ESIgen v0.0.5

• Add citation notice on CLI and web apps
• Compatibility with cclib 1.6
• esigen-* installers are built with Python 3.7 (*pymol* edition is still 2.7)

ESIgen v0.0.4

New features in web interface

ESIgen v0.0.4 offers new additions in the web interface, namely more options for downloading and exporting reports. Everything is summarized in the newly available documentation at esigen.readthedocs.io

TLDR: Download XYZ, CML, JSON, CJSON and export to Github Gist, Zenodo and Figshare. PDF is now discouraged (but available) in honor of science reproducibility.

ESIgen v0.0.3

Installation instructions

Download one of the versions (details below) and execute it. The resulting binaries esigen and esigenweb will be available under the $INSTALL_PATH/bin directory. In Windows, a shortcut will be available in Start menu.

• ESIgen, for Python 3.6. Lightweight. Use this if you have pymol already installed in your system, but make sure the executable is in $PATH or create an environment variable PYMOL_EXE pointing to its location.
• ESIgen + PyMol, for Python 2.7. Allows offline render out of the box.

More details in docs/.

Unit consistency

• All thermochemistry magnitudes are now expressed in Hartree, as provided by Gaussian. If other units are needed, use convertor function in the template.
• In Gaussian files, there can be more than one route section. ESIgen will now only take the first one.
• Improved documentation around these changes.

As always, check the Installation docs if the installers below do not suit you.

Alpha release

First robust enough version for public testing.

Installers

Installers are only available for Linux now. Download one of the versions (details below) and execute it. The resulting binaries esigen and esigenweb will be available under the $INSTALL_PATH/bin directory.

• ESIgen, for Python 3.6. Lightweight. Use this if you have pymol already installed in your system, but make sure the executable is in $PATH or create an environment variable PYMOL_EXE pointing to its location.
• ESIgen + PyMol, for Python 2.7. Allows offline render out of the box.

Notes

• Conda packages are also available for Linux in the InsiliChem channel. Python 2.7 version would require adding omnia and egilliesix channels.
• For other platforms, a manual installation would be necessary. Conda dependencies are specified in the environment*.yml files.