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

The user can install dftio once located in the root directory, and run:

pip install .

The dependent packages will be installed accordingly. However, the user can always manage the dependency themselves, here are the packages that dftio requires:

Supports

Current:

Package	Structure	Eigenvalues	Hamiltonian	Density matrix	Overlap matrix
ABACUS	√	√	√	√	√
RESCU	√		√		√
SIESTA	√		√	√	√
Gaussian	√		√	√	√

Ongoing:

• Charge density
• Atomic Orbitals
• Wave Function
• Wave Function Coefficients

How to use

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

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

optional arguments:
  -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. (default: abacus)
  -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 root directory. (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)

Call for Developers

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.