yu-mcal 0.3.0__py3-none-any.whl → 0.3.1__py3-none-any.whl

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Files changed (7) hide show
  1. mcal/mcal.py +1 -1
  2. mcal/utils/cif_reader.py +3 -3
  3. {yu_mcal-0.3.0.dist-info → yu_mcal-0.3.1.dist-info}/METADATA +1 -1
  4. {yu_mcal-0.3.0.dist-info → yu_mcal-0.3.1.dist-info}/RECORD +7 -7
  5. {yu_mcal-0.3.0.dist-info → yu_mcal-0.3.1.dist-info}/WHEEL +0 -0
  6. {yu_mcal-0.3.0.dist-info → yu_mcal-0.3.1.dist-info}/entry_points.txt +0 -0
  7. {yu_mcal-0.3.0.dist-info → yu_mcal-0.3.1.dist-info}/licenses/LICENSE +0 -0
mcal/mcal.py CHANGED
@@ -147,7 +147,7 @@ def main():
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  cif_path_without_ext = f'{directory}/{filename}'
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  print('----------------------------------------')
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- print(' mcal 0.3.0 (2026/01/29) by Matsui Lab. ')
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+ print(' mcal 0.3.1 (2026/02/05) by Matsui Lab. ')
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  print('----------------------------------------')
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  if args.read_pickle:
mcal/utils/cif_reader.py CHANGED
@@ -1,4 +1,4 @@
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- """CifReader beta (2026/01/29)"""
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+ """CifReader beta (2026/02/05)"""
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  import os
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  import re
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  import warnings
@@ -220,9 +220,9 @@ class CifReader:
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  for atom_idx in self.bonded_atoms:
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  for i, c in enumerate(self.calc_cen_of_weight(self.sym_coords[atom_idx])):
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  if 1 <= c:
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- change = -int(c)
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+ change = -np.floor(c)
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  elif c < 0:
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- change = abs(int(c)) + 1
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+ change = np.ceil(np.abs(c))
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  else:
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  change = 0
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  self.sym_coords[atom_idx, i] += change
{yu_mcal-0.3.0.dist-info → yu_mcal-0.3.1.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: yu-mcal
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- Version: 0.3.0
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+ Version: 0.3.1
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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>
{yu_mcal-0.3.0.dist-info → yu_mcal-0.3.1.dist-info}/RECORD RENAMED
@@ -1,15 +1,15 @@
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  mcal/__init__.py,sha256=AbpHGcgLb-kRsJGnwFEktk7uzpZOCcBY74-YBdrKVGs,1
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- mcal/mcal.py,sha256=GsYv75wVd-bqae5hF6JJiMExiz8lfYhnOF5v9rivaug,32563
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+ mcal/mcal.py,sha256=L2t1TSgCWIUQS6MMWCF4LCbxwkqcOvQtyUvJx8biaMI,32563
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  mcal/calculations/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  mcal/calculations/hopping_mobility_model.py,sha256=OdeMwWKcl3Xt_86cl_jPi3D-ecIXNicAqPcLZYu3gAs,13192
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  mcal/calculations/rcal.py,sha256=CH3iV18KTM8xU7M7zKR3e1m67GbJLH8zi0j50TsUXLE,13500
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  mcal/constants/element_properties.csv,sha256=_Yanl713VZQaAqPYoLNn-hXDdg01ZfkYsCLQ1SQSX8w,4073
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  mcal/utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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- mcal/utils/cif_reader.py,sha256=QAV6xXMd3nfKLpJqBncA6fbGJ5kgYKDeKIx-sK_4P_M,24532
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+ mcal/utils/cif_reader.py,sha256=v9Y7RRqvHrJ11vFs_cwEC9c9zddI3gpK929wDje2Q4E,24540
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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-0.3.0.dist-info/METADATA,sha256=2t6L0CjNuLOT52piE-j2ZWYCGK5x6vP7Q7SoRveWV-k,7818
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- yu_mcal-0.3.0.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
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- yu_mcal-0.3.0.dist-info/entry_points.txt,sha256=_0xZR3t9qvFSd9L6Iot03NixVLxXioEY19L6w3Fs1Ew,40
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- yu_mcal-0.3.0.dist-info/licenses/LICENSE,sha256=JP8vm7gYE73jLgnMFTOLNo_RnH88RrB4Goyh7H_muto,1072
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- yu_mcal-0.3.0.dist-info/RECORD,,
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+ yu_mcal-0.3.1.dist-info/METADATA,sha256=XJZ_joNdQ-aAuqZJeqb6DeexGe09kBahZ_FqO7UwKzE,7818
12
+ yu_mcal-0.3.1.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
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+ yu_mcal-0.3.1.dist-info/entry_points.txt,sha256=_0xZR3t9qvFSd9L6Iot03NixVLxXioEY19L6w3Fs1Ew,40
14
+ yu_mcal-0.3.1.dist-info/licenses/LICENSE,sha256=JP8vm7gYE73jLgnMFTOLNo_RnH88RrB4Goyh7H_muto,1072
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+ yu_mcal-0.3.1.dist-info/RECORD,,