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Additions to doped Quantum ESPRESSO functionalities - #153

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Additions to doped Quantum ESPRESSO functionalities#153
Ath088 wants to merge 85 commits into
SMTG-Bham:developfrom
Ath088:main

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@Ath088

@Ath088 Ath088 commented Jun 21, 2026

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This pull request consists of additions to the Doped Quantum ESPRESSO functionalities.

Important highlights are:

  1. eFNV and FNV charge correction functions with Quantum ESPRESSO (QE).
  2. Notebooks and tests for MgO and Sb2Si2Te6 QE workflows.
  3. Functionalities for generating QE input files for convergence and relaxation.

@Ath088
Ath088 marked this pull request as draft June 21, 2026 13:36
@kavanase kavanase added the enhancement New feature or request label Jun 22, 2026
@SMTG-Bham SMTG-Bham deleted a comment from coderabbitai Bot Jun 22, 2026
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Thanks for pushing on with this @Ath088!

Some suggestions:

  • Looks like there's currently some overlap/duplication between the two test_qe_...py files? (Sb2Si2Te6 tests)
  • As discussed, we should add tests for QE input file generation and competing phases
  • For the QE input file generation, it would be best to have this in a separate module (like doped.vasp) rather than in the doped.generation module (which should stay calculator-agnostic).

@SMTG-Bham SMTG-Bham deleted a comment from coderabbitai Bot Jul 21, 2026
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coderabbitai Bot commented Jul 21, 2026

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