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@chrisjsewell chrisjsewell released this 05 Dec 00:35
· 3 commits to master since this release
1c2e130
⬆️ UPDATE: Siesta MaX-1.1 (#12)

The updated role builds and deploys version 'MaX-1.1' of Siesta (with support for pseudopotentials in PSML format, and for Lua scripting, among other improvements).

- It installs the siesta executable, as well as several post-processing utilities, in `/usr/local/bin`. 
- Requisite domain-specific libraries (libpsml, xmlf90, libgridxc, flook) are in `/usr/local/lib`, and their module files in `/usr/local/include`.
- It uses `ldconf` to add to the shared-library search path.
- It installs files for several pseudopotential families in `/usr/local/share/siesta/psml-files`.
- For the interface with the AiiDA role, it defines the `siesta_executables` variable.