# DFT Dispersion Correction Labeler
This Python-based project is designed to process a database of structures and
label them with DFT dispersion corrections. It reads an existing database,
applies the desired DFT dispersion scheme ontop of the present energy and force
labels, and writes the corrected structures to a new database.
## Installation
We recommend working in a conda environment:
```bash
conda create -n dftd-env python=3.9 -y
conda activate dftd-env
```
Then install conda-specific dependencies:
```bash
conda install -c conda-forge ase simple-dftd3 dftd3-python dftd4 dftd4-python -y
```
Finally, install the tools:
```bash
pip install dftd-labeler
```
## Usage
After installation, you can use the tool as a command-line program:
```css
dftd_labeler -i INPUT_DATABASE_PATH -o OUTPUT_DATABASE_PATH -d DISPERSION_SCHEME
```
## Options
- -m or --dft_method: Specifies the DFT Method to be used. Default is 'SCAN'.
- -i or --input_database: Specifies the path to the database to be read. This is a required argument.
- -o or --output_database: Specifies the path to write the labeled database. This is a required argument.
- -d or --dispersion: Specifies which dispersion scheme to use. Only values 3 or 4 are allowed, indicating DFT-D3 and DFT-D4 respectively. This is a required argument.
## Example
To process a database using the default DFT method (SCAN) and the DFT-D4 dispersion scheme:
```css
dftd_labeler -i my_database.extxyz -o output_database.extxyz -d 4
```
## Dependencies
This project depends on several Python libraries, including ase, dftd4.ase,
dftd3.ase. Ensure you have all required dependencies installed.
## Contributing
Pull requests are welcome. For major changes, please open an issue first to
discuss what you would like to change.
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"description": "# DFT Dispersion Correction Labeler\n\nThis Python-based project is designed to process a database of structures and \nlabel them with DFT dispersion corrections. It reads an existing database, \napplies the desired DFT dispersion scheme ontop of the present energy and force\nlabels, and writes the corrected structures to a new database.\n\n## Installation\n\nWe recommend working in a conda environment:\n\n```bash\nconda create -n dftd-env python=3.9 -y\nconda activate dftd-env\n```\n\nThen install conda-specific dependencies:\n\n```bash\nconda install -c conda-forge ase simple-dftd3 dftd3-python dftd4 dftd4-python -y\n```\n\nFinally, install the tools:\n\n```bash\npip install dftd-labeler\n```\n\n## Usage\n\nAfter installation, you can use the tool as a command-line program:\n\n```css\ndftd_labeler -i INPUT_DATABASE_PATH -o OUTPUT_DATABASE_PATH -d DISPERSION_SCHEME\n```\n\n## Options\n\n - -m or --dft_method: Specifies the DFT Method to be used. Default is 'SCAN'.\n - -i or --input_database: Specifies the path to the database to be read. This is a required argument.\n - -o or --output_database: Specifies the path to write the labeled database. This is a required argument.\n - -d or --dispersion: Specifies which dispersion scheme to use. Only values 3 or 4 are allowed, indicating DFT-D3 and DFT-D4 respectively. This is a required argument.\n\n## Example\n\nTo process a database using the default DFT method (SCAN) and the DFT-D4 dispersion scheme:\n\n```css\ndftd_labeler -i my_database.extxyz -o output_database.extxyz -d 4\n```\n\n## Dependencies\n\nThis project depends on several Python libraries, including ase, dftd4.ase, \ndftd3.ase. Ensure you have all required dependencies installed.\n\n## Contributing\n\nPull requests are welcome. For major changes, please open an issue first to \ndiscuss what you would like to change.\n",
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