Whats New

v0.6.0 - Functional Improvements

• Added zero-point energy recovery pygauss.molecule.Molecule.get_zeropt_energy() and ability to correct in pygauss.molecule.Molecule.get_opt_energy()
• Added HOMO-LUMO overlay option in pygauss.molecule.Molecule.plot_dos() to visualise and assess band-gaps
• Added top-level functions for saving/loading objects (Molecule, Analysis) to a file; pygauss.save_object() and pygauss.load_object()
• other minor fixes

v0.5.1 - MSDocument Improvements

Improved the pygauss.docs.MSDocument class:

• Improved pygauss.docs.MSDocument.add_markdown() to handle more markdown syntax

• Added pygauss.docs.MSDocument.add_docstring() to add multiple paragraphs (with markdown)

• Improved pygauss.docs.MSDocument.add_dataframe() and pygauss.docs.MSDocument.add_mpl()

  • there is now a caption option with built-in figure/table number count

v0.5.0 - DoS Analysis & Multiprocessed I/O

• Density of States (DoS) and Partial Density of States (PDoS) analysis capabilities added.
• Addition of pygauss.analysis.Analysis.plot_mol_graphs() for data comparison
• pygauss.analysis.Analysis.add_runs() method now utilises the multiprocessing module for faster data input*
• Improvement of API documentation

Back-compatibility note: replaced plot_optimisation_E and get_optimisation_E with

pygauss.molecule.Molecule.get_opt_energy() and pygauss.molecule.Molecule.plot_opt_energy(),

to adhere with standard naming conventions.

*multiprocessing not currently available in Windows or over SSH

v0.4.4 - Output to MS Word Documents

• added the pygauss.docs module for outputting analysis to documents

  • initially utilising the docx.document.Document within pygauss.docs.MSDocument

v0.4.3 - Coninuous Integrated Testing

Addition of continuous integrated testing using [Travis](https://travis-ci.org/) and testing coverage analysis using [Coverall](https://coveralls.io/).

v0.4.2 - Addition of Documentation

addition of Sphinx documentation

v0.4.0 - Major Update

update includes:

• refactoring of data io
• improvement of second order perturbation theory analysis
• image output to table
• addition of unit test suite
• improvement of method documentation

breaks some back compatibility

v0.3.0 - File Input Over SSH

main update is the ability setup an ssh connection to a server, using the paramiko library, and parse analysis files over it. Also the ability to use wildcards (*) in input file names.

some minor back compatibility breaks

v0.2.2 - Table Image Improvements

Improvements to Table to Image functionality on OSx

• added some fixes
• re-organised test modules

v0.2.1 - Latex Table Images

addition of functionality to output analysis tables as latex images for input into projects!

v0.2 - Initial working distribution

Working distribution of pygauss to be converted to first conda package

v0.1 - First Version

the first version