https://github.com/ajz34/PyCrawfordProgProj
Crawford's Quantum Chemistry Exercises by Python approach
https://github.com/ajz34/PyCrawfordProgProj
python quantum-chemistry tutorial-exercises
Last synced: 6 months ago
JSON representation
Crawford's Quantum Chemistry Exercises by Python approach
- Host: GitHub
- URL: https://github.com/ajz34/PyCrawfordProgProj
- Owner: ajz34
- License: apache-2.0
- Created: 2020-08-12T10:42:29.000Z (almost 5 years ago)
- Default Branch: master
- Last Pushed: 2022-07-10T00:28:59.000Z (almost 3 years ago)
- Last Synced: 2024-08-05T11:12:35.066Z (9 months ago)
- Topics: python, quantum-chemistry, tutorial-exercises
- Language: Jupyter Notebook
- Homepage: https://pycrawfordprogproj.readthedocs.io/en/latest/index.html
- Size: 609 KB
- Stars: 28
- Watchers: 5
- Forks: 9
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
- awesome-qc-courses - ajz34/PyCrawfordProgProj
README
Crawford’s Programming Exercises by Python (under-construction)
==========================================
For documents on web-page, refer to https://pycrawfordprogproj.readthedocs.io/en/latest/index.html.
## Important message
This is an ongoing project which uses awesome [Crawford’s Programming Projects](https://github.com/CrawfordGroup/ProgrammingProjects) as original materials, so in many cases, several sentences may be shamelessly ctrl-c/ctrl-v’ed with little or a little modification. The author of this repository really thanks original authors of the origin of this tutorial.
The author also regards [PySCF](https://github.com/pyscf/pyscf) as one of the magnificent quantum packages. In this tutorial, [PySCF](https://github.com/pyscf/pyscf) may become the default SCF and orbital integral engine/interface.
## Preface
This tutorial is intended to touch on many, but certainly not all, of the fundamentals of Python/PySCF programming with an emphasis on quantum chemistry.
Currently, the author is not going to write fundamentals of python. So, before heading to the first project, the reader is suggested to review his/hers comprehension of python. Knowledge of other languages with OOP (object-oriented programming), and scientific calculation/simulation softwares (e.g., `MATLAB` and `Wolfram Mathematica`) is also appreciated.
To begin work on the projects, you can create a clone of this repository. First, navigate to the directory where you would like to keep your programming projects. Then create the clone by this command
```bash
git clone https://github.com/ajz34/PyCrawfordProgProj.git
```
Now you should see a directory called `PyCrawfordProgProj/source` inside. You will find all the files that you can see on github.