…
: This file is part of AtomDB.
:
: AtomDB is free software: you can redistribute it and/or modify it under
: the terms of the GNU General Public License as published by the Free
: Software Foundation, either version 3 of the License, or (at your
: option) any later version.
:
: AtomDB is distributed in the hope that it will be useful, but WITHOUT
: ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
: FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
: for more details.
:
: You should have received a copy of the GNU General Public License
: along with AtomDB. If not, see http://www.gnu.org/licenses/.

AtomDB

|Python3.9| |Github|

About

AtomDB is a database of atomic and ionic properties.

Installation

… code-block::

python -m pip install -e .

Usage

… code-block::

~/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.

Contributing

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

TODO

- 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


Citations
---------

2021 QuantumElephant 🐘 AtomDB ⚛

.. |Python3.9| image:: http://img.shields.io/badge/python-3.9-blue.svg
   :target: https://docs.python.org/3/
.. |Github| image:: https://img.shields.io/badge/quantumelephant-black.svg?logo=GitHub
   :target: https://github.com/quantumelephant/atomdb/