excitingtools 1.7.1

Utilities for aiding in the construction of exciting inputs and the postprocessing exciting outputs.

excitingtools

excitingtools is a collection of modules to facilitate the generation of exciting inputs and the post-processing of exciting outputs.

excitingtools currently provides functionality for:

• Generation of the exciting input XML file using Python classes:

  • Automatically supported for the whole input file through dynamic class construction
  • Currently tested for groundstate, structure, BSE and bandstructure

• Parsing of exciting outputs into Python dictionaries

• High-level class API for interacting with results:

  • Currently implemented for eigenvalues, band structure and DOS (without SO coupling)

making it is possible to define a calculation, run it, and parse the relevant outputs all from within Python.

excitingtools is used by, or in conjunction with:

• exciting's regression-testing framework
  • Parsing of output data
• exciting's Jupyter notebook tutorials
  • Data handling
• Atomic Simulation Environment (ASE)
  • Input and output handling in ASE's exciting calculator
• Jobflow
  • For the development of complex, automated exciting workflows

Installation

If one wishes to import excitingtools in their own scripts, it can be installed from this project's root directory ($EXCITING_ROOT/tools/exciting_tools).

Although not strictly necessary, it is strongly recommended to use a virtual environment to manage Python packages. There are several solutions available, including venv, (mini)conda and pipx.

To set up a venv:

# Create a directory `excitingvenv` containing our venv
python3 -m venv excitingvenv
# Activate the environment
source excitingvenv/bin/activate

Before installing excitingtools, you should upgrade pip and setuptools:

python3 -m pip install --upgrade --force pip
pip install --upgrade setuptools

No matter which type of environment or none is used, it should always be verified that the Python version is compatible with excitingtools (>=3.7) and that pip is up-to-date (>=22.0) and also points to the same Python version.

Now you can proceed to install excitingtools from exciting's's root:

python3 -m pip install tools/exciting_tools

Alternatively, you can download it directly from PyPI:

pip install excitingtools

External Package Dependencies

If a new external dependency is introduced to the package, this also requires adding to pyproject.toml such that pip is aware of the new dependency.

Basic File Structure

In general, modules should begin with a docstring giving an overview of the module's purpose. External python libraries should then be imported, followed by a space, then local modules belonging to excitingtools. Local modules should be loaded with absolute paths rather than relative paths or prepending the system path sys.path.insert(0,'/path/to/module_directory'):

"""
Functions that operate on lattice vectors 
"""
import numpy as np

from excitingtools.maths.math_utils import triple_product

Exposed modules, forming user API, should be defined in __init__.py where ever possible.

Code Checking and Formatting

We currently favour the ruff formatter, which by default applies PEP8 formatting to the code. Additional rule selection and configuration can be found in the pyproject.toml file.

After installing ruff via pip, if you are in the root directory of excitingtools, you can simply type:

ruff check excitingtools/path/to/file.py

This will check the selected file for common errors. Without a path the whole project will be checked.

Some problems can be solved automatically with enabling the --fix feature:

ruff check --fix excitingtools/path/to/file.py

Afterward, you can type

ruff format excitingtools/path/to/file.py

and it will do the formatting for you for the selected file, or again for the whole project without an argument. Check out the docs for more options.

Documentation

Writing Documentation

All functions and classes should be documented. The favoured docstring is reStructuredText:

class SimpleEquation:
   def demo(self, a: int, b: int, c: int) -> list:
    """Function definition.

    :param int a: quadratic coefficient
    :param int b: linear coefficient 
    :param c: free term
    :type c: int
    :return list y: Function values   
    """

where the type can be specified in the param description, or separately using the type tag. For more details on the documentation syntax, please refer to this link. The google style guide for reStructuredText docstrings is also acceptable to follow.

Generating Documentation

Documentation can straightforwardly be generated using the pdoc package:

pip install pdoc
pdoc -o documentation -d restructuredtext --math excitingtools/

• TODO(Alex) Issue 57. Set up generation of documentation from docstrings, with Sphinx

Basic Usage

Input XML Generation

excitingtools maps the XML tags and attributes of input.xml onto Python classes, enabling the generation of XML-formatted inputs directly from Python. A simple ground state calculation could like this:

import ase
import numpy as np

from excitingtools import ExcitingStructure, ExcitingGroundStateInput, ExcitingInputXML

# Lattice and positions in angstrom, as expected by ASE
lattice = np.array([[3.168394160510246,   0.0,                0.0],
                    [-1.5841970805453853, 2.7439098312114987, 0.0],
                    [0.0,                 0.0,                39.58711265]])
positions = np.array([[0.00000000, 0.00000000, 16.68421565],
                      [1.58419708, 0.91463661, 18.25982194],
                      [1.58419708, 0.91463661, 15.10652203],
                      [1.58419708, 0.91463661, 22.90251866],
                      [0.00000000, 0.00000000, 24.46831689],
                      [0.00000000, 0.00000000, 21.33906353]])
symbols = ['W', 'S', 'S', 'Mo', 'S', 'S']
atoms = ase.atoms.Atoms(symbols=symbols, positions=positions, cell=lattice)

structure = ExcitingStructure(atoms, species_path='.')

ground_state = ExcitingGroundStateInput(
    rgkmax=8.0,
    do="fromscratch",
    ngridk=[6, 6, 6],
    xctype="GGA_PBE_SOL",
    vkloff=[0, 0, 0],
    tforce=True,
    nosource=False
    )

input_xml = ExcitingInputXML(structure=structure, 
                             groundstate=ground_state, 
                             title="My exciting Crystal")

input_xml.write("input.xml")

Here we defined the attributes required to perform a ground state calculation as seperate classes, and composed the final XML string with ExcitingInputXML class. If the user does not have access to ASE, they can instead use a List[dict] to define the container with atoms data:

atoms = [{'species': 'W', 'position': [0.00000000, 0.00000000, 16.68421565]},
         {'species': 'S', 'position': [1.58419708, 0.91463661, 18.25982194]},
         {'species': 'S', 'position': [1.58419708, 0.91463661, 15.10652203]},
         {'species': 'Mo','position': [1.58419708, 0.91463661, 22.90251866]},
         {'species': 'S', 'position': [0.00000000, 0.00000000, 24.46831689]},
         {'species': 'S', 'position': [0.00000000, 0.00000000, 21.33906353]}]

structure = ExcitingStructure(atoms, lattice, species_path='.')

Additional examples can be found in the test cases, exciting_tools/tests/input. We note that not all XML tags currently map onto Python classes. One can consult exciting_tools/excitingtools/input to see what is available. Development follows a continuous integration and deployment workflow, therefore if one wishes for additional features, please make a request on GitHub issues or open a merge request.

Binary Execution

Next we can define a runner and run our calculation:

from excitingtools.runner.runner import BinaryRunner

runner = BinaryRunner('exciting_smp', run_cmd='', omp_num_threads=4, time_out=500)
run_status = runner.run()

Parsing Outputs

After the successful completion of the calculation, we can parse the relevant output files as dictionaries, using parse. These are the main files one would be interested in after performing a ground state calculation, for example:

from excitingtools import parse

info_out: dict = parse("INFO.OUT")
eigval_info: dict = parse("eigval.xml")
atoms_info: dict = parse("atoms.xml")

A full list of parsers is provided in excitingtools/exciting_dict_parsers/parser_factory.py. If we wish to perform analysis of the data, excitingtools provides classes with high-level API. To perform a band structure plot using the BandData class:

""" Plot silicon band structure
"""
import matplotlib.pyplot as plt

from excitingtools.exciting_obj_parsers.ks_band_structure import parse_band_structure
from excitingtools.dataclasses.band_structure import BandData

band_data: BandData = parse_band_structure("bandstructure.xml")
vertices, labels = band_data.band_path()

ha_to_ev = 27.2114
fig, ax = plt.subplots(figsize=(6, 9))

ax.set_xticks(vertices)
ax.set_xticklabels(labels)
plt.ylabel('Energy (eV)')

# Font sizes
ax.yaxis.label.set_size(20)
ax.tick_params(axis='both', which='major', labelsize=20)

# Vertical lines at high symmetry points
for x in vertices:
    plt.axvline(x, linestyle='--', color='black')

# Fermi reference
e_fermi = 0.0
# Number of valence bands
n_valence = 4

# Colour valence and conduction bands differently
line_colour = {key:'blue' for key in range(0, n_valence)}
line_colour.update({key:'red' for key in range(n_valence, band_data.n_bands)})

for ib in range(0, band_data.n_bands):
    plt.plot(band_data.flattened_k_points, ha_to_ev * band_data.bands[:, ib], color=line_colour[ib])

Tests demonstrating further usage are present in excitingtools/tests/dataclasses. We note that the high-level objects and their parsers are separated. In principle, the data classes should only define a sensible schema or API for accepting relevant data, rather than know anything about the parsing. Object parsers (defined in obj_parsers) by definition should return to data classes, but the data classes dictate the format of the data, not vice versa.

Testing

Every function should have a test where possible, unless the function is correct by inspection. The naming convention for a module called module.py is to prepend it with test_, which allows it to be automatically recognised and run by pytest:

excitingtools/module.py       # Collection of functions
tests/test_module.py          # Collection of tests for functions in module.py

Tests are intended to be run using pytest, for which the documentation can be found here. One is able to run pytest from the exciting_tools root with no arguments. By default, all test files, classes and functions defined in the specification, exciting_tools/pytest.ini, will get executed.

Parsers

The parsers are used in the test suite. Therefore, they should only return dictionaries with a specific structure.

The tolerance comparison will only evaluate the values of lowest-nested keys. As such, one should consider how they structure the parsed data. For example, it makes more sense to structure data like:

{‘wannier1’: {‘localisation_vector’: np.array(shape=(3)),
              ‘Omega’: float
             }
}

such that the tolerances will be w.r.t. localisation_vector, and Omega, rather than using the structure:

{‘localisation_vector’: {‘wannier1’:  np.array(shape=(3))
                         ‘wannier2’:  np.array(shape=(3))
                        },
 ‘Omega’: {‘wannier1’:  float
           ‘wannier2’:  float
          }
}

which will results in tolerances defined w.r.t. wannier1 and wannier2. One can see in the latter case, there is no distinction between localisation_vector and Omega. In general, we’re more likely to want to set different tolerances for different properties, rather than for different functions with the same set of properties. One could also structure the data like:

{‘localisation_vector’: np.array(shape=(n_wannier, 3)),
 ‘Omega’: : np.array(shape=(n_wannier)
}

where the less serialised data removes the key nesting.

Uploading to PyPi

excitingtools is available as a separate package on PyPi. In order to upload a new version:

# Ensure twine is installed
pip3 install --upgrade twine build
# Build the wheels
cd $EXCITINGROOT/tools/exciting_tools
python3 -m build

# Test the distribution and uploading (one requires a test-PyPi account)
twine check dist/*
twine upload --repository-url https://test.pypi.org/legacy/ dist/*

# Upload to PyPi
twine upload dist/*

Before doing so, please ensure the semantic versioning is appropriately updated in pyproject.toml.

Contributors

The following people (in alphabetic order by their family names) have contributed to excitingtools:

• Alexander Buccheri
• Hannah Kleine
• Martin Kuban
• Benedikt Maurer
• Ronaldo Pela
• Fabian Peschel
• Daniel Speckhard
• Elisa Stephan
• Mara Voiculescu