Comments (5)
evaluate_basis(basis, args...)
doesn't work for me. The fact it's a basis we are evaluating is already encoded in the argument. From the discussion on Slack I suggest:
evaluate(basis, atomic_env)
: the current evaluateevaluate(basis, structure)
: the currentenergy
And then,energy
would just become an alias.
Next - do we need an alias for evaluate
that sounds more like "evaluate the descriptor"? The site_descriptor
could just be achieved via
evaluate(basis, at, 1)
Instead of additional syntax for evaluating all the per-site descriptors we could allow
evaluate(basis, at, [2,3,5,10]) # for a few site descriptors
evaluate(basis, at, :) # for all site descriptors.
But maybe this is getting too cryptic now and the site_descriptor
and site_descriptors
syntax will be clearer. (Or could again be aliases...)
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I added a very basic tutorial addressing this a while ago: https://acesuit.github.io/ACE1pack.jl/dev/literate_tutorials/descriptor/.
So I vote we close for now and revisit when necessary?
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what about the terminology, that's not really settled yet.
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@wcwitt -- A few people at UBC that are starting to use ACE as features for classification and data analysis tasks. So I'd like to come back to this, make this functionatlity convenient to access and then close this.
Maybe site_descriptors
and output a matrix of descriptors is the best choice? And site_descriptor(..., i)
which is now site_energy
so just an alias for better readability.
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The first version is done - we can revisit if necessary
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Related Issues (20)
- Citations in Docs HOT 1
- LSQ Rows info HOT 3
- Clean up Dependencies HOT 1
- Cleanup Dependencies HOT 2
- Software Paper Revision
- The CI should fail if the Literate tutorials don't succeed ... HOT 1
- Smoothness Priors vs Basis Truncation HOT 1
- JOSS Submission HOT 6
- Error in Committee Potentials HOT 4
- Link to software paper as intro to ACE
- Save and Load Potentials HOT 8
- Update Molly Tutorial HOT 1
- Setup TagBot HOT 1
- Inconsistency between different ways of specifying totaldegree HOT 5
- ACE potential for binary alloys not working in LAMMPS HOT 6
- site_descriptors not defined! HOT 4
- LAMMPS alloy potential file too big and the minimization crashs after potential read-in HOT 10
- Generalize Transform HOT 2
- Installation Docs
- New ACE Kernels HOT 17
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