mirror of
https://github.com/pfloos/quack
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103 lines
3.3 KiB
Markdown
103 lines
3.3 KiB
Markdown
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# 🦆 QuAcK: Quantum Chemistry Prototyping Toolkit
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---
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<img src="logo/logo_quack.png" width="250">
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---
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QuAcK is an open-source, lightweight electronic structure program written in **Fortran 90**, developed at the [Laboratoire de Chimie et Physique Quantiques (LCPQ)](https://www.lcpq.ups-tlse.fr/) in Toulouse, France. Designed primarily for rapid prototyping of new ideas in quantum chemistry, QuAcK provides a flexible environment for testing novel methods before integrating them into larger-scale projects like [Quantum Package](https://github.com/QuantumPackage/qp2).
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> ⚠️ **Note:** QuAcK is under active development. Users should be cautious and validate results, as the code may allow unconventional inputs to facilitate flexibility during prototyping.
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---
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## 🚀 Features
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- **Rapid Prototyping:** Ideal for testing and developing new quantum chemistry methods.
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- **Modular Design:** Easily integrate with other tools and libraries.
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- **Educational Tool:** Serves as an excellent entry point for researchers familiar with electronic structure theory.
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- **Integration with PySCF:** Utilizes [PySCF](https://github.com/pyscf/pyscf) for computing one- and two-electron integrals.
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---
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## 🛠️ Installation
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1. **Clone the Repository:**
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```bash
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git clone https://github.com/pfloos/QuAcK.git
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```
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2. **Set the `QUACK_ROOT` Environment Variable:**
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```bash
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export QUACK_ROOT=$HOME/Work/QuAcK
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```
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3. **Install PySCF:**
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```bash
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pip install pyscf
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```
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*PySCF is used for computing one- and two-electron integrals, which are then read by QuAcK. It's also possible to use other software for integral computations.*
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---
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## ⚡ Quick Start
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Navigate to the QuAcK directory and run the main script:
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```bash
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cd $QUACK_ROOT
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python PyDuck.py -h
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```
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**Usage:**
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```bash
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usage: PyDuck.py [-h] -b BASIS [--bohr] [-c CHARGE] [--cartesian]
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[--print_2e] [--formatted_2e] [--mmap_2e] [--aosym_2e]
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[-fc FROZEN_CORE] [-m MULTIPLICITY]
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[--working_dir WORKING_DIR] -x XYZ
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```
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**Options:**
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- `-b, --basis BASIS`: Name of the basis set file in `$QUACK_ROOT/basis/`.
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- `--bohr`: Specify if the XYZ file is in Bohr units (default is Angstrom).
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- `-c, --charge CHARGE`: Total charge of the molecule (e.g., `m1` for -1).
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- `-x, --xyz XYZ`: Path to the XYZ file containing molecular geometry.
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- Additional options available; use `-h` for full list.
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---
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## 👥 Contributors
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- [Pierre-François Loos](https://github.com/pfloos)
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- [Anthony Scemama](https://github.com/scemama)
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- [Enzo Monino](https://github.com/enzomonino)
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- [Antoine Marie](https://github.com/antoine-marie)
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- [Abdallah Ammar](https://scholar.google.com)
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- [Mauricio Rodriguez-Mayorga](https://scholar.google.com)
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- [Loris Burth](https://github.com/lorisburth)
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---
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## 📄 License
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QuAcK is licensed under the [GNU General Public License v3.0](https://www.gnu.org/licenses/gpl-3.0.en.html).
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---
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## 📫 Contact
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For questions or contributions, please open an issue or submit a pull request on the [GitHub repository](https://github.com/pfloos/QuAcK).
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