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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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Documentation for SiestaIterator and SiestaConverger. Also added entr… #56

Closed bosonie closed 4 years ago

bosonie commented 4 years ago

Documentation of SiestaConverger and SiestaIterator. Also added entry points.

Missing the SiestaSequentialConverger. Also the examples have been modified to the better cover the scope of explaining the two main new WorkChains. Also included Pol as author.

bosonie commented 4 years ago

Hi @pfebrer96. Could you have a quick look at the two pages I wrote? Not complete but should be clear. In particular: 1) Do I have to put your second surname?

2) What happens if I pass meshcutoff or pao-energy-shift in my customized units? I can right? I mean:

    iterate_over  = {`meshcutoff`: ["1 meV", "2 meV", ...]}

is ok right? Or do I have to pass units in another way?

3) If "zip" iterate mode is set, but the two keys has values-lists of different length, what happens?

4) Do you think I should more specific on the supported "target" quantities?

Thanks a million!

pfebrer commented 4 years ago

Do I have to put your second surname?

No need

What happens if I pass meshcutoff or pao-energy-shift in my customized units? I can right? I mean:

iterate_over = {meshcutoff: ["1 meV", "2 meV", ...]} is ok right? Or do I have to pass units in another way?

Yes, perfectly fine! In fact you can mix units if you want. The default units (if defined) are only added when a number is passed, not a string.

If "zip" iterate mode is set, but the two keys has values-lists of different length, what happens?

It uses python built-in zip, so it will iterate until the shortest one ends:

for a, b in zip([1,2,3,4,5], [3,4]):
    print(a, b)

prints: 1 3 2 4

Do you think I should more specific on the supported "target" quantities?

After lunch I will read it and answer this :)

bosonie commented 4 years ago

Ok, thanks for the feedback, I will merge this