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Add flexibility to PdosWorkChain #697

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zooks97
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@zooks97 zooks97 commented May 20, 2021

@zooks97
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zooks97 commented May 20, 2021

Seems like my changes in #695 got dragged along, not sure how to remedy this...

@zooks97 zooks97 linked an issue May 20, 2021 that may be closed by this pull request
@mbercx
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mbercx commented Jun 6, 2021

Also pinging @chrisjsewell, since it's his baby. I have just adapted it to the last version and added the get_builder_from_protocol() method etc. :)

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sphuber commented Jun 7, 2021

Seems like my changes in #695 got dragged along, not sure how to remedy this...

Your git-literacy strikes again! 😅 Don't worry, I can have a look and fix it. We should really think about giving you a crash course some day

The `nscf`, `dos` and `projwfc` steps are made optional which will allow
a user to pass in the intermediate results that each step is supposed to
create if they already obtained it through other means.
@sphuber sphuber force-pushed the feature/696/pdos-flexibility branch from c9c9d2f to 0b2052d Compare June 7, 2021 14:03
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sphuber commented Jun 7, 2021

@zooks97 fixed the branch. Please have a look at the code to make sure nothing is missing.

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mbercx commented Jun 7, 2021

Your git-literacy strikes again! 😅 Don't worry, I can have a look and fix it. We should really think about giving you a crash course some day

Heh, when I started using it properly, I also broke stuff all the time. When I asked @csadorf what in the world a rebase was, he told me (very sternly) that I should just sit down and fully read at least the first 3 chapters of the git book:

https://git-scm.com/book/en/v2

It really helped! I'm usually a try-and-break kind of guy, but for git I really just had to read...

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zooks97 commented Jun 7, 2021

@zooks97 fixed the branch. Please have a look at the code to make sure nothing is missing.

Will do, thanks!

https://git-scm.com/book/en/v2

Sweet, I'll find some time to give this a read and hopefully I'll stop breaking things so much 😅

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More PdosWorkChain flexibility
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