README.md

dftinputgen

Unopinionated input file generator for DFT codes.

Requirements

Python >=2.7 or >=3.8, with dependencies listed in requirements.txt.

Installation

dftinputgen can be installed with pip:

$ pip install dftinputgen

Usage

To generate input files to run an scf calculation using pw.x for a input crystal structure in my_crystal_structure.cif, do:

Option 1. Using the Python API

from dftinputgen.utils import read_crystal_structure
from dftinputgen.qe.pwx import PwxInputGenerator

# read the input crystal into an `ase.Atoms` object
crystal_structure = read_crystal_structure("/path/to/my_crystal_structure.cif")

# print formatted pw.x input to standard output
pwig = PwxInputGenerator(
   crystal_structure=crystal_structure,
   calculation_presets="scf",
)
pwig.write_input_files()

Option 2. Using the dftinputgen command line tool

$ dftinputgen pw.x -i /path/to/my_crystal_structure.cif -pre scf

Further details of the API and examples can be found in the package documentation.

DFT codes supported

1. pw.x from the Quantum Espresso package
2. (under development) Post-processing utilities for pw.x: dos.x, bands.x, projwfc.x

Contributing

Contributions are welcome, both issues and pull requests. Guidelines are here.