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Update torch #415
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Update torch #415
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alinelena
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Feb 14, 2025
Note: will require resolution of astral-sh/uv#11479 |
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alinelena
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Feb 22, 2025
I rewrote the developer tutorial to focus on orb, since it's a bit more standard than alignn now, and also did a quick pass to update places in the docs which assumed MACE was installed (it's still required for testing, though). |
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alinelena
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Feb 24, 2025
This was referenced Mar 3, 2025
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Resolves #312 and #328
Following astral-sh/uv#11323, we are able to properly set the MLIPs that require
dgl
as conflicting withchgnet
.By default, this currently means that torch will be updated to 2.5.1, (I added
torch<2.6
for now, as a few things seemed to break), and we only revert to the pinnedtorch==2.2
when eithermatgl
oralignn
are requested.I also changed
all
to excludematgl
oralignn
, as there is no way to include the conflicting MLIPs, and I hope others we add soon will be compatible with newer torch versions, but the name could potentially be clearer, and we may want an equivalent fordgl
MLIPs.This also adds a bit more installation guidance, most of which is relevant to describing how you would go about upgrading
torch
/dgl
, if you wanted to use all of the MLIPs still, but in theory some of that section could be split out into a separate PR, addressing #397.To do: