[feature] magnetic enumeration

ezpzbz / aiida-supercell

AiiDA plugin for Supercell program

MIT License

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[feature] magnetic enumeration #2

Open ezpzbz opened 3 years ago

ezpzbz commented 3 years ago

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 3 years ago

Following tasks need to be done before openning PR:

[x] 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
[x] 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