AtomDB is a database of atomic and ionic properties.

python -m pip install -e .

~/git/atomdb % python -m atomdb -h
usage: python -m atomdb [-h] [-c] [-q] [-e E] dataset elem basis charge mult

Compile and/or query an AtomDB entry

positional arguments:
  dataset     name of dataset
  elem        element symbol
  basis       basis set
  charge      charge
  mult        multiplicity

optional arguments:
  -h, --help  show this help message and exit
  -c          compile the specified entry
  -q          query the specified entry
  -e E        excitation level

If AtomDB is installed in a directory for which you do not have write permissions, or if you'd rather store your AtomDB database in another directory (or you already have one), then you can set the ATOMDB_DATAPATH environment variable to the directory of your choice; either a non-existing directory, or an existing AtomDB database.

On release, AtomDB should come with compiled database files pre-installed in the default ATOMDB_DATAPATH. Raw data files containing the output of electronic structure computations will be hosted in another Git repo (AtomDB-Data) via LFS. If you are a developer working on compiling new database entries or writing new datasets, then you can set ATOMDB_DATAPATH to the location of the AtomDB-Data repo on your computer.

Send Michael your SSH public key and ask him for the current URL for the AtomDB-Data repo.

You can help by writing features, properties, and datasets, or by running computations! 🙂

• Add functions for dealing with multiple database entries at once
• Add more properties (C-DFT, SP-CDFT, etc.) See the [properties list](https://docs.google.com/spreadsheets/d/1_N-wvdiSEjHuCrhf9t14a114BRIzcugmE8sRww5XUTY/edit?usp=sharing)
• Add more datasets (Hartree-Fock, some useful DFT calcs...?)
• Get the NIST dataset, and add those dataset-independent fields to the DB entries
• Make all field names consistent with IOData
• See Issues tab

2021 QuantumElephant 🐘 AtomDB ⚛