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Update the "Get Started" example of the ph.x code #829

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merged 2 commits into from
Sep 7, 2022

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@mbercx mbercx commented Jul 20, 2022

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@mbercx mbercx requested a review from mkotiuga July 20, 2022 16:56
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builder.kpoints = q_points

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mbercx commented Jul 26, 2022

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sphuber commented Sep 7, 2022

@mbercx @mkotiuga would be good to merge this soon so we can release it with 4.0.1

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mkotiuga commented Sep 7, 2022

@mbercx @sphuber it looks OK to me as a very basic example.

If I'm being picky, there is some wording I would change/details I would clarify. If I were to add one thing, it would be a little more about the q-points - specifically that a 1x1x1 grid gives the gamma point (just to be very clear) and how you can specify a list of explicit q-points.

At some point it would be good to add the q2r and matdyn steps for calculating a dispersion...

@sphuber sphuber merged commit 598a33f into aiidateam:main Sep 7, 2022
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sphuber commented Sep 7, 2022

Thanks to both!

@mbercx mbercx deleted the docs/update-ph branch September 7, 2022 13:47
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4 participants