Peter Gillespie

icon company School of Chemistry, Trinity College Dublin icon location Trinity College, College Green, Dublin 2, Ireland

Results 1 issues of Peter Gillespie

Add feature: `XspectraBaseWorkChain`

In this PR we propose a `BaseRestartWorkChain` implementation for `xspectra.x` calculations to handle automatic restarts and automate some processes for setting `XspectraCalculation` inputs: * Uses an input `StructureData` node in...