dftio

dftio is to assist machine learning communities in transcribing and manipulating DFT output into a format that is easy to read or used by machine learning models.

dftio uses multiprocessing to paralleling the processing, and provide a standard dataset class that reads the processed dataset directly.

Installation

Using the install script (Recommended)

The easiest way to install dftio is using the provided installation script:

# CPU version (default)
./install.sh

# Or for GPU with CUDA 12.1
./install.sh cu121

Manual installation with UV

If you prefer manual installation:

# Install UV if you haven't already
pip install uv

# Install dftio (CPU version)
uv sync

# Or for GPU version
uv sync --find-links https://data.pyg.org/whl/torch-2.5.0+cu121.html

Using pip (from PyPI - coming soon)

pip install dftio

Note: dftio depends on torch-scatter which requires special handling. The install script automatically manages this for you.

Supports

Current:

| Package | Structure | Eigenvalues | Hamiltonian | Density matrix | Overlap matrix | Total energy | |:--------:|:---------:|:-----------:| :----: | :----: | :----: | :----: | | ABACUS | √ | √ | √ | √ | √ | √ | | RESCU | √ | | √ | | √ | | | SIESTA | √ | | √ | √ | √ | | | Gaussian | √ | | √ | √ | √ | | | VASP | √ | √ | | | | √ | | PYATB | √ | √ | | | | |

Ongoing:

Charge Density
Atomic Orbitals
Wave Function
Wave Function Coefficients
Total Energy

How to use

To parse the DFT output files into readable data format, user can follows:

usage: dftio parse [-h] [-ll {DEBUG,3,INFO,2,WARNING,1,ERROR,0}] [-lp LOG_PATH] [-m MODE] [-n NUM_WORKERS] [-r ROOT] [-p PREFIX] [-o OUTROOT] [-f FORMAT] [-ham] [-ovp] [-dm] [-eig] [-min BAND_INDEX_MIN]

options:
  -h, --help            show this help message and exit
  -ll {DEBUG,3,INFO,2,WARNING,1,ERROR,0}, --log-level {DEBUG,3,INFO,2,WARNING,1,ERROR,0}
                        set verbosity level by string or number, 0=ERROR, 1=WARNING, 2=INFO and 3=DEBUG (default: INFO)
  -lp LOG_PATH, --log-path LOG_PATH
                        set log file to log messages to disk, if not specified, the logs will only be output to console (default: None)
  -m MODE, --mode MODE  The name of the DFT software, currently support abacus/rescu/siesta/gaussian/pyatb (default: abacus)
  -n NUM_WORKERS, --num_workers NUM_WORKERS
                        The number of workers used to parse the dataset. (For n>1, we use the multiprocessing to accelerate io.) (default: 1)
  -r ROOT, --root ROOT  The root directory of the DFT files. (default: ./)
  -p PREFIX, --prefix PREFIX
                        The prefix of the DFT files under root. (default: frame)
  -o OUTROOT, --outroot OUTROOT
                        The output root directory. (default: ./)
  -f FORMAT, --format FORMAT
                        The output file format, should be dat, ase or lmdb. (default: dat)
  -ham, --hamiltonian   Whether to parse the Hamiltonian matrix. (default: False)
  -ovp, --overlap       Whether to parse the Overlap matrix (default: False)
  -dm, --density_matrix
                        Whether to parse the Density matrix (default: False)
  -eig, --eigenvalue    Whether to parse the kpoints and eigenvalues (default: False)
  -min BAND_INDEX_MIN, --band_index_min BAND_INDEX_MIN
                        The initial band index for eigenvalues to save.(0-band_index_min) bands will be ignored! (default: 0)
  -energy, --energy     Whether to parse the total energy from DFT output (default: False)

Call for Contributors

dftio is an open-source tool that calls for enthusiastic developers to contribute their talent. One can contribute through raising function requirement issues, or contact the current developer directly.

Current Contributors (in alphabetical order)

Qiangqiang Gu, Jijie Zou, Mingkang Liu, Zixi Gan, Zhanghao Zhouyin

Dftio

Install / Use

README