py +0 -0
  47. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/util/out_err.py +0 -0
  48. {mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/util/structure_parsing.py +0 -0
{mdkits-1.0.4 → mdkits-1.0.5}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.3
2
2
  Name: mdkits
3
- Version: 1.0.4
3
+ Version: 1.0.5
4
4
  Summary: kits for md or dft
5
5
  License: MIT
6
6
  Keywords: molecular dynamics,density functional theory
{mdkits-1.0.4 → mdkits-1.0.5}/pyproject.toml RENAMED
@@ -1,6 +1,6 @@
1
1
  [tool.poetry]
2
2
  name = "mdkits"
3
- version = "1.0.4"
3
+ version = "1.0.5"
4
4
  description = "kits for md or dft"
5
5
  readme = "README.md"
6
6
  authors = ["jxxcr <jixxcr@qq.com>"]
{mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/md_cli/msd.py RENAMED
@@ -16,6 +16,7 @@ def main(filename, type, group):
16
16
 
17
17
  data = np.arange(1, MSD.n_frames + 1).reshape(-1, 1)
18
18
  s = "_"
19
+ o = f"msd_{type}_{'_'.join(group).replace(' ', '_')}.dat"
19
20
  name = f"{s.join(group.split(' '))}"
20
21
  header = ''
21
22
  msd_cols = []
@@ -27,7 +28,6 @@ def main(filename, type, group):
27
28
  data = np.concatenate((data, mean_col, msd_array), axis=1)
28
29
  header = "frame\tmean\t" + header
29
30
 
30
- o = f"msd_{type}_{'_'.join(group).replace(' ', '_')}.dat"
31
31
  np.savetxt(o, data, fmt="%.5f", delimiter="\t", header=header)
32
32
 
33
33
 
{mdkits-1.0.4 → mdkits-1.0.5}/LICENSE RENAMED
File without changes
{mdkits-1.0.4 → mdkits-1.0.5}/README.md RENAMED
File without changes
{mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/__init__.py RENAMED
File without changes
{mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/cli/convert.py RENAMED
File without changes
{mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/cli/data.py RENAMED
File without changes
{mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/cli/extract.py RENAMED
File without changes
{mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/cli/plot.py RENAMED
File without changes
{mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/md_cli/rdf.py RENAMED
File without changes
{mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/md_cli/vac.py RENAMED
File without changes
{mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/md_cli/wrap.py RENAMED
File without changes
{mdkits-1.0.4 → mdkits-1.0.5}/src/mdkits/mdkits.py RENAMED
File without changes