lasp-ase 0.0.2__py3-none-any.whl → 0.0.3__py3-none-any.whl

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Files changed (7) hide show
  1. lasp_ase/lasp.py +3 -3
  2. {lasp_ase-0.0.2.dist-info → lasp_ase-0.0.3.dist-info}/METADATA +1 -1
  3. lasp_ase-0.0.3.dist-info/RECORD +7 -0
  4. {lasp_ase-0.0.2.dist-info → lasp_ase-0.0.3.dist-info}/WHEEL +1 -1
  5. lasp_ase-0.0.2.dist-info/RECORD +0 -7
  6. {lasp_ase-0.0.2.dist-info → lasp_ase-0.0.3.dist-info}/licenses/LICENSE +0 -0
  7. {lasp_ase-0.0.2.dist-info → lasp_ase-0.0.3.dist-info}/top_level.txt +0 -0
lasp_ase/lasp.py CHANGED
@@ -26,10 +26,10 @@ class Lasp(FileIOCalculator):
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  self.atoms_input = None
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  self.do_forces = False
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  self.outfilename = 'lasp.out'
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-
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+ if not kwargs.get('command'):
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+ kwargs['command'] = self.command
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  FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
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- label, atoms,self.command,
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- **kwargs)
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+ label, atoms, **kwargs)
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  def write_input(self, atoms, properties=None, system_changes=None):
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  from ase.io import write
{lasp_ase-0.0.2.dist-info → lasp_ase-0.0.3.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: lasp_ase
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- Version: 0.0.2
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+ Version: 0.0.3
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  Summary: ASE calculator for LASP
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  Home-page: https://github.com/renpj/lasp_ase
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  Author:
lasp_ase-0.0.3.dist-info/RECORD ADDED
@@ -0,0 +1,7 @@
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+ lasp_ase/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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+ lasp_ase/lasp.py,sha256=r0CX1wYOmVQx8xc4H1u7eyBm4hIQCvol3PildReenZc,2343
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+ lasp_ase-0.0.3.dist-info/licenses/LICENSE,sha256=gy1aaulB2GMZ2ku-VLu2shfwLBQk2Gd2nFTQ0nTP5L4,1059
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+ lasp_ase-0.0.3.dist-info/METADATA,sha256=EApw_COR6eXIxOG54OSmersWKCQE0087ren6RRENndw,1096
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+ lasp_ase-0.0.3.dist-info/WHEEL,sha256=wUyA8OaulRlbfwMtmQsvNngGrxQHAvkKcvRmdizlJi0,92
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+ lasp_ase-0.0.3.dist-info/top_level.txt,sha256=RXNI5-63yJ1iIyiWglgwjBpQv-E8L4gWyYqa9Tba-VQ,9
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+ lasp_ase-0.0.3.dist-info/RECORD,,
{lasp_ase-0.0.2.dist-info → lasp_ase-0.0.3.dist-info}/WHEEL RENAMED
@@ -1,5 +1,5 @@
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  Wheel-Version: 1.0
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- Generator: setuptools (78.1.0)
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+ Generator: setuptools (80.10.2)
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  Root-Is-Purelib: true
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  Tag: py3-none-any
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lasp_ase-0.0.2.dist-info/RECORD DELETED
@@ -1,7 +0,0 @@
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- lasp_ase/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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- lasp_ase/lasp.py,sha256=FUA34vgjXu6rXvVorAcUxkt8jPVfTO1PlQwygVXU2qc,2310
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- lasp_ase-0.0.2.dist-info/licenses/LICENSE,sha256=gy1aaulB2GMZ2ku-VLu2shfwLBQk2Gd2nFTQ0nTP5L4,1059
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- lasp_ase-0.0.2.dist-info/METADATA,sha256=TEJ2S69ZO7Z9737lL4_xAfwhYNgMbhsyk7qipV6DjeY,1096
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- lasp_ase-0.0.2.dist-info/WHEEL,sha256=CmyFI0kx5cdEMTLiONQRbGQwjIoR1aIYB7eCAQ4KPJ0,91
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- lasp_ase-0.0.2.dist-info/top_level.txt,sha256=RXNI5-63yJ1iIyiWglgwjBpQv-E8L4gWyYqa9Tba-VQ,9
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- lasp_ase-0.0.2.dist-info/RECORD,,