[feature] magnetic enumeration
Opened this issue · 1 comments
ezpzbz commented
I am a writing a workchain that takes one/few of SupercellCalculation
output structures as well as few extra input parameters regarding the magnetic enumeration, performs the enumeration and outputs the resulting structures (ready for computation).
This issue serves as a tracker of progress.
ezpzbz commented
Following tasks need to be done before openning PR:
- Implementing the workchain
- Adding
output_parameters
dictionary to workchain which would contain space group information + number of symmetry operations? - Testing with few examples + one example where input would be
SinglefileData
- Updating GitHub Actions
- Adding relevant documentation
- Check coverage to see if I can add more examples or improve code to reduce the misses
- Increment version to
1.1.0