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Cp2kDielectricWorkChain #123

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@AndresOrtegaGuerrero AndresOrtegaGuerrero commented Apr 14, 2023 •
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This PR includes a cp2k workchain that computes the dielectric constant, and a test example.
This workchain aims to be part of the future PointDefectWorkchain

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  1. dielectric_constants_workchain.py
  2. example_cp2k_epsilon.py

The other files were modified do to a pre-commit update #122

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AndresOrtegaGuerrero commented Apr 18, 2023 •
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New inspect functions have been included in dielectric_constants_workchain.py to verify that the sub process finished successfully. The workchain doesnt included an input as code since aiida.orm Code is deprecated an now it contains different classes like InstalledCode or PortableCode ... limiting future test or usage

@AndresOrtegaGuerrero AndresOrtegaGuerrero marked this pull request as draft April 28, 2023 12:40
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