# GQCConstraints
GQCConstraints or GQCC for short is a python library, based on [GQCP](https://github.com/GQCG/GQCP), that can be used to run several constrained quantum chemical calculations.
Constraint and symmetries are closely related and as such, applying different kind of constraints on quantum chemical calculations can lead to some very interesting insights.
# Getting started
In order to get started you first of all need a working `GQCP docker container`.
First [install Docker](https://docs.docker.com/get-docker/). Then pull our `GQCP` image to the infrastructure in question.
```bash
docker pull gqcg/gqcp
```
Next, on top of this installation you can install GQCConstraints.
```bash
pip install GQCConstraints
```
To use the code import both GQCPy and GQCConstraints.
```python
import gqcpy
import GQCC
```
## Reasearch
GQCC is a research tool first and foremost. And research for which this library is used can be found here.
- [Constraining chemical wavefunctions](https://github.com/GQCG-res/constraining_chemical_wave_functions)
- [Constrained entanglement](https://github.com/GQCG-res/constrained-entanglement)
- [Constrained NOCI](https://github.com/GQCG-res/constrained-NOCI)
- [Fukui Hubbard](https://github.com/GQCG-res/fukui-hubbard)
- [Spin contamination constraints](https://github.com/GQCG-res/spin-contamination-constraints)
Raw data
{
"_id": null,
"home_page": "",
"name": "GQCConstraints",
"maintainer": "",
"docs_url": null,
"requires_python": "",
"maintainer_email": "",
"keywords": "quantum chemistry,constraints,GQCP",
"author": "The Ghent Quantum Chemistry Group",
"author_email": "",
"download_url": "https://files.pythonhosted.org/packages/81/a7/5542617f2a980b68c9eda4b8215087392fed965314c97ba146fb1bf7b546/GQCConstraints-1.1.1.tar.gz",
"platform": null,
"description": "# GQCConstraints\nGQCConstraints or GQCC for short is a python library, based on [GQCP](https://github.com/GQCG/GQCP), that can be used to run several constrained quantum chemical calculations.\n\nConstraint and symmetries are closely related and as such, applying different kind of constraints on quantum chemical calculations can lead to some very interesting insights. \n\n# Getting started\nIn order to get started you first of all need a working `GQCP docker container`.\n\nFirst [install Docker](https://docs.docker.com/get-docker/). Then pull our `GQCP` image to the infrastructure in question.\n\n```bash\ndocker pull gqcg/gqcp\n```\n\nNext, on top of this installation you can install GQCConstraints.\n\n```bash\npip install GQCConstraints\n```\n\nTo use the code import both GQCPy and GQCConstraints.\n\n```python\nimport gqcpy\nimport GQCC\n```\n\n## Reasearch\n\nGQCC is a research tool first and foremost. And research for which this library is used can be found here.\n\n- [Constraining chemical wavefunctions](https://github.com/GQCG-res/constraining_chemical_wave_functions)\n- [Constrained entanglement](https://github.com/GQCG-res/constrained-entanglement)\n- [Constrained NOCI](https://github.com/GQCG-res/constrained-NOCI)\n- [Fukui Hubbard](https://github.com/GQCG-res/fukui-hubbard)\n- [Spin contamination constraints](https://github.com/GQCG-res/spin-contamination-constraints)\n",
"bugtrack_url": null,
"license": "",
"summary": "This library build on GQCP provides easy to work with utilities in order to perform constrained quantum chemical calculations.",
"version": "1.1.1",
"project_urls": null,
"split_keywords": [
"quantum chemistry",
"constraints",
"gqcp"
],
"urls": [
{
"comment_text": "",
"digests": {
"blake2b_256": "220f69c9e009ea8de88c5beee9b8c552fb9f0a2d2409c3916dd42b5b3a9e734f",
"md5": "091a69cf80b27eef58ddeac07441e85f",
"sha256": "783025e3ff1d4546df984290604bd63b96486e8926389ebd8f4803c2c9b0b5d5"
},
"downloads": -1,
"filename": "GQCConstraints-1.1.1-py3-none-any.whl",
"has_sig": false,
"md5_digest": "091a69cf80b27eef58ddeac07441e85f",
"packagetype": "bdist_wheel",
"python_version": "py3",
"requires_python": null,
"size": 51941,
"upload_time": "2023-08-18T12:28:48",
"upload_time_iso_8601": "2023-08-18T12:28:48.675305Z",
"url": "https://files.pythonhosted.org/packages/22/0f/69c9e009ea8de88c5beee9b8c552fb9f0a2d2409c3916dd42b5b3a9e734f/GQCConstraints-1.1.1-py3-none-any.whl",
"yanked": false,
"yanked_reason": null
},
{
"comment_text": "",
"digests": {
"blake2b_256": "81a75542617f2a980b68c9eda4b8215087392fed965314c97ba146fb1bf7b546",
"md5": "fa82de82e8740adbd933f86d054d5500",
"sha256": "4446fe0107443dc7625431663b5bd545b418f18b9d53e7401ac3e46742919c6c"
},
"downloads": -1,
"filename": "GQCConstraints-1.1.1.tar.gz",
"has_sig": false,
"md5_digest": "fa82de82e8740adbd933f86d054d5500",
"packagetype": "sdist",
"python_version": "source",
"requires_python": null,
"size": 29809,
"upload_time": "2023-08-18T12:28:49",
"upload_time_iso_8601": "2023-08-18T12:28:49.931690Z",
"url": "https://files.pythonhosted.org/packages/81/a7/5542617f2a980b68c9eda4b8215087392fed965314c97ba146fb1bf7b546/GQCConstraints-1.1.1.tar.gz",
"yanked": false,
"yanked_reason": null
}
],
"upload_time": "2023-08-18 12:28:49",
"github": false,
"gitlab": false,
"bitbucket": false,
"codeberg": false,
"lcname": "gqcconstraints"
}
JSON