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Enable Python API for counter-poise corrections #122

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4 tasks
awvwgk opened this issue Nov 30, 2024 · 0 comments · May be fixed by #128
Open
4 tasks

Enable Python API for counter-poise corrections #122

awvwgk opened this issue Nov 30, 2024 · 0 comments · May be fixed by #128
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enhancement New feature or request python related to the Python API
Milestone
v1.3.0

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@awvwgk
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awvwgk commented Nov 30, 2024

Export counter-poise specific functions to Python APIs

  • interface module
  • QCSchema support
  • ASE support
  • PySCF support
@awvwgk awvwgk added enhancement New feature or request python related to the Python API labels Nov 30, 2024
@awvwgk awvwgk added this to the v1.3.0 milestone Nov 30, 2024
@awvwgk awvwgk linked a pull request Dec 1, 2024 that will close this issue
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enhancement New feature or request python related to the Python API
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v1.3.0
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Support counter-poise calculations in Python API awvwgk/simple-dftd3
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@awvwgk