https://github.com/mjw99/jquante
JQuante is a basic Java QM toolkit, written in Java, that is inspired by PyQuante.
https://github.com/mjw99/jquante
chemistry java quantum-mechanics
Last synced: 6 months ago
JSON representation
JQuante is a basic Java QM toolkit, written in Java, that is inspired by PyQuante.
- Host: GitHub
- URL: https://github.com/mjw99/jquante
- Owner: mjw99
- Created: 2017-11-19T22:17:38.000Z (over 8 years ago)
- Default Branch: master
- Last Pushed: 2025-12-20T10:55:43.000Z (7 months ago)
- Last Synced: 2025-12-22T15:53:23.063Z (7 months ago)
- Topics: chemistry, java, quantum-mechanics
- Language: Java
- Size: 1.49 MB
- Stars: 6
- Watchers: 2
- Forks: 2
- Open Issues: 8
-
Metadata Files:
- Readme: README.md
Awesome Lists containing this project
README
# JQuante 
JQuante is a basic Java QM toolkit, written in Java, that is inspired by [PyQuante](http://pyquante.sourceforge.net/).
Having started to port the Python PyQuante code to Java, it was soon discovered that some of the PyQuante code had been ported by V. Ganesh in his [MeTA Studio](https://github.com/tovganesh/metastudio) project. V. Ganesh, re-licensed this code base to a [MIT](https://tldrlegal.com/license/mit-license) license, hence this can be used here.
The code aims to:
* Provide a basic set of Java QM methods.
* Provide associated unit tests.
* Packaged within a Maven framework and available on [Maven Central](http://search.maven.org/).
*Note, this code is in development and is very likely to contain errors.*
Please see [jquante-jmh](https://github.com/mjw99/jquante-jmh) for benchmarks.
# Compiling from Source
## [Ubuntu Bionic](http://releases.ubuntu.com/bionic/)
This will compile and install the Jquante to the Debian based OS.
1) Install the needed packages.
```bash
sudo apt-get install git maven openjdk-11-jdk
```
2) Clone, build and install locally
```bash
git clone https://github.com/mjw99/jquante.git
cd jquante ; mvn clean install
```
## [Mac OS 10.13](https://www.apple.com/macos/high-sierra/)
1) Install the needed packages and configure Java.
1. Install Java SDK : http://www.oracle.com/technetwork/java/javase/downloads/index.html
2. Install maven, follow instructions at: https://maven.apache.org/install.html
2) Clone, build and install locally
```bash
git clone https://github.com/mjw99/jquante.git
cd jquante ; mvn clean install
```
## [Windows](https://www.microsoft.com/en-in/windows/)
1) Install the needed packages and configure Java.
1. Install Java SDK : http://www.oracle.com/technetwork/java/javase/downloads/index.html
2. Install maven, follow instructions at: https://maven.apache.org/install.html
3. Install git: https://git-scm.com/download/win
4. Ensure Java path is set to JDK and not JRE
2) Clone, build and install locally
```bash
git clone https://github.com/mjw99/jquante.git
cd jquante
mvn clean install
```