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

#2420 - Reduce number of __getitem__ calls

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago - 1 comment

#2419 - Meta-issue on Parsl functionalities with QuAcc

Issue - State: open - Opened by tomdemeyere 4 months ago - 3 comments

#2418 - Support `preset: Path` in the `Vasp` calculator

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago - 1 comment

#2417 - Update VASP recommended pseudos

Issue - State: closed - Opened by Andrew-S-Rosen 4 months ago
Labels: enhancement

#2416 - Support prefect 3

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago

#2415 - Bump phonopy from 2.26.6 to 2.26.7

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2413 - Prefect3 support [attempt 2]

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago - 1 comment

#2412 - Prefect3 support [attempt 1]

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago - 1 comment

#2411 - parsl_resource_specification does not work correctly with espresso

Issue - State: closed - Opened by tomdemeyere 4 months ago - 4 comments
Labels: bug

#2410 - Raise a custom `JobFailure` error when a job fails

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago - 4 comments

#2409 - [Proposal] store a unique hash to identify calculations

Issue - State: open - Opened by tomdemeyere 4 months ago - 1 comment
Labels: enhancement

#2408 - [Proposal]: Better handling of MD-type jobs where a termination may not be a failure

Issue - State: open - Opened by tomdemeyere 4 months ago - 1 comment
Labels: enhancement

#2406 - Update requirements-mlp.txt

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago - 1 comment

#2405 - Add `additional_fields` to all `@job`s

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago - 3 comments

#2404 - Clearer handling of settings_swap

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago

#2403 - Bump prefect[dask] from 2.20.0 to 2.20.1

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2402 - Bump pymatgen from 2024.7.18 to 2024.8.9

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2401 - Bump torch from 2.2.1 to 2.4.0

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2399 - [feature request] be able to perform continuation with Quacc

Issue - State: closed - Opened by tomdemeyere 4 months ago - 4 comments
Labels: enhancement

#2398 - Bump dask[distributed] from 2024.7.1 to 2024.8.0

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2397 - Bump pymatgen from 2024.7.18 to 2024.8.9

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2396 - Bump matgl from 1.1.2 to 1.1.3

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 1 comment
Labels: dependencies, python

#2395 - Bump parsl[monitoring] from 2024.7.29 to 2024.8.5

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2394 - Remove unneeded lines

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago

#2393 - Update requirements-mlp.txt

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago

#2392 - Remove matplotlib from tests/requirements.txt

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago

#2391 - Add tests for `find_recent_logfile()`

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

#2390 - pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 4 months ago - 2 comments

#2389 - Add a test for `find_recent_logfile`

Issue - State: closed - Opened by Andrew-S-Rosen 4 months ago
Labels: good-first-issue, tests

#2388 - Remove safe dict copy

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago - 1 comment

#2387 - Drop cclib support

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago

#2386 - Remove matplotlib!=3.9.1 in CI

Issue - State: closed - Opened by Andrew-S-Rosen 4 months ago
Labels: github_actions

#2385 - Clean up jenkins

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago

#2384 - Support dev version of ASE

Pull Request - State: open - Opened by Andrew-S-Rosen 4 months ago - 1 comment

#2383 - Add support for ORCA 6

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago

#2382 - Support ORCA 6.0.0

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago - 1 comment

#2381 - Bump pydantic-settings from 2.3.4 to 2.4.0

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2380 - Bump torchdata from 0.7.1 to 0.8.0

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2379 - Bump prefect[dask] from 2.19.9 to 2.20.0

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2378 - Bump parsl[monitoring] from 2024.7.22 to 2024.7.29

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2377 - Remove torchdata dependency

Issue - State: closed - Opened by Andrew-S-Rosen 4 months ago

#2376 - Update requirements-mlp.txt

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago

#2374 - Update pyproject.toml

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago

#2373 - Streamline quasi-IRC handling

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago - 1 comment

#2372 - Remove preliminary `relax_job` calls in phonon flows (joint with @nerdwarrior)

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago - 6 comments

#2370 - Bump monty from 2024.7.12 to 2024.7.30

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2369 - Specify keyword arguments explicitly

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago - 1 comment

#2368 - Provider a proper output schema for `grid_phonon_flow`

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago

#2367 - Change structure relaxation to optional in Espresso grid_phonon_flow

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

#2366 - Use ASE master branch in tests

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago

#2363 - Update recipes_list.md

Pull Request - State: closed - Opened by kumaranu 4 months ago - 2 comments

#2362 - Full schema refactoring

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago - 1 comment

#2361 - Fix ValueError when checking kpts in Espresso module

Pull Request - State: closed - Opened by nerdwarrior 4 months ago - 3 comments

#2360 - Refactor schemas

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago - 1 comment

#2359 - Bump prefect[dask] from 2.19.8 to 2.19.9

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2358 - Bump covalent-cloud from 0.65.1 to 0.73.0

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2357 - Switch to master branch of ASE for test suite

Issue - State: closed - Opened by Andrew-S-Rosen 4 months ago
Labels: tests, github_actions

#2356 - Update run_jenkins_tests.sh

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago

#2355 - Don't use cclib for ORCA

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago

#2354 - ORCA 6.0 not supported

Issue - State: closed - Opened by Andrew-S-Rosen 4 months ago - 2 comments
Labels: bug, ORCA

#2353 - Update hpc_tests.sh

Pull Request - State: closed - Opened by Andrew-S-Rosen 4 months ago

#2352 - Bump maggma from 0.69.0 to 0.69.1

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2351 - Bump parsl[monitoring] from 2024.7.15 to 2024.7.22

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2350 - Bump jobflow from 0.1.17 to 0.1.18

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2349 - Bump numpy from 1.26.4 to 2.0.1

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2348 - Bump phonopy from 2.26.5 to 2.26.6

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2347 - Bump pymatgen from 2024.6.10 to 2024.7.18

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2346 - Bump dask[distributed] from 2024.7.0 to 2024.7.1

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2345 - Bump parsl[monitoring] from 2024.7.8 to 2024.7.15

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2344 - Bump pymatgen-analysis-defects from 2024.5.11 to 2024.7.19

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2343 - Bump mace-torch from 0.3.5 to 0.3.6

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#2342 - Bump phonopy from 2.26.4 to 2.26.5

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies, python

#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