Currently, the class MolecularData can save and store information using an HDF5 container. But some information, in particular arrays that can grow to be large like the integrals, RDMs and CC amplitudes are stored independently as numpy arrays. The logic behind this made sense for earlier versions of the code where we used pickle. Because sometimes you want to load some information but not all of it. However, the HDF5 container already has the property that it only loads the data you ask for. Accordingly, we should make sure that all data is saved in one HDF5 file.
jarrodmcc
commented
7 years ago
Currently, the class MolecularData can save and store information using an HDF5 container. But some information, in particular arrays that can grow to be large like the integrals, RDMs and CC amplitudes are stored independently as numpy arrays. The logic behind this made sense for earlier versions of the code where we used pickle. Because sometimes you want to load some information but not all of it. However, the HDF5 container already has the property that it only loads the data you ask for. Accordingly, we should make sure that all data is saved in one HDF5 file.