pymdkit 1.2.7__tar.gz → 1.2.9__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-1.2.7/src/pymdkit.egg-info → pymdkit-1.2.9}/PKG-INFO +1 -1
  2. {pymdkit-1.2.7 → pymdkit-1.2.9}/pyproject.toml +1 -1
  3. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/__init__.py +1 -1
  4. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/stable_entry.py +4 -2
  5. {pymdkit-1.2.7 → pymdkit-1.2.9/src/pymdkit.egg-info}/PKG-INFO +1 -1
  6. {pymdkit-1.2.7 → pymdkit-1.2.9}/LICENSE +0 -0
  7. {pymdkit-1.2.7 → pymdkit-1.2.9}/README.md +0 -0
  8. {pymdkit-1.2.7 → pymdkit-1.2.9}/setup.cfg +0 -0
  9. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/__init__.py +0 -0
  10. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/_fileio.py +0 -0
  11. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/_vasp_output.py +0 -0
  12. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/_vaspset.py +0 -0
  13. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/add_groups.py +0 -0
  14. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/compute_ehull.py +0 -0
  15. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/compute_msd_all_groups.py +0 -0
  16. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/compute_rmsd.py +0 -0
  17. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/electrostatic_energy.py +0 -0
  18. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/final_energy.py +0 -0
  19. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/gather_contcar.py +0 -0
  20. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/nep_rmse.py +0 -0
  21. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/perturb.py +0 -0
  22. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/stru2xyz.py +0 -0
  23. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/submit_vasp.py +0 -0
  24. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/substitute.py +0 -0
  25. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/supercell.py +0 -0
  26. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/symmetrize.py +0 -0
  27. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/vasp2xyz.py +0 -0
  28. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/vasp_relax.py +0 -0
  29. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/vasp_static.py +0 -0
  30. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/pymdkit_main.py +0 -0
  31. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit.egg-info/SOURCES.txt +0 -0
  32. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit.egg-info/dependency_links.txt +0 -0
  33. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit.egg-info/entry_points.txt +0 -0
  34. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit.egg-info/requires.txt +0 -0
  35. {pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit.egg-info/top_level.txt +0 -0
{pymdkit-1.2.7/src/pymdkit.egg-info → pymdkit-1.2.9}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: pymdkit
3
- Version: 1.2.7
3
+ Version: 1.2.9
4
4
  Summary: A unified command-line toolkit for atomistic / MD structure workflows.
5
5
  Author-email: Yueda Wang <ydwang0608@ustc.edu.cn>
6
6
  License-Expression: GPL-3.0-or-later
{pymdkit-1.2.7 → pymdkit-1.2.9}/pyproject.toml RENAMED
@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
4
4
 
5
5
  [project]
6
6
  name = "pymdkit"
7
- version = "1.2.7"
7
+ version = "1.2.9"
8
8
  description = "A unified command-line toolkit for atomistic / MD structure workflows."
9
9
  readme = "README.md"
10
10
  requires-python = ">=3.9"
{pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/__init__.py RENAMED
@@ -1,3 +1,3 @@
1
1
  """pymdkit -- a unified CLI for atomistic / MD structure workflows."""
2
2
 
3
- __version__ = "1.2.7"
3
+ __version__ = "1.2.9"
{pymdkit-1.2.7 → pymdkit-1.2.9}/src/pymdkit/commands/stable_entry.py RENAMED
@@ -5,6 +5,8 @@ from __future__ import annotations
5
5
  import argparse
6
6
  import json
7
7
  import re
8
+ from urllib.parse import quote
9
+ from urllib.request import Request, urlopen
8
10
  from pathlib import Path
9
11
 
10
12
  COMMAND = "stable-entry"
@@ -123,10 +125,10 @@ def fetch_stable_entries(elements, api_key=None):
123
125
  entries = mpr.get_entries_in_chemsys(
124
126
  elements,
125
127
  inc_structure=True,
126
- property_data=["material_id", "task_id"],
128
+ property_data=["material_id"],
127
129
  additional_criteria={"thermo_types": ["GGA_GGA+U"]},
128
130
  )
129
- except TypeError:
131
+ except (TypeError, KeyError):
130
132
  entries = mpr.get_entries_in_chemsys(
131
133
  elements,
132
134
  inc_structure=True,
{pymdkit-1.2.7 → pymdkit-1.2.9/src/pymdkit.egg-info}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: pymdkit
3
- Version: 1.2.7
3
+ Version: 1.2.9
4
4
  Summary: A unified command-line toolkit for atomistic / MD structure workflows.
5
5
  Author-email: Yueda Wang <ydwang0608@ustc.edu.cn>
6
6
  License-Expression: GPL-3.0-or-later
{pymdkit-1.2.7 → pymdkit-1.2.9}/LICENSE RENAMED
File without changes
{pymdkit-1.2.7 → pymdkit-1.2.9}/README.md RENAMED
File without changes
{pymdkit-1.2.7 → pymdkit-1.2.9}/setup.cfg RENAMED
File without changes