pymdkit 1.2.5__tar.gz → 1.2.6__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.
Files changed (35) hide show
  1. {pymdkit-1.2.5/src/pymdkit.egg-info → pymdkit-1.2.6}/PKG-INFO +1 -1
  2. {pymdkit-1.2.5 → pymdkit-1.2.6}/pyproject.toml +1 -1
  3. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/__init__.py +1 -1
  4. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/stable_entry.py +4 -4
  5. {pymdkit-1.2.5 → pymdkit-1.2.6/src/pymdkit.egg-info}/PKG-INFO +1 -1
  6. {pymdkit-1.2.5 → pymdkit-1.2.6}/LICENSE +0 -0
  7. {pymdkit-1.2.5 → pymdkit-1.2.6}/README.md +0 -0
  8. {pymdkit-1.2.5 → pymdkit-1.2.6}/setup.cfg +0 -0
  9. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/__init__.py +0 -0
  10. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/_fileio.py +0 -0
  11. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/_vasp_output.py +0 -0
  12. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/_vaspset.py +0 -0
  13. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/add_groups.py +0 -0
  14. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/compute_ehull.py +0 -0
  15. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/compute_msd_all_groups.py +0 -0
  16. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/compute_rmsd.py +0 -0
  17. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/electrostatic_energy.py +0 -0
  18. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/final_energy.py +0 -0
  19. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/gather_contcar.py +0 -0
  20. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/nep_rmse.py +0 -0
  21. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/perturb.py +0 -0
  22. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/stru2xyz.py +0 -0
  23. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/submit_vasp.py +0 -0
  24. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/substitute.py +0 -0
  25. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/supercell.py +0 -0
  26. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/symmetrize.py +0 -0
  27. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/vasp2xyz.py +0 -0
  28. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/vasp_relax.py +0 -0
  29. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/vasp_static.py +0 -0
  30. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/pymdkit_main.py +0 -0
  31. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit.egg-info/SOURCES.txt +0 -0
  32. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit.egg-info/dependency_links.txt +0 -0
  33. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit.egg-info/entry_points.txt +0 -0
  34. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit.egg-info/requires.txt +0 -0
  35. {pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit.egg-info/top_level.txt +0 -0
{pymdkit-1.2.5/src/pymdkit.egg-info → pymdkit-1.2.6}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: pymdkit
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- Version: 1.2.5
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+ Version: 1.2.6
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  Summary: A unified command-line toolkit for atomistic / MD structure workflows.
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  Author-email: Yueda Wang <ydwang0608@ustc.edu.cn>
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  License-Expression: GPL-3.0-or-later
{pymdkit-1.2.5 → pymdkit-1.2.6}/pyproject.toml RENAMED
@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
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  [project]
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  name = "pymdkit"
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- version = "1.2.5"
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+ version = "1.2.6"
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  description = "A unified command-line toolkit for atomistic / MD structure workflows."
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  readme = "README.md"
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  requires-python = ">=3.9"
{pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/__init__.py RENAMED
@@ -1,3 +1,3 @@
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  """pymdkit -- a unified CLI for atomistic / MD structure workflows."""
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- __version__ = "1.2.5"
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+ __version__ = "1.2.6"
{pymdkit-1.2.5 → pymdkit-1.2.6}/src/pymdkit/commands/stable_entry.py RENAMED
@@ -37,15 +37,15 @@ def mpid_text(value):
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  def entry_id_text(entry):
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- entry_id = getattr(entry, "entry_id", None)
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- text = mpid_text(entry_id)
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- if text:
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- return text
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  data = getattr(entry, "data", {}) or {}
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  for key in ("material_id", "task_id", "entry_id", "id"):
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  text = mpid_text(data.get(key))
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  if text:
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  return text
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+ entry_id = getattr(entry, "entry_id", None)
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+ text = mpid_text(entry_id)
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+ if text:
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+ return text
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  return "unknown"
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{pymdkit-1.2.5 → pymdkit-1.2.6/src/pymdkit.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: pymdkit
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- Version: 1.2.5
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+ Version: 1.2.6
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  Summary: A unified command-line toolkit for atomistic / MD structure workflows.
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  Author-email: Yueda Wang <ydwang0608@ustc.edu.cn>
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  License-Expression: GPL-3.0-or-later
{pymdkit-1.2.5 → pymdkit-1.2.6}/LICENSE RENAMED
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{pymdkit-1.2.5 → pymdkit-1.2.6}/README.md RENAMED
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{pymdkit-1.2.5 → pymdkit-1.2.6}/setup.cfg RENAMED
File without changes