Question about tasks_materials_settings.yaml

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Nov 2, 2018, 12:11:06 AM11/2/18
to atomate

the tasks_materials_settings.yaml file is not installed to site-packages/..., as it is not python and not part of's package_data, but it is loaded from relative to its module_dir.

Shouldn't it be installed for default settings and/or loading it from a custom path be allowed?


Anubhav Jain

Nov 2, 2018, 5:58:58 PM11/2/18
to atomate
Hi Miguel,

Thanks for reporting this!

I believe the package_data neglected to include tasks_materials_settings.yaml. I just pushed a fix and will release it as part of atomate v0.8.4, hopefully by end of day today.

If it is still missing after upgrading to atomate v0.8.4, don't hesitate to get in touch again and we'll try again to fix it.

Miguel Costa

Nov 3, 2018, 4:05:22 AM11/3/18
Dear Anubhav,

thanks, that will solve the problem when using the default settings.

But tell me, what's the recommended way to customize it? Would it be possible for to first try loading a customized tasks_materials_settings.yaml file from a predefined configuration folder?


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Anubhav Jain

Nov 5, 2018, 11:52:46 AM11/5/18
to atomate
You can of course edit the file installed in site_packages as a temporary workaround

Longer term, I modified TasksMaterialsBuilder constructor to accept a custom settings_file parameter, see:

You can use this change right away if you are using the Github install of atomate, otherwise please use the site_packages workaround until the v0.8.5 release
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