yu-mcal 0.1.1__py3-none-any.whl → 0.1.3__py3-none-any.whl
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.
- mcal/calculations/hopping_mobility_model.py +1 -1
- mcal/mcal.py +1 -1
- {yu_mcal-0.1.1.dist-info → yu_mcal-0.1.3.dist-info}/METADATA +4 -1
- {yu_mcal-0.1.1.dist-info → yu_mcal-0.1.3.dist-info}/RECORD +7 -7
- {yu_mcal-0.1.1.dist-info → yu_mcal-0.1.3.dist-info}/WHEEL +0 -0
- {yu_mcal-0.1.1.dist-info → yu_mcal-0.1.3.dist-info}/entry_points.txt +0 -0
- {yu_mcal-0.1.1.dist-info → yu_mcal-0.1.3.dist-info}/licenses/LICENSE +0 -0
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@@ -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-
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def cal_pinv(array: NDArray[np.float64], rcond: float = 1e-3) -> NDArray[np.float64]:
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"""Calculate pseudo-inverse matrix using eigenvalue decomposition
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Parameters
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mcal/mcal.py
CHANGED
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@@ -140,7 +140,7 @@ def main():
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cif_path_without_ext = f'{directory}/{filename}'
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print('----------------------------------------')
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print(' mcal 0.1.
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print(' mcal 0.1.3 (2026/01/20) by Matsui Lab. ')
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print('----------------------------------------')
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if args.read_pickle:
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@@ -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.
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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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@@ -256,3 +256,6 @@ mcal xxx.cif p -c 16
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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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# Acknowledgements
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This work was supported by JSPS Grant-in-Aid for JSPS Fellows Grant Number JP25KJ0647.
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@@ -1,7 +1,7 @@
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mcal/__init__.py,sha256=AbpHGcgLb-kRsJGnwFEktk7uzpZOCcBY74-YBdrKVGs,1
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mcal/mcal.py,sha256=
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mcal/mcal.py,sha256=OvQOFDwVaQpVCzUFn0AYPIvVU3ljILWgUaVlPaJtbEE,29282
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mcal/calculations/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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mcal/calculations/hopping_mobility_model.py,sha256=
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mcal/calculations/hopping_mobility_model.py,sha256=eD9doesa1yVDQxzBYW0N41OyjikZb77S69I_mIMbL2g,13180
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mcal/calculations/rcal.py,sha256=CH3iV18KTM8xU7M7zKR3e1m67GbJLH8zi0j50TsUXLE,13500
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mcal/calculations/tcal.py,sha256=td09qG28PGDOxY_lQDwKk0W0iReh8RF6_dd3kjN62QE,39979
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mcal/constants/element_properties.csv,sha256=_Yanl713VZQaAqPYoLNn-hXDdg01ZfkYsCLQ1SQSX8w,4073
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@@ -9,8 +9,8 @@ mcal/utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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mcal/utils/cif_reader.py,sha256=nhvk7y8ix4yKhyKjDaw2Luotw6YFMGbGCaeBVP6Qd5E,22901
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mcal/utils/gaus_log_reader.py,sha256=nNIgBae9hRUgpmNF7eIC5LOENSo6NQmuckMM4A3HAa8,3159
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mcal/utils/gjf_maker.py,sha256=Kkh_gNcifFfhTikZar6SzoNJ7AyEBiCBXJTQkHxHX-0,8193
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yu_mcal-0.1.
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yu_mcal-0.1.
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yu_mcal-0.1.
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yu_mcal-0.1.
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yu_mcal-0.1.
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yu_mcal-0.1.3.dist-info/METADATA,sha256=WDFFV2jA2c7IQglD7D4tyAW3gIgRdeGy0zgBLZoAOic,7843
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yu_mcal-0.1.3.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
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yu_mcal-0.1.3.dist-info/entry_points.txt,sha256=_0xZR3t9qvFSd9L6Iot03NixVLxXioEY19L6w3Fs1Ew,40
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yu_mcal-0.1.3.dist-info/licenses/LICENSE,sha256=JP8vm7gYE73jLgnMFTOLNo_RnH88RrB4Goyh7H_muto,1072
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yu_mcal-0.1.3.dist-info/RECORD,,
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File without changes
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File without changes
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File without changes
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