Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / Quantum-Accelerators/quacc issues and pull requests

#2340 - Bump prefect[dask] from 2.19.7 to 2.19.8

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2339 - Bump monty from 2024.5.24 to 2024.7.12

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 1 comment
Labels: dependencies, python

#2338 - Bump parsl[monitoring] from 2024.7.1 to 2024.7.8

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2337 - Bump phonopy from 2.26.2 to 2.26.4

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 1 comment
Labels: dependencies, python

#2336 - zpath(Path) -> zpath(str(Path))

Pull Request - State: closed - Opened by zulissimeta 5 months ago - 2 comments

#2335 - Every zpath call needs a str() in case it's a pathlib.Path

Issue - State: closed - Opened by zulissimeta 5 months ago - 1 comment
Labels: bug

#2334 - Bump dask[distributed] from 2024.6.2 to 2024.7.0

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2333 - Bump parsl[monitoring] from 2024.6.24 to 2024.7.1

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2332 - Bump pydantic from 2.8.0 to 2.8.2

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2331 - Bump phonopy from 2.25.0 to 2.26.2

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2330 - Bugfix/espresso nscf kspacing

Pull Request - State: closed - Opened by nerdwarrior 5 months ago - 4 comments

#2329 - tests: improve error handling

Pull Request - State: closed - Opened by AitElBadaoui 5 months ago - 2 comments

#2328 - Update requirements-prefect.txt

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago

#2327 - Update run_jenkins_tests.sh

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago

#2326 - Fix mypy issues in calculators and schema modules

Pull Request - State: closed - Opened by AitElBadaoui 5 months ago - 7 comments

#2325 - Update numpy in pyproject.toml

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago

#2324 - Quasi_irc_job which nests jobs should be removed in favor of perturbation-based quasi irc

Issue - State: open - Opened by samblau 5 months ago - 1 comment
Labels: Q-Chem, NewtonNet

#2323 - working directory of Custodian does not match with that of VASP

Issue - State: closed - Opened by honghuikim 5 months ago - 10 comments
Labels: bug

#2322 - pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 5 months ago - 2 comments

#2321 - Bump maggma from 0.68.6 to 0.69.0

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2320 - Bump phonopy from 2.24.3 to 2.25.0

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2319 - Bump pydantic from 2.7.4 to 2.8.0

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2318 - fix mypy issues for espresso recipes

Pull Request - State: closed - Opened by AitElBadaoui 5 months ago - 4 comments

#2317 - Migrate custom types to types.py

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago - 2 comments

#2316 - Move a bunch of custom types into types.py

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago

#2315 - Update default type handling

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago - 3 comments

#2314 - Address some mypy type hinting issues

Pull Request - State: closed - Opened by AitElBadaoui 5 months ago - 7 comments

#2313 - Bump redun from 0.19.5 to 0.21.0

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2312 - Bump prefect[dask] from 2.19.6 to 2.19.7

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 1 comment
Labels: dependencies, python

#2311 - Bump jobflow-remote from 0.1.1 to 0.1.2

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2310 - Bump emmet-core from 0.83.6 to 0.84.1

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2309 - Bump parsl[monitoring] from 2024.6.17 to 2024.6.24

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 1 comment
Labels: dependencies, python

#2308 - Proposed changes to #1672

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago

#2307 - Bump custodian from 2024.4.18 to 2024.6.24

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2306 - Bump emmet-core from 0.83.6 to 0.84.0

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2305 - Bump mace-torch from 0.3.4 to 0.3.5

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2304 - Bump pydantic-settings from 2.3.3 to 2.3.4

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2303 - Bump prefect[dask] from 2.19.5 to 2.19.6

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 1 comment
Labels: dependencies, python

#2302 - Test out support for Prefect 3

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago

#2301 - Try adding another Prefect test

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago

#2300 - Add a documentation section for advanced job patterns

Issue - State: open - Opened by Andrew-S-Rosen 5 months ago
Labels: documentation

#2299 - Warn users about a future breaking change to `relax_cell` in VASP recipes

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago - 1 comment

#2298 - Remove deprecated `mace` method

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago - 1 comment

#2297 - job patterns for partitioning lists and mapping onto them

Pull Request - State: closed - Opened by zulissimeta 5 months ago - 5 comments

#2296 - Organize outputs directory as nested folders

Pull Request - State: open - Opened by zulissimeta 5 months ago - 13 comments

#2295 - Bump dask[distributed] from 2024.6.1 to 2024.6.2

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 1 comment
Labels: dependencies, python

#2294 - Bump maggma from 0.68.5 to 0.68.6

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 1 comment
Labels: dependencies, python

#2293 - Replace `__changed__` with `_changed`

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago

#2292 - Update settings.md

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago

#2291 - Add a dedicated MP test runner

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago - 1 comment

#2290 - Update test groups

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago

#2289 - Update test groups

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago

#2288 - Bump maggma from 0.68.4 to 0.68.5

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2287 - Update codes.md

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago

#2286 - updating contributors.md

Pull Request - State: closed - Opened by honghuikim 5 months ago - 3 comments

#2285 - Bump psutil from 5.9.8 to 6.0.0

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2284 - Bump dask[distributed] from 2024.6.0 to 2024.6.1

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2283 - Bump parsl[monitoring] from 2024.6.10 to 2024.6.17

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2282 - Bump phonopy from 2.24.2 to 2.24.3

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies, python

#2281 - Further support for double application of `settings_swap`

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago

#2280 - Minor cleanup

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago

#2279 - Slight refactoring of settings

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago

#2278 - Check for atomate2 before running MP tests

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago

#2276 - Fix multithreading issues with settings management

Pull Request - State: closed - Opened by Andrew-S-Rosen 5 months ago - 1 comment

#2274 - Bump numpy from 1.26.4 to 2.0.0

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2273 - Update workflows.md

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago

#2272 - More docs cleanup

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago

#2271 - Update workflows.md

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago

#2270 - Better handling of "stepN" detection

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago

#2269 - clean up docs

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago

#2268 - Clarify usage of `**calc_kwargs` in docs

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago

#2267 - Clarify usage of `**calc_kwargs` in the docs

Issue - State: closed - Opened by Andrew-S-Rosen 6 months ago
Labels: documentation

#2266 - The API documentation for a given module has stray docstrings in it

Issue - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment
Labels: documentation

#2264 - Remove numpy<2.0 pin

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago

#2263 - Remove numpy<2.0 pin in `pyproject.toml`

Issue - State: closed - Opened by Andrew-S-Rosen 6 months ago
Labels: dependencies

#2260 - Fix awkward rendering of `_` (private) function names in the built docs

Issue - State: closed - Opened by Andrew-S-Rosen 6 months ago
Labels: documentation

#2259 - Add setup/usage instructions for `jobflow-remote`

Issue - State: open - Opened by Andrew-S-Rosen 6 months ago
Labels: documentation

#2258 - Fix MD5 hash for FIPS encryption compatability

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago

#2257 - MD5 vs FIPS encryption incomatibility + workaround

Issue - State: closed - Opened by wladerer 6 months ago - 1 comment

#2256 - Add more mutability tests

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago

#2255 - Minor cleanup of `run_opt`

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment

#2254 - Fix Q-Chem type hint

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment

#2253 - Bump pydantic-settings from 2.3.2 to 2.3.3

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2252 - Bump prefect[dask] from 2.19.4 to 2.19.5

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2251 - Bump dask[distributed] from 2024.5.2 to 2024.6.0

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2250 - Improve VASP logging

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago

#2249 - Remove efermi handling

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment

#2248 - Rename phonopy reqs

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment

#2247 - Fix support for Prefect3

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment

#2246 - Add a prefect test

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago

#2245 - Update __init__.py

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago

#2244 - Fix support for Prefect3

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment

#2243 - Bump pydantic from 2.7.3 to 2.7.4

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2242 - Vibrational analysis recipe for VASP

Pull Request - State: closed - Opened by benshi97 6 months ago - 3 comments

#2241 - Bump pydantic-settings from 2.3.1 to 2.3.2

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2240 - Bump emmet-core from 0.83.6 to 0.83.9

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2239 - Bump maggma from 0.67.0 to 0.68.4

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2238 - Refactor the runners some more

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment