Welcome to PyGauss!¶
| Author | Chris Sewell |
| Project Page | https://github.com/chrisjsewell/PyGauss |
| Conda Distro | https://conda.binstar.org/cjs14 |
| PyPi Distro | https://pypi.python.org/pypi/pygauss |
| Communication | pygauss@googlegroups.com |
PyGauss is intended as an interactive tool for supporting the lifecycle of a computational molecular chemistry investigation. From visual and analytical exploration, through to documentation and publication.
Intitally PyGauss has been designed for the purpose of examining one or more Gaussian quantum chemical computations, both geometrically and electronically. It is built on top of the cclib/chemview/chemlab suite of packages and python scientific stack though, and so should be extensible to other types of computational chemical analysis. PyGauss is primarily designed to be used interactively in the IPython Notebook.
As shown in the examples, a molecular optimisation can be assesed individually (much like in gaussview), but also as part of a group. The advantages of this package are then:
- Faster, more efficient analysis
- Extensible analysis
- Reproducible analysis
Contents¶
- System Description
- Quick Start
- Example Assessment
- Project Status
- Whats New
- v0.6.0 - Functional Improvements
- v0.5.1 - MSDocument Improvements
- v0.5.0 - DoS Analysis & Multiprocessed I/O
- v0.4.4 - Output to MS Word Documents
- v0.4.3 - Coninuous Integrated Testing
- v0.4.2 - Addition of Documentation
- v0.4.0 - Major Update
- v0.3.0 - File Input Over SSH
- v0.2.2 - Table Image Improvements
- v0.2.1 - Latex Table Images
- v0.2 - Initial working distribution
- v0.1 - First Version
- Whats To Come
- User API