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siesta-project / aiida_siesta_plugin

Source code for the AiiDA-Siesta package (plugin and workflows). See wiki
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Handling of Lua scripts #25

Closed albgar closed 3 years ago

albgar commented 5 years ago

We need to provide the option to have a Lua script as an input to the calculation.

This might be implemented as an instance of "SingleFileData". Lua scripts might not be as "stable" as pseudopotentials, so we might not need all the technology of md5 hashes to identify single instances of them. Still, some (say, an implementation of a certain geometry optimization algorithm) might be fundamental enough to warrant it. We might then subclass SingeFileData, just adding the md5 capability (but not "script families", as in the pseudopotential classes).

albgar commented 3 years ago

I have now made a pull request, after discussions with Arsalan and Emanuele