atomate2

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Bumps [pytest](https://github.com/pytest-dev/pytest) from 8.0.2 to 8.2.0. Release notes Sourced from pytest's releases. 8.2.0 pytest 8.2.0 (2024-04-27) Deprecations #12069: A deprecation warning is now raised when implementations of one of the...

dependabot[bot]

Bumps [torch](https://github.com/pytorch/pytorch) from 2.2.1 to 2.3.0. Release notes Sourced from torch's releases. PyTorch 2.3: User-Defined Triton Kernels in torch.compile, Tensor Parallelism in Distributed PyTorch 2.3 Release notes Highlights Backwards Incompatible...

dependabot[bot]

Atomate2 OpenMM integration & broader classical MD framework

12

Developed by @xperrylinn and @orionarcher ## Summary This PR builds out support for OpenMM with a framework that could be extended to support other MD codes. Namely LAMMPS, Amber, and...

orionarcher

**Describe the bug** As described in further detail in https://github.com/materialsproject/atomate2/pull/834, both MACE-MP-0 and M3GNet tests are not running properly in CI.

Andrew-S-Rosen

BUG:Could not resolve reference

5

**Describe the bug** I am running the example of Using atomate2 with FireWorks ``` from fireworks import LaunchPad from atomate2.vasp.flows.core import RelaxBandStructureMaker from atomate2.vasp.powerups import add_metadata_to_flow from jobflow.managers.fireworks import flow_to_workflow...

lihaojie87

Update LobsterTaskDoc

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# Summary The changes in the are first step toward LOBSTER dataset available via MP # Todo - [x] decouple file pymatgen file parsing and post-processing (lobsterpy) - [x] Set...

naik-aakash

addresses https://github.com/materialsproject/foundation/pull/24

janosh

2nd attempt, 1st one in #783 aborted but [significant speedup confirmed](https://github.com/materialsproject/atomate2/pull/783#issuecomment-2016395045)

janosh

Bumps [emmet-core](https://github.com/materialsproject/emmet) from 0.82.2 to 0.83.6. Release notes Sourced from emmet-core's releases. v0.83.6 Version 0.83.6 Commits v0.83.5 Version 0.83.5 Commits v0.83.4 Version 0.83.4 Commits v0.83.3 Version 0.83.3 Commits v0.83.2 Version...

dependabot[bot]

Advertising the atomate2 paper writing

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Dear contributors, We are thrilled to share the commencement of the Atomate2 paper's preparation phase. Our goal is to have the initial draft ready by our upcoming monthly gathering on...

Zhuoying