A Python library for extracting the input settings and results from Density Functional Theory calculations, and then storing that data in pif format.
Python 2.7 or >=3.5, with dependencies listed in requirements.txt
dfttopif is published on PyPI, so it can be installed with pip:
$ pip install dfttopifOption 1: Call the command line tool dfttopif provided in the binary directory, which takes the directory containing DFT results as its only option
./bin/dfttopif /path/to/calculation/Option 2: Generate the pif object via the python API
from dfttopif import directory_to_pif
data = directory_to_pif('/path/to/calculation/')- VASP (versions tested: 5.2.11, 5.3.2, 5.3.5)
- PWSCF (Quantum Espresso) (versions tested: 4.3.2, 5.0, 5.4.0, 6.0, 6.4.1)
dfttopif is a collaborative effort. Contributions are welcome, both issues and pull requests.
This project follows gitflow workflow,
so please make PRs to the develop branch.
API documentation is maintained in the source code and hosted on github pages.