MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Add alternative way of running MRChem in Betzy to docs #422

Closed Gabrielgerez closed 1 year ago

Gabrielgerez commented 2 years ago

As @gitpeterwind has mentioned we could run in Betzy in a more general way, which is what i tried to show here in the docs.

codecov[bot] commented 2 years ago

Codecov Report

Base: 68.40% // Head: 68.40% // No change to project coverage :thumbsup:

Coverage data is based on head (40a4513) compared to base (85db5f0). Patch has no changes to coverable lines.

:exclamation: Current head 40a4513 differs from pull request most recent head 0f34e13. Consider uploading reports for the commit 0f34e13 to get more accurate results

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #422 +/- ## ======================================= Coverage 68.40% 68.40% ======================================= Files 183 183 Lines 15477 15477 ======================================= Hits 10587 10587 Misses 4890 4890 ``` Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MRChemSoft)

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Gabrielgerez commented 2 years ago

Note to everyone, i am not entirely sure of the options in the new command

gitpeterwind commented 2 years ago

Actually, the second "cyclic" , does not work exactly as I expected, so I still try to improve

stigrj commented 1 year ago

@gitpeterwind is this tested and ready?

gitpeterwind commented 1 year ago

@gitpeterwind is this tested and ready?

The content is tested (though not for h2o, which is a bit small), but not how it looks in the docs.