Allow HAL to override certain trajectory parameters from starting_config.info dict #4
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This looks good to me, functionality remains the same yet we add the option to start HAL from a few configs of interest by using the I'm thinking ahead and would it make sense to trigger a DFT calculation if there are no E/F/V labels/observations for those specific configurations? And maybe some E0 calcs or other method of retrieving the E0s? I basically want people to "just" specify a few configs of interest and automate everything until a good stable potential comes out. Labelling your data isn't much work ofcourse and I'm not sure we have to do this in this P+R, but it is a (related) thought. I just want to "send" say four unlabelled structures and get an ACE model back without thinking about anything apart from the |
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Maybe my comment above is a bit too far fetched for now, I do like to end up there eventually. |
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I agree that we could automatically call the reference calculator for anything in |
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Done, merge? |
Have we actually tested? Do we want to modify/add a test, to make sure it at least runs? |
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I added a test, and when I get the github CI to run pytest, I'll merge it into this one and it'll run. |
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Tests are running locally. Once they pass, I'll push, and once they pass here, I'll merge. |
test_HAL.py passing now, shortened Change how default basis smoothness_prior hyper is specified, and error for invalid values.
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@casv2 the tests pass locally, so I hope they'll pass here. Please take a look somewhat carefully at the substantive changes. In particular, I changed how the default basis handles the smoothness_prior hyper, in particular the no prior option and invalid values. |
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This looks great thanks, also thanks for fixing a few pieces of bad code |
Issue #3