Hdf5 versions support and refactoring promolecule #161
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1. Updated run module for numeric dataset 2. Created customized HDF5 file creator for numeric 3. Migrated all old files from msgpack to HDF5 #handle wildcard case while loading the element
1. Updated run module for nist dataset 2. Created customized HDF5 file creator for nist 3. Migrated all old files from msgpack to HDF5
- Versioned file naming: datasets_data-v{version:03d}.h5 pattern (v000, v001, etc.)
- Kept the latest version HDF5 file open by default.
- Opens/closes specific version files only when explicitly requested.
1. test_api: skip when dataset is numeric, since numeric datasets do not support orbital gradients 2. gaussian: updated grid.shape to 1000 3. test_nist: treat None and NaN as equivalent for the energy field, as empty values in the HDF5 file are assigned NaN 4. test_wfn_slater: treat None and NaN as equivalent for the mu and eta fields
- Updated `load`, `compile_species`, and `datafile` to work with the new global database structure. - Each dataset has its own HDF5 file. - Enables more efficient memory usage by avoiding loading all datasets into one monolithic file.
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