[fix] Fixed bug in direct XML parsing of UPF v2 PPs

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

BSD 3-Clause "New" or "Revised" License

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[fix] Fixed bug in direct XML parsing of UPF v2 PPs #1006

Open abussy opened 3 weeks ago

abussy commented 3 weeks ago

Fixed bug when parsing UPF files without NLCC. When there is no core correction, the default json behavior is to allocate an array for it filled with zeros. So far, the pugixml parser gave a size zero vector, leading to a crash. This PR fixes it.

toxa81 commented 1 week ago

cscs-ci run default