yu-mcal 0.1.1__tar.gz → 0.1.3__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 (67) hide show
  1. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/PKG-INFO +4 -1
  2. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/README.md +3 -0
  3. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/README_ja.md +3 -0
  4. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_sources/index.rst.txt +5 -0
  5. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/documentation_options.js +1 -1
  6. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/genindex.html +4 -4
  7. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/index.html +11 -6
  8. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/mcal.calculations.html +5 -5
  9. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/mcal.html +4 -4
  10. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/mcal.utils.html +4 -4
  11. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/modules.html +5 -5
  12. yu_mcal-0.1.3/docs/objects.inv +8 -0
  13. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/py-modindex.html +4 -4
  14. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/search.html +4 -4
  15. yu_mcal-0.1.3/docs/searchindex.js +1 -0
  16. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs-src/source/index.rst +5 -0
  17. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/pyproject.toml +1 -1
  18. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/src/mcal/calculations/hopping_mobility_model.py +1 -1
  19. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/src/mcal/mcal.py +1 -1
  20. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/uv.lock +1 -1
  21. yu_mcal-0.1.1/docs/objects.inv +0 -0
  22. yu_mcal-0.1.1/docs/searchindex.js +0 -1
  23. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/.gitignore +0 -0
  24. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/.python-version +0 -0
  25. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/LICENSE +0 -0
  26. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/.nojekyll +0 -0
  27. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_sources/mcal.calculations.rst.txt +0 -0
  28. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_sources/mcal.rst.txt +0 -0
  29. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_sources/mcal.utils.rst.txt +0 -0
  30. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_sources/modules.rst.txt +0 -0
  31. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/autodoc_pydantic.css +0 -0
  32. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/basic.css +0 -0
  33. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/debug.css +0 -0
  34. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/doctools.js +0 -0
  35. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/file.png +0 -0
  36. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/language_data.js +0 -0
  37. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/minus.png +0 -0
  38. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/plus.png +0 -0
  39. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/pygments.css +0 -0
  40. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/scripts/furo-extensions.js +0 -0
  41. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/scripts/furo.js +0 -0
  42. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/scripts/furo.js.LICENSE.txt +0 -0
  43. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/scripts/furo.js.map +0 -0
  44. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/searchtools.js +0 -0
  45. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/skeleton.css +0 -0
  46. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/sphinx_highlight.js +0 -0
  47. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/styles/furo-extensions.css +0 -0
  48. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/styles/furo-extensions.css.map +0 -0
  49. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/styles/furo.css +0 -0
  50. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs/_static/styles/furo.css.map +0 -0
  51. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs-src/Makefile +0 -0
  52. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs-src/make.bat +0 -0
  53. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs-src/source/conf.py +0 -0
  54. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs-src/source/mcal.calculations.rst +0 -0
  55. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs-src/source/mcal.rst +0 -0
  56. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs-src/source/mcal.utils.rst +0 -0
  57. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/docs-src/source/modules.rst +0 -0
  58. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/requirements.txt +0 -0
  59. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/src/mcal/__init__.py +0 -0
  60. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/src/mcal/calculations/__init__.py +0 -0
  61. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/src/mcal/calculations/rcal.py +0 -0
  62. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/src/mcal/calculations/tcal.py +0 -0
  63. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/src/mcal/constants/element_properties.csv +0 -0
  64. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/src/mcal/utils/__init__.py +0 -0
  65. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/src/mcal/utils/cif_reader.py +0 -0
  66. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/src/mcal/utils/gaus_log_reader.py +0 -0
  67. {yu_mcal-0.1.1 → yu_mcal-0.1.3}/src/mcal/utils/gjf_maker.py +0 -0
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: yu-mcal
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- Version: 0.1.1
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+ Version: 0.1.3
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  Summary: Program for the calculation of mobility tensor for organic semiconductor crystals
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  Author: Koki Ozawa
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  Author-email: Hiroyuki Matsui <h-matsui@yz.yamagata-u.ac.jp>
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  Hiroyuki Matsui, Koki Ozawa
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  Email: h-matsui[at]yz.yamagata-u.ac.jp
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  Please replace [at] with @
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+
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+ # Acknowledgements
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+ This work was supported by JSPS Grant-in-Aid for JSPS Fellows Grant Number JP25KJ0647.
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  Hiroyuki Matsui, Koki Ozawa
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  Email: h-matsui[at]yz.yamagata-u.ac.jp
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  Please replace [at] with @
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+
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+ # Acknowledgements
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+ This work was supported by JSPS Grant-in-Aid for JSPS Fellows Grant Number JP25KJ0647.
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  松井 弘之、尾沢 昂輝
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  Email: h-matsui[at]yz.yamagata-u.ac.jp
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  [at]を@に置き換えてください
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+
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+ # 謝辞
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+ 本研究はJSPS特別研究員奨励費、JP25KJ0647の助成を受けたものです。
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  This project is released under the MIT License.
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  For more details, see the `LICENSE file on GitHub <https://github.com/matsui-lab-yamagata/mcal/blob/main/LICENSE>`_.
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+
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+ Acknowledgements
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+ ================
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+
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+ This work was supported by JSPS Grant-in-Aid for JSPS Fellows Grant Number JP25KJ0647.
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  </div>
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@@ -567,6 +567,10 @@ mcal<span class="w"> </span>xxx.cif<span class="w"> </span>p<span class="w"> </s
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  <p>This project is released under the MIT License.</p>
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+ <p>This work was supported by JSPS Grant-in-Aid for JSPS Fellows Grant Number JP25KJ0647.</p>
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  <link rel="index" title="Index" href="genindex.html"><link rel="search" title="Search" href="search.html"><link rel="next" title="mcal.utils package" href="mcal.utils.html"><link rel="prev" title="mcal package" href="mcal.html">
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  <p>hopping_mobility_model.py (2025/10/06)</p>
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"zero": 2, "zn": 3, "zr": 3, "zvalueisnotmatcherror": [1, 3]}, "titles": ["mcal 0.1.3 Documentation", "mcal package", "mcal.calculations package", "mcal.utils package", "mcal"], "titleterms": {"0": 0, "1": 0, "3": 0, "If": 0, "To": 0, "acknowledg": 0, "api": 0, "argument": 0, "author": 0, "basic": 0, "c": 0, "calcul": [0, 2], "cellsiz": 0, "cif_read": 3, "coeffici": 0, "compar": 0, "content": [1, 2, 3], "control": 0, "cpu": 0, "diffus": 0, "document": 0, "error": 0, "exampl": 0, "featur": 0, "fullcal": 0, "g": 0, "g09": 0, "gaus_log_read": 3, "gjf_maker": 3, "high": 0, "hopping_mobility_model": 2, "indic": 0, "instal": 0, "licens": 0, "m": 0, "manual": 0, "mc": 0, "mcal": [0, 1, 2, 3, 4], "mem": 0, "memori": 0, "method": 0, "midwai": 0, "modul": [1, 2, 3], "note": 0, "number": 0, "od": 0, "option": 0, "output": 0, "overview": 0, "p": 0, "packag": [1, 2, 3], "pickl": 0, "practic": 0, "precis": 0, "r": 0, "rcal": 2, "read": 0, "read_pickl": 0, "reduc": 0, "refer": 0, "requir": 0, "result": 0, "resum": 0, "reus": 0, "rp": 0, "set": 0, "shortag": 0, "standard": 0, "stop": 0, "submodul": [1, 2, 3], "subpackag": 1, "tabl": 0, "tcal": 2, "time": 0, "troubleshoot": 0, "usag": 0, "util": 3, "verifi": 0}})
@@ -333,3 +333,8 @@ License
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  This project is released under the MIT License.
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  For more details, see the `LICENSE file on GitHub <https://github.com/matsui-lab-yamagata/mcal/blob/main/LICENSE>`_.
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+
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+ Acknowledgements
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+ ================
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+
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+ This work was supported by JSPS Grant-in-Aid for JSPS Fellows Grant Number JP25KJ0647.
@@ -1,6 +1,6 @@
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  [project]
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  name = "yu-mcal"
3
- version = "0.1.1"
3
+ version = "0.1.3"
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  description = "Program for the calculation of mobility tensor for organic semiconductor crystals"
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  requires-python = ">=3.9"
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  dependencies = [
@@ -79,7 +79,7 @@ def demo():
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  print(f"{d[0]:9.6f} {d[1]:9.6f} {d[2]:9.6f}")
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- def cal_pinv(array: NDArray[np.float64], rcond: float = 1e-9) -> NDArray[np.float64]:
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+ def cal_pinv(array: NDArray[np.float64], rcond: float = 1e-3) -> NDArray[np.float64]:
83
83
  """Calculate pseudo-inverse matrix using eigenvalue decomposition
84
84
 
85
85
  Parameters
@@ -140,7 +140,7 @@ def main():
140
140
  cif_path_without_ext = f'{directory}/{filename}'
141
141
 
142
142
  print('----------------------------------------')
143
- print(' mcal 0.1.1 (2026/01/08) by Matsui Lab. ')
143
+ print(' mcal 0.1.3 (2026/01/20) by Matsui Lab. ')
144
144
  print('----------------------------------------')
145
145
 
146
146
  if args.read_pickle:
@@ -1244,7 +1244,7 @@ wheels = [
1244
1244
 
1245
1245
  [[package]]
1246
1246
  name = "yu-mcal"
1247
- version = "0.1.1"
1247
+ version = "0.1.3"
1248
1248
  source = { editable = "." }
1249
1249
  dependencies = [
1250
1250
  { name = "numpy", version = "2.0.2", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.10'" },
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