Skip to main content

Modules to handle electron-phonon models

Project description

elphmod logo

This is a collection of Python modules to handle electron-phonon models:

  • el - tight-binding models from Wannier90
  • ph - mass-spring models from Quantum ESPRESSO
  • elph - electron-phonon coupling from EPW
  • elel - Coulomb interaction from VASP
  • MPI - work distribution and shared memory
  • bravais - lattices, symmetries, and interpolation
  • dispersion - diagonalization on paths and meshes
  • dos - 2D tetrahedron methods
  • diagrams - susceptibilities, self-energies, etc.
  • occupations - step and delta smearing functions
  • eliashberg - parameters for McMillan's formula
  • plot - BZ plots, color models, and fatbands
  • misc - status bars etc.

Installation

To install the latest version of elphmod in a virtual environment:

python3 -m venv venv
source venv/bin/activate
python3 -m pip install elphmod

Alternatively, to install the latest development version:

python3 -m pip install --upgrade pip setuptools wheel
python3 -m pip install git+https://github.com/janberges/elphmod

elphmod can optionally be run in parallel via MPI (with shared-memory support). Using APT and pip, you can install the corresponding dependencies as follows:

sudo apt install libopenmpi-dev
python3 -m pip install mpi4py --no-binary=mpi4py

If you plan to work on elphmod itself, we recommend to download the complete repository and also install the requirements of examples and documentation:

git clone https://github.com/janberges/elphmod
python3 -m pip install -r elphmod/requirements.txt

Also consider adding the absolute paths to elphmod/elphmod and elphmod/bin to the environment variables PYTHONPATH and PATH, respectively.

Documentation

The documentation can be found at https://janberges.github.io/elphmod. It has been automatically generated from the NumPy-style docstrings in the source code using Sphinx:

cd doc
make html
firefox html/index.html

Please also have a look at the examples:

cd examples
mpirun python3 electrons.py

Licence

This program 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.

This program 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 this program. If not, see https://www.gnu.org/licenses/.

Copyright (C) 2021 elphmod Developers

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

elphmod-0.9.tar.gz (94.3 kB view details)

Uploaded Source

Built Distribution

elphmod-0.9-py3-none-any.whl (95.6 kB view details)

Uploaded Python 3

File details

Details for the file elphmod-0.9.tar.gz.

File metadata

  • Download URL: elphmod-0.9.tar.gz
  • Upload date:
  • Size: 94.3 kB
  • Tags: Source
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/3.7.1 importlib_metadata/4.3.1 pkginfo/1.8.2 requests/2.22.0 requests-toolbelt/0.9.1 tqdm/4.61.0 CPython/3.8.10

File hashes

Hashes for elphmod-0.9.tar.gz
Algorithm Hash digest
SHA256 35a1cce4a6ebedfdd743c8541d8c63e325a609c3bad842951430482786c6c856
MD5 8c477263bcb6be2eeda0844ec3737f1e
BLAKE2b-256 4d64c6cab8a4b2d5cbf1055e9c9bca7cda67564d8e819415fbc92df845dd06e4

See more details on using hashes here.

Provenance

File details

Details for the file elphmod-0.9-py3-none-any.whl.

File metadata

  • Download URL: elphmod-0.9-py3-none-any.whl
  • Upload date:
  • Size: 95.6 kB
  • Tags: Python 3
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/3.7.1 importlib_metadata/4.3.1 pkginfo/1.8.2 requests/2.22.0 requests-toolbelt/0.9.1 tqdm/4.61.0 CPython/3.8.10

File hashes

Hashes for elphmod-0.9-py3-none-any.whl
Algorithm Hash digest
SHA256 6cabf80f7f9eed615b9ff103e1f7678f82f169c1ee822ba002a902b74ed3c4dc
MD5 db486f606613d0ac3e557d3d5c9a5379
BLAKE2b-256 d054d73d9e920d961fd8b190cf9e6b1aa2f78de0aa23be727930e16d199ba52f

See more details on using hashes here.

Provenance

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page