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

#1492 - Add more syntax checks to workflows

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1491 - Fix phonopy tests

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment

#1490 - Speed up test suite imports

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment

#1489 - Add support for the Prefect workflow engine

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1488 - Fix handling of decorator kwargs in Dask subflows

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1487 - Code coverage for Dask tests is underestimated

Issue - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment
Labels: tests

#1486 - `ruff . --fix`

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment

#1485 - Clean up Dask documentation

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment

#1484 - Bump emmet-core from 0.75.0 to 0.75.2

Pull Request - State: closed - Opened by dependabot[bot] 11 months ago - 1 comment
Labels: dependencies, python

#1483 - Bump maggma from 0.60.0 to 0.60.2

Pull Request - State: closed - Opened by dependabot[bot] 11 months ago - 1 comment
Labels: dependencies, python

#1482 - Bump parsl[monitoring] from 2023.12.25 to 2024.1.1

Pull Request - State: closed - Opened by dependabot[bot] 11 months ago - 2 comments
Labels: dependencies, python

#1481 - Bump numpy from 1.26.2 to 1.26.3

Pull Request - State: closed - Opened by dependabot[bot] 11 months ago - 2 comments
Labels: dependencies, python

#1480 - More robust `update_parameters` function

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment

#1478 - Add documentation for `joblow-remote`

Issue - State: closed - Opened by Andrew-S-Rosen 11 months ago
Labels: documentation

#1477 - Consider making `CREATE_UNIQUE_DIR` be `true` by default

Issue - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment
Labels: enhancement

#1476 - Trivial cleanup

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1475 - Multiple dask workflows may incorrectly re-use jobs

Issue - State: closed - Opened by zulissimeta 11 months ago - 3 comments
Labels: bug

#1474 - style: format code with Black, isort and Prettier

Pull Request - State: closed - Opened by deepsource-autofix[bot] 11 months ago - 1 comment

#1473 - style: format code with Black, isort and Prettier

Pull Request - State: closed - Opened by deepsource-autofix[bot] 11 months ago - 1 comment

#1472 - Update the Espresso preset default

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1471 - Remove `.compute()` in Dask subflow

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1470 - Dask subflows trigger immediate computation

Issue - State: closed - Opened by zulissimeta 11 months ago - 2 comments
Labels: bug

#1469 - Add color to CLI

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1468 - More Espresso cleanup

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment
Labels: Espresso

#1467 - Support intelligent default k-point handling in Espresso calculator and default preset

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 2 comments
Labels: Espresso

#1466 - Refactor pmg kpts handling

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1465 - Avoid surprises deleting dense k-spacing from basic_pw preset

Pull Request - State: closed - Opened by tomdemeyere 11 months ago - 5 comments
Labels: Espresso

#1464 - Cleaner setting of input arguments for ORCA and GULP

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment

#1463 - Further cleanup

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1462 - Miscellaneous cleanup

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment

#1461 - Ensure test files are removed

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1460 - Better handling of test files

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1459 - Show pytest warnings

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1458 - Restructure the test mocking

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment

#1457 - style: format code with Black, isort and Prettier

Pull Request - State: closed - Opened by deepsource-autofix[bot] 11 months ago - 1 comment

#1456 - ORCA ASE relax job

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 2 comments

#1455 - Don't use hidden folders for test results and scratch

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment

#1454 - Espresso: the flat come back

Pull Request - State: closed - Opened by tomdemeyere 11 months ago - 3 comments
Labels: Espresso

#1453 - Cleaner mechanism for removing default calc parameters

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment

#1452 - Bump parsl[monitoring] from 2023.12.18 to 2023.12.25

Pull Request - State: closed - Opened by dependabot[bot] 11 months ago - 2 comments
Labels: dependencies, python

#1448 - Explicitly parse OUTCAR in VASP

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1447 - Fix a few Espresso results parsing bugs

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 2 comments

#1446 - Add a simple Espresso `relax_job`

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment

#1445 - Add an MD job for the MLPs

Issue - State: closed - Opened by Andrew-S-Rosen 11 months ago
Labels: enhancement

#1444 - Add `basic` preset as default for post_processing_job

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1443 - style: format code with Black, isort and Prettier

Pull Request - State: closed - Opened by deepsource-autofix[bot] 11 months ago - 1 comment

#1442 - Espresso: important clean-up

Pull Request - State: closed - Opened by tomdemeyere 11 months ago - 5 comments

#1439 - style: format code with Black, isort, Prettier and Ruff Formatter

Pull Request - State: closed - Opened by deepsource-autofix[bot] 11 months ago - 1 comment

#1434 - Re-add support for the "flat" input parameter format in Espresso recipes

Issue - State: closed - Opened by Andrew-S-Rosen 11 months ago
Labels: enhancement, Espresso

#1429 - [WIP] Re-add support for flat input parameter format in Espresso

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 5 comments

#1415 - Update `phonon_job` in Espresso to be more intuitive

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment

#1408 - Some functions in `Espresso` calculator can pull from the parent ASE calculator

Issue - State: closed - Opened by Andrew-S-Rosen 11 months ago
Labels: housekeeping, Espresso

#1407 - Ensure `template` kwarg is pass in `Espresso`

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1404 - Espresso: Dynamic phonon workflow

Pull Request - State: closed - Opened by tomdemeyere 11 months ago - 38 comments
Labels: New Recipe, Espresso

#1401 - Use `default_dtype` in MACE calculator

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1397 - Don't remove Nones in optimizer kwargs

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago

#1393 - Update Q-Chem schema

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment
Labels: enhancement, Q-Chem

#1391 - Add xTB recipes

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 1 comment
Labels: New Recipe

#1382 - Add basic support for the Prefect workflow engine

Issue - State: closed - Opened by Andrew-S-Rosen 12 months ago
Labels: enhancement

#1369 - Re-enable code coverage report in Python 3.12

Issue - State: open - Opened by Andrew-S-Rosen 12 months ago - 1 comment
Labels: github_actions

#1351 - Switch to GitHub pull request builder for Jenkins

Issue - State: open - Opened by Andrew-S-Rosen 12 months ago
Labels: github_actions

#1348 - Support for ONETEP code

Pull Request - State: closed - Opened by Nekkrad 12 months ago - 5 comments
Labels: New Recipe

#1311 - Use MP VASP input sets directly without copying them in quacc

Issue - State: closed - Opened by Andrew-S-Rosen 12 months ago
Labels: housekeeping, VASP

#1264 - Add Jenkins build for Q-Chem

Issue - State: closed - Opened by Andrew-S-Rosen 12 months ago
Labels: tests, github_actions

#1159 - Phonon workflow needs more tests

Issue - State: closed - Opened by Andrew-S-Rosen about 1 year ago
Labels: tests, EMT

#1147 - Allow for ASE optimizers to output the trajectory at specified intervals rather than every step

Issue - State: closed - Opened by Andrew-S-Rosen about 1 year ago
Labels: enhancement, good-first-issue

#1113 - Add `xtb` recipes

Issue - State: closed - Opened by Andrew-S-Rosen about 1 year ago
Labels: enhancement, New Recipe

#1066 - Improve NewtonNet recipes tests

Pull Request - State: closed - Opened by kumaranu about 1 year ago - 5 comments
Labels: tests, NewtonNet

#1061 - Allow for the use of `@flow`s with Jobflow

Issue - State: open - Opened by Andrew-S-Rosen about 1 year ago - 1 comment
Labels: enhancement

#956 - Switch to Q-Chem Emmet taskdoc

Issue - State: closed - Opened by Andrew-S-Rosen about 1 year ago
Labels: enhancement, Q-Chem

#901 - Consider replacing slab/adsorbate generation functions with those from surfaxe or OCP

Issue - State: open - Opened by Andrew-S-Rosen about 1 year ago - 2 comments
Labels: enhancement

#660 - Bump monty from 2023.5.8 to 2023.8.7

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#659 - Bump maggma from 0.51.24 to 0.53.0

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#658 - format code with prettier, black and isort

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 1 year ago - 1 comment

#657 - format code with prettier, black and isort

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 1 year ago

#656 - Update docs to use `HPCExecutor`

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#655 - Update wflow_engines.md

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#653 - Use VASP recommended pseudos as default

Issue - State: closed - Opened by arosen93 over 1 year ago
Labels: enhancement

#652 - No longer require running of `quacc config`

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#651 - Bump emmet-core from 0.63.0 to 0.63.1

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#650 - Bump maggma from 0.51.24 to 0.52.0

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#649 - Bump numpy from 1.25.1 to 1.25.2

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#648 - Bump pydantic from 1.10.2 to 2.1.1

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#647 - Remove prefect support

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#646 - Remove experimental Prefect support

Issue - State: closed - Opened by arosen93 over 1 year ago

#644 - Update `LMAXMIX` settings to be more consistent with VASP manual

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#643 - Remove LMAXTAU handler

Pull Request - State: closed - Opened by arosen93 over 1 year ago - 1 comment

#642 - Add `covalent-slurm-plugin` to setup.py

Pull Request - State: closed - Opened by arosen93 over 1 year ago

#641 - Bump custodian from 2023.6.5 to 2023.7.22

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#640 - Bump pymatgen from 2023.7.14 to 2023.7.20

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#639 - Bump emmet-core from 0.60.1 to 0.63.0

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies