yu-mcal 0.3.0__tar.gz → 0.3.1__tar.gz

{yu_mcal-0.3.0 → yu_mcal-0.3.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: yu-mcal
-Version: 0.3.0
+Version: 0.3.1
 Summary: Program for the calculation of mobility tensor for organic semiconductor crystals
 Author: Koki Ozawa
 Author-email: Hiroyuki Matsui <h-matsui@yz.yamagata-u.ac.jp>

{yu_mcal-0.3.0 → yu_mcal-0.3.1}/docs/_modules/mcal/mcal.html

@@ -384,7 +384,7 @@
     <span class="n">cif_path_without_ext</span> <span class="o">=</span> <span class="sa">f</span><span class="s1">&#39;</span><span class="si">{</span><span class="n">directory</span><span class="si">}</span><span class="s1">/</span><span class="si">{</span><span class="n">filename</span><span class="si">}</span><span class="s1">&#39;</span>
 
     <span class="nb">print</span><span class="p">(</span><span class="s1">&#39;----------------------------------------&#39;</span><span class="p">)</span>
-    <span class="nb">print</span><span class="p">(</span><span class="s1">&#39; mcal 0.3.0 (2026/01/29) by Matsui Lab. &#39;</span><span class="p">)</span>
+    <span class="nb">print</span><span class="p">(</span><span class="s1">&#39; mcal 0.3.1 (2026/02/05) by Matsui Lab. &#39;</span><span class="p">)</span>
     <span class="nb">print</span><span class="p">(</span><span class="s1">&#39;----------------------------------------&#39;</span><span class="p">)</span>
 
     <span class="k">if</span> <span class="n">args</span><span class="o">.</span><span class="n">read_pickle</span><span class="p">:</span>

{yu_mcal-0.3.0 → yu_mcal-0.3.1}/docs/_modules/mcal/utils/cif_reader.html

@@ -233,7 +233,7 @@
         </div>
         <article role="main" id="furo-main-content">
           <h1>Source code for mcal.utils.cif_reader</h1><div class="highlight"><pre>
-<span></span><span class="sd">&quot;&quot;&quot;CifReader beta (2026/01/29)&quot;&quot;&quot;</span>
+<span></span><span class="sd">&quot;&quot;&quot;CifReader beta (2026/02/05)&quot;&quot;&quot;</span>
 <span class="kn">import</span><span class="w"> </span><span class="nn">os</span>
 <span class="kn">import</span><span class="w"> </span><span class="nn">re</span>
 <span class="kn">import</span><span class="w"> </span><span class="nn">warnings</span>
@@ -457,9 +457,9 @@
         <span class="k">for</span> <span class="n">atom_idx</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">bonded_atoms</span><span class="p">:</span>
             <span class="k">for</span> <span class="n">i</span><span class="p">,</span> <span class="n">c</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">calc_cen_of_weight</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">sym_coords</span><span class="p">[</span><span class="n">atom_idx</span><span class="p">])):</span>
                 <span class="k">if</span> <span class="mi">1</span> <span class="o">&lt;=</span> <span class="n">c</span><span class="p">:</span>
-                    <span class="n">change</span> <span class="o">=</span> <span class="o">-</span><span class="nb">int</span><span class="p">(</span><span class="n">c</span><span class="p">)</span>
+                    <span class="n">change</span> <span class="o">=</span> <span class="o">-</span><span class="n">np</span><span class="o">.</span><span class="n">floor</span><span class="p">(</span><span class="n">c</span><span class="p">)</span>
                 <span class="k">elif</span> <span class="n">c</span> <span class="o">&lt;</span> <span class="mi">0</span><span class="p">:</span>
-                    <span class="n">change</span> <span class="o">=</span> <span class="nb">abs</span><span class="p">(</span><span class="nb">int</span><span class="p">(</span><span class="n">c</span><span class="p">))</span> <span class="o">+</span> <span class="mi">1</span>
+                    <span class="n">change</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">ceil</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">abs</span><span class="p">(</span><span class="n">c</span><span class="p">))</span>
                 <span class="k">else</span><span class="p">:</span>
                     <span class="n">change</span> <span class="o">=</span> <span class="mi">0</span>
                 <span class="bp">self</span><span class="o">.</span><span class="n">sym_coords</span><span class="p">[</span><span class="n">atom_idx</span><span class="p">,</span> <span class="n">i</span><span class="p">]</span> <span class="o">+=</span> <span class="n">change</span>

{yu_mcal-0.3.0 → yu_mcal-0.3.1}/docs/mcal.utils.html

@@ -246,7 +246,7 @@
 </section>
 <section id="module-mcal.utils.cif_reader">
 <span id="mcal-utils-cif-reader-module"></span><h2>mcal.utils.cif_reader module<a class="headerlink" href="#module-mcal.utils.cif_reader" title="Link to this heading">¶</a></h2>
-<p>CifReader beta (2026/01/29)</p>
+<p>CifReader beta (2026/02/05)</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="mcal.utils.cif_reader.CifReader">
 <em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">mcal.utils.cif_reader.</span></span><span class="sig-name descname"><span class="pre">CifReader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="_modules/mcal/utils/cif_reader.html#CifReader"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#mcal.utils.cif_reader.CifReader" title="Link to this definition">¶</a></dt>

{yu_mcal-0.3.0 → yu_mcal-0.3.1}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "yu-mcal"
-version = "0.3.0"
+version = "0.3.1"
 description = "Program for the calculation of mobility tensor for organic semiconductor crystals"
 requires-python = ">=3.9"
 dependencies = [

{yu_mcal-0.3.0 → yu_mcal-0.3.1}/src/mcal/mcal.py

@@ -147,7 +147,7 @@ def main():
     cif_path_without_ext = f'{directory}/{filename}'
 
     print('----------------------------------------')
-    print(' mcal 0.3.0 (2026/01/29) by Matsui Lab. ')
+    print(' mcal 0.3.1 (2026/02/05) by Matsui Lab. ')
     print('----------------------------------------')
 
     if args.read_pickle:

{yu_mcal-0.3.0 → yu_mcal-0.3.1}/src/mcal/utils/cif_reader.py

@@ -1,4 +1,4 @@
-"""CifReader beta (2026/01/29)"""
+"""CifReader beta (2026/02/05)"""
 import os
 import re
 import warnings
@@ -220,9 +220,9 @@ class CifReader:
         for atom_idx in self.bonded_atoms:
             for i, c in enumerate(self.calc_cen_of_weight(self.sym_coords[atom_idx])):
                 if 1 <= c:
-                    change = -int(c)
+                    change = -np.floor(c)
                 elif c < 0:
-                    change = abs(int(c)) + 1
+                    change = np.ceil(np.abs(c))
                 else:
                     change = 0
                 self.sym_coords[atom_idx, i] += change

{yu_mcal-0.3.0 → yu_mcal-0.3.1}/uv.lock

@@ -2216,7 +2216,7 @@ wheels = [
 
 [[package]]
 name = "yu-mcal"
-version = "0.3.0"
+version = "0.3.1"
 source = { editable = "." }
 dependencies = [
     { name = "matplotlib", version = "3.9.4", source = { registry = "https://pypi.org/simple" }, marker = "python_full_version < '3.10'" },