Esigen

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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/](https://github.com/insilichem/esigen/blob/master/docs/install.md).

- 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](https://github.com/insilichem/esigen/blob/master/docs/install.md) if the installers below do not suit you.

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](https://anaconda.org/insilichem/). 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.