tsitsvero

SOAP computation hangs when `calc` is not `None` in ASE trajectory

2

Seems like there's a bug that hangs computations of SOAP descriptors when the input ASE trajectory snapshots have calculators assigned. Tried with dscribe 1.2.1. ```python for mol in mol_traj: mol.calc=XTB(method="GFN2-xTB")...

Is conda installation available for qe-gipaw?

2

Is conda installation available for qe-gipaw? It seems gipaw.x is not included with default qe conda installation...