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Description
Modify the current Python code to store the atomic species data (e.g., electronic configurations, electronic density properties, etc.) in an HDF5 structure. Enable initialization of a Species instance from this HDF5 file.
For each dataset (e.g., gaussian, nist, etc.), the goal is to have a single HDF5 file per element. For example for Carbon atom, the HDF5 file would have the rough structure:
├── C
├── C_-01_004_000
│ ├── Table(s)
├── C_-02_003_000
│ ├── Table(s)
...
Module associated with this change: species.py
Some of the methods/functions that are expected to change are:
SpeciesData
Species
load
dump
Tasks
- Design HDF5 structure for species datasets.
- Add methods to load and read data from HDF5 files
- Modify species.py module to initialize a Species from HDF5 data and dump an instance of Species to an HDF5 file
- Add tests