lasp-ase 0.0.3__tar.gz → 0.0.4__tar.gz

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.
Files changed (12) hide show
  1. {lasp_ase-0.0.3 → lasp_ase-0.0.4}/PKG-INFO +1 -1
  2. {lasp_ase-0.0.3 → lasp_ase-0.0.4}/lasp_ase/lasp.py +5 -6
  3. {lasp_ase-0.0.3 → lasp_ase-0.0.4}/lasp_ase.egg-info/PKG-INFO +1 -1
  4. {lasp_ase-0.0.3 → lasp_ase-0.0.4}/setup.py +1 -1
  5. {lasp_ase-0.0.3 → lasp_ase-0.0.4}/LICENSE +0 -0
  6. {lasp_ase-0.0.3 → lasp_ase-0.0.4}/README.md +0 -0
  7. {lasp_ase-0.0.3 → lasp_ase-0.0.4}/lasp_ase/__init__.py +0 -0
  8. {lasp_ase-0.0.3 → lasp_ase-0.0.4}/lasp_ase.egg-info/SOURCES.txt +0 -0
  9. {lasp_ase-0.0.3 → lasp_ase-0.0.4}/lasp_ase.egg-info/dependency_links.txt +0 -0
  10. {lasp_ase-0.0.3 → lasp_ase-0.0.4}/lasp_ase.egg-info/requires.txt +0 -0
  11. {lasp_ase-0.0.3 → lasp_ase-0.0.4}/lasp_ase.egg-info/top_level.txt +0 -0
  12. {lasp_ase-0.0.3 → lasp_ase-0.0.4}/setup.cfg +0 -0
{lasp_ase-0.0.3 → lasp_ase-0.0.4}/PKG-INFO 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: 0.0.3
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+ Version: 0.0.4
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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 → lasp_ase-0.0.4}/lasp_ase/lasp.py RENAMED
@@ -10,11 +10,6 @@ from ase.calculators.calculator import FileIOCalculator
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  class Lasp(FileIOCalculator):
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- if 'ASE_LASP_COMMAND' in os.environ:
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- command = os.environ['ASE_LASP_COMMAND']
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- else:
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- command = 'mpirun -np 2 lasp'
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-
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  implemented_properties = ['energy', 'forces']
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  def __init__(self, restart=None,
@@ -27,7 +22,11 @@ class Lasp(FileIOCalculator):
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  self.do_forces = False
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  self.outfilename = 'lasp.out'
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  if not kwargs.get('command'):
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- kwargs['command'] = self.command
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+ if 'ASE_LASP_COMMAND' in os.environ:
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+ command = os.environ['ASE_LASP_COMMAND']
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+ else:
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+ command = 'mpirun -np 2 lasp'
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+ kwargs['command'] = command
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  FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
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  label, atoms, **kwargs)
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{lasp_ase-0.0.3 → lasp_ase-0.0.4}/lasp_ase.egg-info/PKG-INFO 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: 0.0.3
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+ Version: 0.0.4
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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 → lasp_ase-0.0.4}/setup.py RENAMED
@@ -8,7 +8,7 @@ install_requires = [
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  ]
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  setuptools.setup(
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  name="lasp_ase",
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- version="0.0.3",
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+ version="0.0.4",
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  author="",
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  description="ASE calculator for LASP",
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  long_description=long_description,
{lasp_ase-0.0.3 → lasp_ase-0.0.4}/LICENSE RENAMED
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{lasp_ase-0.0.3 → lasp_ase-0.0.4}/README.md RENAMED
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{lasp_ase-0.0.3 → lasp_ase-0.0.4}/lasp_ase/__init__.py RENAMED
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{lasp_ase-0.0.3 → lasp_ase-0.0.4}/setup.cfg RENAMED
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