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Examples and README out of date #18

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JPchico opened this issue Oct 21, 2020 · 4 comments
Closed

Examples and README out of date #18

JPchico opened this issue Oct 21, 2020 · 4 comments

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@JPchico
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JPchico commented Oct 21, 2020

I was trying the lammps plugin after the syncing to make it compatible to AiiDA 1.4 and I noticed that the examples and README.md are out of date. Namely they refer to the need to pass the structure when defining the lammps.potential, this seems to have been removed in 71fa4c4

I can make a PR and fix these issues if that is okay.

@chrisjsewell
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sounds good to me thanks 😄

JPchico pushed a commit to JPchico/aiida-lammps that referenced this issue Oct 21, 2020
@JPchico
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JPchico commented Oct 22, 2020

@chrisjsewell The examples and the README.md are all updated. I only did not update the launch_lammps_combinate.py
The potential is passed as inputs.potential = Dict(dict=potential) I do not know if this is due to some difference on how the potential is treated in this particular workchain in comparison with the others.

@chrisjsewell
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Brilliant cheers I'll try and have a look ASAP. Yeh the combinate stuff was not written by me and I've never used it, so you probably know as well as me lol

@JPchico
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JPchico commented Jun 28, 2021

Fixed via #19 .

@JPchico JPchico closed this as completed Jun 28, 2021
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