wuchiz
Results
2
issues of
wuchiz
I would like to use scanner (start from last result) in QMMM-PBC simulation. However, directly applying itrf.add_mm_charges to the instance created by pyscf.M will results in an error. If I...
I saw from recipe website that DFTB+ support GPU acceleration now. But there is not tutorial on how to build the version with GPU acceleration. Moreover, will python api also...