https://github.com/deepmodeling/dftio
dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning models.
https://github.com/deepmodeling/dftio
Last synced: 3 months ago
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dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning models.
- Host: GitHub
- URL: https://github.com/deepmodeling/dftio
- Owner: deepmodeling
- License: mit
- Created: 2024-05-27T14:03:49.000Z (12 months ago)
- Default Branch: main
- Last Pushed: 2024-12-21T14:52:33.000Z (5 months ago)
- Last Synced: 2024-12-21T15:31:04.687Z (5 months ago)
- Language: Jupyter Notebook
- Size: 2.64 MB
- Stars: 6
- Watchers: 4
- Forks: 4
- Open Issues: 1
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
- best-of-atomistic-machine-learning - GitHub - 33% open · ⏱️ 22.04.2025): (Density functional theory (ML-DFT))
README
# 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:
```bash
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:
```bash
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]
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)
-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 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 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