sisl understands some environment variables that may be used to tweak, or change the default behaviour of sisl.
Here we list the different options:
SISL_NUM_PROCS = 1
Default the number of processors used in parallel calculations. Currently only certain Brillouin zone operations has this enabled.
Please test this for your machine before relying on it giving a lot of performance. Especially in conjunction with the
OMP_NUM_THREADSflag for OpenMP in linear algebra libraries. Benchmark and see if it actually improves (certain combinations will severly hurt performance).
SISL_VIZ_AUTOLOAD = false
whether or not to autoload the visualization module. The visualization module imports many dependent modules. If you run small scripts that does not use the
sisl.vizmodule, then it is recommended to keep this to be false.
SISL_SHOW_PROGRESS = false
Certain sisl routines has a builtin progress bar. This variable can default whether or not those will be shown. It can be nice for slow brillouinzone calculations to see if progress is actually being made.
SISL_IO_DEFAULT = ''
The default IO methods
sisl.get_silewill select files with this file-endings. For instance there are many
stdoutfile types (for each DFT code). Setting this to
Siestawould force all files to first search for classes ending in
sisl.iofor class names).
SISL_TMP = '.sisl_tmp'
certain internal methods of sisl will use a temporary folder for storing data. The default is a new folder in the currently executed directory.
Full path to a folder containing tests files. Primarily used for developers.
SISL_CONFIGDIR = $HOME/.config/sisl
where certain configuration files should be stored.
Currently not in use.
Code specific environment variables
SISL_UNIT_SIESTA = codata2018 | legacy
determine the default units for Siesta files.
Since Siesta 5.0, the default units are updated to follow the CODATA 2018 values. This means that quite a bit of results changed. This will force the internal variables to be consistent with this.