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XspectraCrystalWorkChain: Enable Symmetry Data Inputs #1028

Merged
merged 4 commits into from
Jul 11, 2024
Merged

XspectraCrystalWorkChain: Enable Symmetry Data Inputs #1028

merged 4 commits into from
Jul 11, 2024

Commits on Jul 11, 2024

  1. XspectraCrystalWorkChain: Enable Symmetry Data Inputs 

    Adds an input namespace for the `XspectraCrystalWorkChain` which
allows the user to define the spacegroup and equivalent sites data
for the incoming structure, thus instructing the WorkChain to generate
structures and run calculations for only the sites specified.

Changes:
* Adds the `symmetry_data` input namespace to `XspectraCrystalWorkChain`,
  which the `WorkChain` will use to generate structures and set the list
of polarisation vectors to calculate.
* Adds input validation steps for the symmetry data to check for
  required information and for entries which may cause a crash, though
does not check for issues beyond this in order to maximise flexibility
of use.
* Fixes an oversight in `get_xspectra_structures` where the `supercell`
  entry was not returned to the outputs when external symmetry data were
provided by the user.
    @PNOGillespie @sphuber
    PNOGillespie authored and sphuber committed Jul 11, 2024
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  2. XspectraCrystalWorkChain: Requested Changes 1 

    Changes requested for PR aiidateam#1028:

* Small refactor of input validation code to condense checks into fewer
  lines.
* Re-arranged checks to ensure that `site_index` validation occurs
  *after* `required_keys` are checked. Previous behaviour would not
indicate which entry/entries were missing the `site_index`
* Fixed a small formatting error in the error message for mismatch in
  absorbing elements.
    @PNOGillespie @sphuber
    PNOGillespie authored and sphuber committed Jul 11, 2024
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  3. XspectraCrystalWorkChain: Simplify Validation Check Logic 

    Co-authored-by: Xing Wang <[email protected]>
    @PNOGillespie @superstar54 @sphuber
    2 people authored and sphuber committed Jul 11, 2024
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  4. XspectraCrystalWorkChain: Correct Error Handling 

    Changes requested for PR aiidateam#1028 (2)

Corrects error handling behaviour for `validate_inputs` to use `return`
rather than `raise`.

Also fixes minor formatting errors in `symmetry_data` `help` entry and
removes unnecessary uses of `+`.
    @PNOGillespie @sphuber
    PNOGillespie authored and sphuber committed Jul 11, 2024
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