emmet

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A builder for classical md workflows

23

This PR implements an `ElectrolyteBuilder` class for analysis of trajectories generated by atomate2.openmm. The core `ElectrolyteBuilder` class is supported by a variety of utility functions that interact with `MDAnalysis` and...

orionarcher

Bumps [tqdm](https://github.com/tqdm/tqdm) from 4.66.1 to 4.66.3. Release notes Sourced from tqdm's releases. tqdm v4.66.3 stable cli: eval safety (fixes CVE-2024-34062, GHSA-g7vv-2v7x-gj9p) tqdm v4.66.2 stable pandas: add DataFrame.progress_map (#1549) notebook: fix...

dependabot[bot]

[WIP] TaskDoc refactor

3

## Summary The main goal is removing atomate dependencies from emmet, and transitioning from using `emmet.core.vasp.task_valid.TaskDocumement` to `emmet.core.tasks.TaskDoc`. This will allow for eventual deprecation / aliasing of `TaskDocument` ## Completed:...

esoteric-ephemera

Bumps [aiohttp](https://github.com/aio-libs/aiohttp) from 3.9.3 to 3.9.4. Release notes Sourced from aiohttp's releases. 3.9.4 Bug fixes The asynchronous internals now set the underlying causes when assigning exceptions to the future objects...

dependabot[bot]

Bumps [jinja2](https://github.com/pallets/jinja) from 3.1.3 to 3.1.4. Release notes Sourced from jinja2's releases. 3.1.4 This is the Jinja 3.1.4 security release, which fixes security issues and bugs but does not otherwise...

dependabot[bot]

Bumps [dnspython](https://github.com/rthalley/dnspython) from 2.5.0 to 2.6.1. Release notes Sourced from dnspython's releases. dnspython 2.6.1 See What's New for details. This is a bug fix release for 2.6.0 where the "TuDoor"...

dependabot[bot]

Bumps [werkzeug](https://github.com/pallets/werkzeug) from 3.0.1 to 3.0.3. Release notes Sourced from werkzeug's releases. 3.0.3 This is the Werkzeug 3.0.3 security release, which fixes security issues and bugs but does not otherwise...

dependabot[bot]

Bumps [idna](https://github.com/kjd/idna) from 3.6 to 3.7. Release notes Sourced from idna's releases. v3.7 What's Changed Fix issue where specially crafted inputs to encode() could take exceptionally long amount of time...

dependabot[bot]

Bumps [pymongo](https://github.com/mongodb/mongo-python-driver) from 4.6.1 to 4.6.3. Release notes Sourced from pymongo's releases. PyMongo 4.6.2 Release notes: https://www.mongodb.com/community/forums/t/pymongo-4-6-2-released/267404 Changelog Sourced from pymongo's changelog. Changelog Changes in Version 4.7 PyMongo 4.7 brings...

dependabot[bot]

Bumps [jinja2](https://github.com/pallets/jinja) from 3.1.2 to 3.1.4. Release notes Sourced from jinja2's releases. 3.1.4 This is the Jinja 3.1.4 security release, which fixes security issues and bugs but does not otherwise...

dependabot[bot]