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Quantum-Accelerators
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quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
https://quantum-accelerators.github.io/quacc/
BSD 3-Clause "New" or "Revised" License
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Bump jobflow-remote from 0.1.1 to 0.1.2
#2311
dependabot[bot]
closed
10 minutes ago
2
Bump emmet-core from 0.83.6 to 0.84.1
#2310
dependabot[bot]
closed
10 minutes ago
2
Bump parsl[monitoring] from 2024.6.17 to 2024.6.24
#2309
dependabot[bot]
closed
23 hours ago
1
Proposed changes to #1672
#2308
Andrew-S-Rosen
closed
1 day ago
0
Bump custodian from 2024.4.18 to 2024.6.24
#2307
dependabot[bot]
closed
1 day ago
2
Bump emmet-core from 0.83.6 to 0.84.0
#2306
dependabot[bot]
closed
1 day ago
2
Bump mace-torch from 0.3.4 to 0.3.5
#2305
dependabot[bot]
closed
1 day ago
2
Bump pydantic-settings from 2.3.3 to 2.3.4
#2304
dependabot[bot]
closed
1 day ago
2
Bump prefect[dask] from 2.19.5 to 2.19.6
#2303
dependabot[bot]
closed
1 day ago
1
Test out support for Prefect 3
#2302
Andrew-S-Rosen
closed
2 days ago
0
Try adding another Prefect test
#2301
Andrew-S-Rosen
closed
2 days ago
0
Add a documentation section for advanced job patterns
#2300
Andrew-S-Rosen
opened
2 days ago
0
Warn users about a future breaking change to `relax_cell` in VASP recipes
#2299
Andrew-S-Rosen
closed
1 day ago
1
Remove deprecated `mace` method
#2298
Andrew-S-Rosen
closed
2 days ago
1
job patterns for partitioning lists and mapping onto them
#2297
zulissimeta
closed
2 days ago
5
Organize outputs directory as nested folders
#2296
zulissimeta
opened
5 days ago
4
Bump dask[distributed] from 2024.6.1 to 2024.6.2
#2295
dependabot[bot]
closed
5 days ago
1
Bump maggma from 0.68.5 to 0.68.6
#2294
dependabot[bot]
closed
5 days ago
1
Replace `__changed__` with `_changed`
#2293
Andrew-S-Rosen
closed
5 days ago
0
Update settings.md
#2292
Andrew-S-Rosen
closed
5 days ago
0
Add a dedicated MP test runner
#2291
Andrew-S-Rosen
closed
5 days ago
1
Update test groups
#2290
Andrew-S-Rosen
closed
5 days ago
0
Update test groups
#2289
Andrew-S-Rosen
closed
5 days ago
0
Bump maggma from 0.68.4 to 0.68.5
#2288
dependabot[bot]
closed
6 days ago
2
Update codes.md
#2287
Andrew-S-Rosen
closed
6 days ago
0
updating contributors.md
#2286
honghuikim
closed
6 days ago
3
Bump psutil from 5.9.8 to 6.0.0
#2285
dependabot[bot]
closed
6 days ago
2
Bump dask[distributed] from 2024.6.0 to 2024.6.1
#2284
dependabot[bot]
closed
6 days ago
2
Bump parsl[monitoring] from 2024.6.10 to 2024.6.17
#2283
dependabot[bot]
closed
6 days ago
2
Bump phonopy from 2.24.2 to 2.24.3
#2282
dependabot[bot]
closed
6 days ago
2
Further support for double application of `settings_swap`
#2281
Andrew-S-Rosen
closed
6 days ago
0
Minor cleanup
#2280
Andrew-S-Rosen
closed
6 days ago
0
Slight refactoring of settings
#2279
Andrew-S-Rosen
closed
6 days ago
0
Check for atomate2 before running MP tests
#2278
Andrew-S-Rosen
closed
6 days ago
0
Add support for dynamically changing settings with an activated workflow engine (v2)
#2277
Andrew-S-Rosen
closed
6 days ago
1
Fix multithreading issues with settings management
#2276
Andrew-S-Rosen
closed
6 days ago
1
Check if `with change_settings()` changes global settings on concurrent threads
#2275
Andrew-S-Rosen
closed
6 days ago
0
Bump numpy from 1.26.4 to 2.0.0
#2274
dependabot[bot]
closed
1 week ago
2
Update workflows.md
#2273
Andrew-S-Rosen
closed
1 week ago
0
More docs cleanup
#2272
Andrew-S-Rosen
closed
1 week ago
0
Update workflows.md
#2271
Andrew-S-Rosen
closed
1 week ago
0
Better handling of "stepN" detection
#2270
Andrew-S-Rosen
closed
1 week ago
0
clean up docs
#2269
Andrew-S-Rosen
closed
1 week ago
0
Clarify usage of `**calc_kwargs` in docs
#2268
Andrew-S-Rosen
closed
1 week ago
0
Clarify usage of `**calc_kwargs` in the docs
#2267
Andrew-S-Rosen
closed
1 week ago
0
The API documentation for a given module has stray docstrings in it
#2266
Andrew-S-Rosen
closed
1 week ago
1
Remove numpy<2.0 pin
#2264
Andrew-S-Rosen
opened
1 week ago
0
Remove numpy<2.0 pin in `pyproject.toml`
#2263
Andrew-S-Rosen
opened
1 week ago
0
More robust jobflow conftest
#2262
Andrew-S-Rosen
closed
1 week ago
1
Update mkdocs.yml
#2261
Andrew-S-Rosen
closed
1 week ago
0
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