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[GSoC] Set up HDF5 file for element's periodic data #147

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@gabrielasd

Description

@gabrielasd

Translate the current periodic module code and associated CSV files into a HDF5 structure that can be accessed via Species class @Property methods.

Modules associated with this change:
periodic.py
species.py

Data files associated with change:
data csv
data provenance & descrption

Example of current Species property method affected by change:

AtomDB/atomdb/species.py

Lines 472 to 482 in 464f116

def atmass(self):
r"""Atomic mass in atomic units.
Returns
-------
atmass : dict
Two options are available: the isotopically averaged mass 'stb', and the mass of the most
common isotope 'nist'. For references corresponding to each type check
https://github.com/theochem/AtomDB/blob/master/atomdb/data/data_info.csv
"""

Tasks

  • Port information in csv files to HDF5 format (e.g., atomic number, symbol, covalent radius, etc.). This step may involve deciding a data schema for the HDF5 file and writing a script to port the data.
  • Refactor the periodic module
  • Refactor Species to load periodic data from HDF5;relevant function:
    def scalar(method):
    )
  • Fix periodic test module

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