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Add m3gnet
support to Atomate2
#380
Conversation
I made a new |
That was fast!!! |
Kinda yes and kinda no. Most of this was honestly just copying and pasting from the CHGNet support. Not quite done yet either--seems like |
Thanks @matthewkuner. It looks like the logic for turning the m3gnet output into the task document is almost exactly the same? Can you put the common parts into an external function? |
Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## main #380 +/- ##
==========================================
+ Coverage 64.74% 64.81% +0.06%
==========================================
Files 74 74
Lines 7157 7196 +39
Branches 938 946 +8
==========================================
+ Hits 4634 4664 +30
- Misses 2224 2233 +9
Partials 299 299
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m3gnet
support to Atomate2m3gnet
support to Atomate2
@utf this should be ready for review / merging. Let me know if the modified ForceFieldTaskDocument is satisfactory |
This looks perfect. Thank you. |
Closes #379 |
Summary
M3GNet
support from the matgl repository to Atomate2 forcefields.Additional dependencies introduced
Notes