Merge of scripts & some bugfixing

[AlvaroSmorras]

Hi @simonbray,

Here goes the merge from the scripts_clean up, plus some bugfixes and the changes we talked about the checks of the wqb_threshold in between smd simulations with openMM.

Thanks

[simonbray]

Ok, I'll have a look. Thanks!

[simonbray]

Another point: I installed openduck from this branch and tried out a few things, and I feel the documentation of the subcommands is a bit lacking. Would it be possible to add a couple of sentences help text to each one explaining what the subcommand does and how to use it?

[AlvaroSmorras]

I agree, but do you think it is worth writing it directly on the arparse helper or better have a thorough explanation for each of the subcommands on the readme?. I fear that having an extensive explanation directly on the subcommand helper will not be practical.

Álvaro

El vie, 31 mar 2023 a las 13:56, Simon Bray @.***>) escribió:

Another point: I installed openduck from this branch and tried out a few things, and I feel the documentation of the subcommands is a bit lacking. Would it be possible to add a couple of sentences help text to each one explaining what the subcommand does and how to use it?

— Reply to this email directly, view it on GitHub https://github.com/CBDD/openduck/pull/9#issuecomment-1491815646, or unsubscribe https://github.com/notifications/unsubscribe-auth/AIN425GDKYP2TSMQZPYFZ6DW63A5JANCNFSM6AAAAAAWI7ZNHM . You are receiving this because you were mentioned.Message ID: @.***>

[AlvaroSmorras]

@simonbray I believe the last commits cover all you have suggested. What do you think?

[simonbray]

@AlvaroSmorras I just added one more comment. Otherwise it all looks good to me 👍

[AlvaroSmorras]

@simonbray Perfect!, I added descriptions to the subcommands and updated the README

[simonbray]

Great, feel free to merge when you are ready 👍

[simonbray]

Hi Álvaro, thanks for adding me to the repo. GitHub's telling me there are some conflicts that need to be resolved before merging.

[AlvaroSmorras]

Hi,

Yes it makes everything easier and it's only fair.

I'll work on solving the conflicts today and do the merge

Best regards, Álvaro

On Wed, Apr 19, 2023, 09:35 Simon Bray @.***> wrote:

Hi Álvaro, thanks for adding me to the repo. GitHub's telling me there are some conflicts that need to be resolved before merging.

— Reply to this email directly, view it on GitHub https://github.com/CBDD/openduck/pull/9#issuecomment-1514267435, or unsubscribe https://github.com/notifications/unsubscribe-auth/AIN425CFMHQI66ZYLQUUZZTXB6ITNANCNFSM6AAAAAAWI7ZNHM . You are receiving this because you were mentioned.Message ID: @.***>