Ecosyste.ms: Issues

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GitHub / Quantum-Accelerators/quacc issues and pull requests

#1608 - style: format code with Black, isort and Prettier

Pull Request - State: closed - Opened by deepsource-autofix[bot] 10 months ago - 1 comment

#1607 - Espresso: trivial code duplication

Pull Request - State: closed - Opened by tomdemeyere 10 months ago - 3 comments

#1606 - Changing Path object to str for ONETEP_CMD in base functions

Pull Request - State: closed - Opened by tomdemeyere 10 months ago - 3 comments

#1605 - style: format code with Black, isort and Prettier

Pull Request - State: closed - Opened by deepsource-autofix[bot] 10 months ago - 1 comment

#1604 - Drop qchem legacy code

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago - 1 comment

#1603 - Speed up tests

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago - 1 comment

#1602 - Speed up Espresso tests

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago - 2 comments

#1601 - Update dask cluster handling in test suite

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago

#1600 - Remove the final `os.chdir` calls to support multi-threaded parallelization of `@job`s

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago - 1 comment
Labels: enhancement

#1599 - Refactor GULP mocks

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago - 1 comment

#1598 - VASP's `conftest.py` mocks should be updated

Issue - State: closed - Opened by Andrew-S-Rosen 10 months ago
Labels: tests

#1597 - Update ORCA mocking

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago

#1596 - Gaussian mocking update

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago

#1595 - Bump psutil from 5.9.7 to 5.9.8

Pull Request - State: closed - Opened by dependabot[bot] 10 months ago - 2 comments
Labels: dependencies, python

#1594 - Bump maggma from 0.60.2 to 0.61.0

Pull Request - State: closed - Opened by dependabot[bot] 10 months ago - 2 comments
Labels: dependencies, python

#1593 - Bump prefect from 2.14.15 to 2.14.16

Pull Request - State: closed - Opened by dependabot[bot] 10 months ago - 2 comments
Labels: dependencies, python

#1592 - Bump parsl[monitoring] from 2024.1.8 to 2024.1.15

Pull Request - State: closed - Opened by dependabot[bot] 10 months ago - 2 comments
Labels: dependencies, python

#1591 - Speed up Parsl tests

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago

#1590 - style: format code with Black, isort and Prettier

Pull Request - State: closed - Opened by deepsource-autofix[bot] 10 months ago - 1 comment

#1589 - Add an ASE Relax job for ONETEP

Pull Request - State: closed - Opened by Nekkrad 10 months ago - 6 comments

#1588 - Reduce net GitHub Actions runtime by splitting up Espresso

Issue - State: closed - Opened by Andrew-S-Rosen 10 months ago - 1 comment
Labels: enhancement, github_actions

#1586 - Remove redundant file cleanup line

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago - 1 comment

#1585 - style: format code with Black, isort and Prettier

Pull Request - State: closed - Opened by deepsource-autofix[bot] 10 months ago - 1 comment

#1584 - Add a safety check on `calc_cleanup`

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago - 1 comment

#1583 - More schema cleanup

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago - 1 comment

#1582 - Easier handling of trajectory in opt schema

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago

#1581 - Increase multithreading safety

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago

#1580 - Test Espresso `grid_phonon` recipe on Dask and Parsl

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago - 3 comments

#1579 - Fix multiple failing cases of the grid_phonon_flow

Pull Request - State: closed - Opened by tomdemeyere 10 months ago - 7 comments

#1578 - Cleaner tmpdir handling and setting `CREATE_UNIQUE_DIR` as `True` by default

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago - 1 comment

#1577 - Add some general, ASE-based MD compute jobs

Issue - State: closed - Opened by Andrew-S-Rosen 10 months ago - 6 comments
Labels: enhancement, New Recipe

#1575 - Decrease number of Dask clients in tests

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago

#1574 - Espresso `grid_phonon_flow` does not work for several workflow engines

Issue - State: closed - Opened by Andrew-S-Rosen 10 months ago - 2 comments
Labels: bug, Espresso

#1573 - Parsl speedup

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago

#1572 - Check exitstatus on test cleanup

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago

#1571 - Add espresso workflow engine tests

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago

#1570 - Clean up tests

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago

#1569 - Restructure test imports

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago

#1568 - Add workflow engine test for espresso

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago

#1567 - Espresso test cleanup

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago

#1566 - Add workflow test for Espresso phonon flow

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago

#1565 - Clean up big dictionary in espresso phonons

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago - 1 comment

#1564 - Update pyproject.toml

Pull Request - State: closed - Opened by ericyuan00000 10 months ago - 3 comments

#1563 - Do a `zpath` check on copying files

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago - 1 comment

#1562 - Bump MACE

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

#1561 - style: format code with Black, isort and Prettier

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

#1560 - Add ONETEP to Jenkins test suite

Issue - State: open - Opened by Andrew-S-Rosen 11 months ago
Labels: tests, github_actions

#1559 - style: format code with Black, isort and Prettier

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

#1558 - Reflect new ASE master changes after tests fix

Pull Request - State: closed - Opened by tomdemeyere 11 months ago - 2 comments

#1557 - Espresso dos flow

Pull Request - State: closed - Opened by Nekkrad 11 months ago - 23 comments

#1552 - Espresso: ASE optimizers

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

#1541 - Safer handling of `Atoms` updating in `run_calc`

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

#1540 - More careful handling of updating final `Atoms` object

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

#1539 - Use capitals for globals

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

#1538 - Check for KSPACING when choosing gamma-point only VASP

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

#1536 - Use `logger` for warnings

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

#1535 - Remove TRICs support until solved upstream

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

#1534 - Remove unused `covalent_to_db` function

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

#1533 - Add recipes for RASPA

Issue - State: open - Opened by Andrew-S-Rosen 11 months ago
Labels: enhancement, New Recipe, help wanted

#1532 - Better handling of parallel flags for ONETEP and Espresso

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

#1530 - Adjustment of how Espresso handles parallelization flags

Pull Request - State: closed - Opened by Andrew-S-Rosen 11 months ago - 7 comments
Labels: enhancement, Espresso

#1529 - Suggestions for #1348

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

#1528 - Include visualizations of the recipe output schemas in the documentation

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

#1527 - Ensure kpts are returned as `int`

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

#1526 - Non-integer k-point generation

Issue - State: closed - Opened by zulissimeta 11 months ago - 1 comment
Labels: bug

#1525 - style: format code with Black, isort and Prettier

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

#1524 - Fix Prefect tests

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

#1523 - Fix VASP docstring for removal of parameters

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

#1522 - Use `sys.executable` in subprocesses

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

#1521 - vasp custodian python call might not follow running python interpreter

Issue - State: closed - Opened by zulissimeta 11 months ago - 1 comment
Labels: bug

#1520 - style: format code with Black, isort and Prettier

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

#1519 - Why. Is. Prefect. Not. Running. On. GitHub?!?!?!

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

#1518 - Add code-specific documentation, e.g. one for VASP, ORCA, etc.

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

#1517 - PyPI version of MACE needs to be added back to the test suite

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

#1516 - What is going on with the prefect tests????

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

#1515 - Proposal: improve espresso settings in quacc.yaml

Pull Request - State: closed - Opened by tomdemeyere 11 months ago - 2 comments

#1514 - Add test_run parameter to the pw jobs + test

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

#1513 - Espresso: user should be able to run the flow without sending job_params

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

#1512 - Bump version

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

#1511 - Test -- do not merge

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

#1510 - style: format code with Black, isort and Prettier

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

#1509 - Use a gather-type operation with Prefect `@subflow`s

Issue - State: closed - Opened by Andrew-S-Rosen 11 months ago - 2 comments
Labels: enhancement, Prefect, help wanted

#1508 - Add documentation for using Prefect

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

#1507 - style: format code with Black, isort and Prettier

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

#1506 - Enable TYPE_CHECKING in test suite

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

#1505 - Update requirements-covalent.txt

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

#1504 - Espresso phonon tests failing on `main`

Issue - State: closed - Opened by Andrew-S-Rosen 11 months ago - 2 comments
Labels: bug

#1503 - [Not for merge] Branch of #1489

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

#1502 - Turn on `TYPE_CHECKING` in tests

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

#1501 - Better type hints for optional dependencies

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

#1500 - No hidden files in test suite

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

#1499 - Espresso: long-term wishlist

Issue - State: open - Opened by tomdemeyere 11 months ago
Labels: enhancement, Espresso

#1498 - style: format code with Black, isort and Prettier

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

#1497 - Update Dask decorators?

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

#1496 - Bump jobflow from 0.1.15 to 0.1.16

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

#1495 - Add PyPI version of MACE

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

#1494 - Fix codecov

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

#1493 - Redun fixes

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