Upcoming 4.0.2 and 4.1-b4 releases

Written for Siesta by Nick Papior on 2018-01-01

Dear Siesta users,

Since the first beta release of Siesta 4.1, many new features have entered the code, and also many bug-fixes. We are grateful for your feedback.

We had initially planned the 4.1-b4 release for the beginning of December, but we have delayed the release for several reasons.

-- The implementation of spin-orbit coupling (in Siesta since 4.1) is being further enhanced to go beyond the current on-site approximation. While these changes (coded by Ramón Cuadrado and planned to enter the main version at the 4.2 release) do not directly affect the 4.1 series, there are some issues of data conventions that are still being finalized. Before we release the 4.1 stable version we would like to ensure that it is compatible in this sense with future versions. This is taking longer than initially anticipated.

-- The TranSiesta code has been part of Siesta releases since v3.0.
We have decided it is time to make TranSiesta a built-in part of Siesta (i.e., a new solver), which means that the Siesta executable will (from 4.1-b4) be able to perform TranSiesta calculations. This will help developers in the development and maintenance because it removes pre-processing clutter in the code.

TranSiesta users will need to notice two changes:
a) the executable is now `siesta` instead of the older `transiesta`.
b) electrode calculations should be run with `siesta --electrode RUN.fdf`

The transiesta executable will be compilable throughout the 4.1 release series, but it will be just the siesta executable with an implicit `--electrode` option.

From 4.2 and onwards the transiesta executable will be deprecated and removed.

Please see https://bugs.launchpad.net/siesta for details on the bugs fixed in the coming 4.0.2 and 4.1-b4 releases, to be released in January, 2018.

We hope that people will continue to post bug-reports on the Launchpad site, and we also encourage offsite developers to publish their developments in Launchpad for the benefit of the general user-base!

Happy new year!

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