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add mattersim #425

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alinelena opened this issue Feb 14, 2025 · 0 comments · Fixed by #427
Closed

add mattersim #425

alinelena opened this issue Feb 14, 2025 · 0 comments · Fixed by #427
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enhancement New/improved feature or request

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https://github.com/microsoft/mattersim
@alinelena alinelena self-assigned this Feb 14, 2025
alinelena added a commit to alinelena/janus-core that referenced this issue Feb 14, 2025
@alinelena
add mattersim calculator fixes stfc#425
a8da9a9
@ElliottKasoar ElliottKasoar linked a pull request Feb 14, 2025 that will close this issue
add mattersim calculator fixes #425 #427
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@ElliottKasoar ElliottKasoar added the enhancement New/improved feature or request label Feb 14, 2025
ElliottKasoar pushed a commit to alinelena/janus-core that referenced this issue Feb 25, 2025
@alinelena @ElliottKasoar
add mattersim calculator fixes stfc#425
e9646ff
ElliottKasoar pushed a commit to alinelena/janus-core that referenced this issue Feb 25, 2025
@alinelena @ElliottKasoar
add mattersim calculator fixes stfc#425
901e3cd
ElliottKasoar added a commit that referenced this issue Mar 3, 2025
@alinelena @ElliottKasoar
Add MatterSim calculator (#427)
adba856 
* add mattersim calculator fixes #425

* Update pyproject.toml

Co-authored-by: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com>

* Fix tests for optional MACE

* Allow model to be passed to mattersim

* Add mattersim tests

* Fix mattersim installation

* Test mattersim in workflow

* Update docs

* Fix mattersim skip

* Test mattersim on mac

---------

Co-authored-by: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com>
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add mattersim calculator fixes #425 alinelena/janus-core
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@alinelena @ElliottKasoar