electronic-structure / SIRIUS

Domain specific library for electronic structure calculations
BSD 3-Clause "New" or "Revised" License
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Pass SIRIUS_CONFIG environment #865

Closed toxa81 closed 1 year ago

toxa81 commented 1 year ago

Read SIRIUS_CONFIG from environment and initialize context from the provided file.

Use case: do not pass -sirius_cfg to qe-sirius, use environment variable instead to pass the file name.

Definition of done: passing SIRIUS_CONFIG as environment variable works; tested on QE

mtaillefumier commented 1 year ago

Do you have any use case why this functionality is better than passing a file in the command line.

toxa81 commented 1 year ago

Exciting code. There adding new command line is discouraged.