ben-chem-tools 0.2.0__py3-none-any.whl → 0.4.0__py3-none-any.whl

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Files changed (6) hide show
  1. ben_chem_tools/geometries.py +3 -3
  2. {ben_chem_tools-0.2.0.dist-info → ben_chem_tools-0.4.0.dist-info}/METADATA +1 -1
  3. ben_chem_tools-0.4.0.dist-info/RECORD +7 -0
  4. ben_chem_tools-0.2.0.dist-info/RECORD +0 -7
  5. {ben_chem_tools-0.2.0.dist-info → ben_chem_tools-0.4.0.dist-info}/WHEEL +0 -0
  6. {ben_chem_tools-0.2.0.dist-info → ben_chem_tools-0.4.0.dist-info}/entry_points.txt +0 -0
ben_chem_tools/geometries.py CHANGED
@@ -18,11 +18,11 @@ class xyz_atom:
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  except ValueError:
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  raise ValueError("x_coord must be a numeric value.")
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  try:
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- self.y_coord = float(x_coord)
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+ self.y_coord = float(y_coord)
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  except ValueError:
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  raise ValueError("y_coord must be a numeric value.")
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  try:
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- self.z_coord = float(x_coord)
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+ self.z_coord = float(z_coord)
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  except ValueError:
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  raise ValueError("z_coord must be a numeric value.")
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@@ -79,7 +79,7 @@ class xyz_molecule:
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  def from_cclib_vals(cls,atom_nums,atom_coords):
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  acc = []
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  for atom_num,atom_coord in zip(atom_nums,atom_coords):
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- acc.append(xyz_atom.from_cclib_vals(atom_num,atom_coords))
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+ acc.append(xyz_atom.from_cclib_vals(atom_num,atom_coord))
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  return cls(acc)
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  @classmethod
{ben_chem_tools-0.2.0.dist-info → ben_chem_tools-0.4.0.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.3
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  Name: ben-chem-tools
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- Version: 0.2.0
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+ Version: 0.4.0
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  Summary: common useful tools for computational chemistry
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  Author: Ben
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  Author-email: Ben <bennyp2494@gmail.com>
ben_chem_tools-0.4.0.dist-info/RECORD ADDED
@@ -0,0 +1,7 @@
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+ ben_chem_tools/__init__.py,sha256=WxmVwpqbKRK5Jskrg2h7bRw5eWxB-Kk11uU4Rt8T8uY,306
2
+ ben_chem_tools/geometries.py,sha256=XeEfArYTmnZ9cvLXBYZ-1tbaT-t4nxQHOKgaDnb7BoA,4694
3
+ ben_chem_tools/input_creation.py,sha256=C9reD8meO4A13hydugaUAsSpdqJKvDDc-BqqHLH_Js0,5328
4
+ ben_chem_tools-0.4.0.dist-info/WHEEL,sha256=ZyFSCYkV2BrxH6-HRVRg3R9Fo7MALzer9KiPYqNxSbo,79
5
+ ben_chem_tools-0.4.0.dist-info/entry_points.txt,sha256=EdNGlhX6tyQEG45tvftVxZWsuL91D4dBhsZlf4JGlNY,56
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+ ben_chem_tools-0.4.0.dist-info/METADATA,sha256=DuW2Ovx5jSdWaq7fLN35iFEoQ_RRQv3xYGNGzQlAtr4,446
7
+ ben_chem_tools-0.4.0.dist-info/RECORD,,
ben_chem_tools-0.2.0.dist-info/RECORD DELETED
@@ -1,7 +0,0 @@
1
- ben_chem_tools/__init__.py,sha256=WxmVwpqbKRK5Jskrg2h7bRw5eWxB-Kk11uU4Rt8T8uY,306
2
- ben_chem_tools/geometries.py,sha256=_JHTUmUrjnw1gaUu4Yvbfw-S2hlTop3-_CNNJAGvUpo,4695
3
- ben_chem_tools/input_creation.py,sha256=C9reD8meO4A13hydugaUAsSpdqJKvDDc-BqqHLH_Js0,5328
4
- ben_chem_tools-0.2.0.dist-info/WHEEL,sha256=ZyFSCYkV2BrxH6-HRVRg3R9Fo7MALzer9KiPYqNxSbo,79
5
- ben_chem_tools-0.2.0.dist-info/entry_points.txt,sha256=EdNGlhX6tyQEG45tvftVxZWsuL91D4dBhsZlf4JGlNY,56
6
- ben_chem_tools-0.2.0.dist-info/METADATA,sha256=X4BdZ40Evl195FtcaHnhnir5LDjZeDsSX1m4AyPVZkE,446
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- ben_chem_tools-0.2.0.dist-info/RECORD,,