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

#1809 - Bump emmet-core from 0.78.0 to 0.78.6

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1808 - Fix thread safety in q-chem test

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1807 - Ensure Espresso recipes work without calls to `os.chdir`

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago - 2 comments
Labels: enhancement, high-priority, Espresso

#1806 - Fix thread safety of q-chem tests

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1805 - Better thread safety in tests

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment

#1803 - Clean up conftest.py imports

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment

#1802 - Bump emmet-core from 0.77.1 to 0.78.0

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 1 comment
Labels: dependencies, python

#1801 - Update jax requirement from <=0.4.24 to <=0.4.25

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1800 - Bump maggma from 0.63.3 to 0.63.4

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 1 comment
Labels: dependencies, python

#1799 - Bump covalent-cloud from 0.40.1 to 0.45.1

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 1 comment
Labels: dependencies, python

#1798 - Bump pydantic from 2.6.2 to 2.6.3

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 1 comment
Labels: dependencies, python

#1797 - Bump parsl[monitoring] from 2024.2.19 to 2024.2.26

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 1 comment
Labels: dependencies, python

#1796 - Update jaxlib requirement from <=0.4.24 to <=0.4.25

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1795 - Bump emmet

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1794 - Fix double_relax_flow

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1793 - Create .pre-commit-config.yaml

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment

#1792 - Use `uv` for pip install

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment

#1791 - Use `monkeypatch.setattr` when modifying `SETTINGS` in the test suite

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago
Labels: tests

#1790 - 1759 with no breaking changes?

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1789 - Espresso: q2r and matdyn jobs

Pull Request - State: closed - Opened by tomdemeyere 9 months ago - 9 comments
Labels: New Recipe, Espresso

#1788 - style: format code with Black, isort and Prettier

Pull Request - State: closed - Opened by deepsource-autofix[bot] 9 months ago - 2 comments

#1787 - Espresso DOS flows likely crash when using a workflow engine

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment
Labels: bug, Espresso

#1786 - Modify VASP double relaxes to be a flow

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment
Labels: VASP

#1785 - Use `pymatgen-io-validation` to validate the MP settings

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago
Labels: enhancement

#1784 - Do not merge

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1783 - Add an MP compatibility checker to MP recipes

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment
Labels: VASP

#1782 - Use `.to_ase_atoms()`

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment

#1781 - Ensure common phonon flow I/O works without calls to `os.chdir`

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment
Labels: enhancement, high-priority

#1780 - Allow for thread-safe execution

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment

#1779 - Switch to `uv` in CI suite

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago
Labels: housekeeping, good-first-issue, help wanted

#1778 - WARNING:root:Bader analysis could not be performed.

Issue - State: closed - Opened by yw-fang 9 months ago - 1 comment
Labels: bug

#1775 - style: format code with Black, isort and Prettier

Pull Request - State: closed - Opened by deepsource-autofix[bot] 9 months ago - 1 comment

#1774 - Add a non-SCF job for VASP

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago - 3 comments
Labels: enhancement, good-first-issue, VASP

#1773 - style: format code with Black, isort and Prettier

Pull Request - State: closed - Opened by deepsource-autofix[bot] 9 months ago - 2 comments

#1772 - Fix docstring

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment

#1771 - Implement pre-commit CI

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago
Labels: housekeeping, good-first-issue, help wanted

#1770 - Consolidate tooling around `ruff`

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago
Labels: housekeeping, good-first-issue, help wanted

#1769 - style: format code with Black, isort and Prettier

Pull Request - State: closed - Opened by deepsource-autofix[bot] 9 months ago - 1 comment

#1768 - style: format code with Black, isort and Prettier

Pull Request - State: closed - Opened by deepsource-autofix[bot] 9 months ago - 1 comment

#1767 - Fix jax version

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1766 - Set an upper bound on `jax` version with sella

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1765 - Revert pyproject.toml

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1764 - Bump monty from 2024.2.2 to 2024.2.26

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 1 comment
Labels: dependencies, python

#1763 - Q-Chem and newtonnet tests are not running in CI

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago
Labels: tests, high-priority, github_actions

#1762 - Common flow for elastic constants calculations

Pull Request - State: closed - Opened by Nekkrad 9 months ago - 6 comments

#1761 - Improve `copy_files` handling: Part 2/2

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1760 - Improve `copy_files` handling: Part 2/3

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1759 - Refactor and streamline `copy_files` handling

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago - 7 comments
Labels: bug, enhancement, housekeeping

#1758 - Bump prefect from 2.15.0 to 2.16.0

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1757 - Bump parsl[monitoring] from 2024.2.12 to 2024.2.19

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1756 - Bump pydantic from 2.6.1 to 2.6.2

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1755 - Bump dask[distributed] from 2024.2.0 to 2024.2.1

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1754 - Bump pymatgen-analysis-defects from 2024.2.9 to 2024.2.24

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1753 - Bump maggma from 0.63.2 to 0.63.3

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1752 - Bump dask-jobqueue from 0.8.2 to 0.8.5

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1751 - Bump pymatgen from 2024.2.20 to 2024.2.23

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1750 - Refactor VASP mocked tests

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1749 - Refactor VASP test suite

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago
Labels: tests, high-priority

#1748 - Fix MP double-relax

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1747 - Store "corrected" entries for VASP MP runs

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment
Labels: enhancement

#1746 - Add more MP VASP tests

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1745 - style: format code with Black, isort and Prettier

Pull Request - State: closed - Opened by deepsource-autofix[bot] 9 months ago - 1 comment

#1744 - typo in MP relaxation wflows

Issue - State: closed - Opened by zulissimeta 9 months ago - 1 comment
Labels: bug, tests

#1743 - Have workflow engine test suites run all flows

Issue - State: open - Opened by Andrew-S-Rosen 9 months ago
Labels: tests

#1742 - Copy file passing breaks in dispatched workflows

Issue - State: closed - Opened by zulissimeta 9 months ago - 2 comments
Labels: bug, high-priority

#1741 - Bump pymatgen

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment

#1740 - Refactor subprocess calls for Q-Chem

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment

#1739 - style: format code with Black, isort and Prettier

Pull Request - State: closed - Opened by deepsource-autofix[bot] 9 months ago - 1 comment

#1738 - style: format code with Black, isort and Prettier

Pull Request - State: closed - Opened by deepsource-autofix[bot] 9 months ago - 1 comment

#1737 - Refactor subprocess calls in VASP

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago - 4 comments

#1736 - Fix and add tests for `dir_name`

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1735 - Make sure the `dir_name` is not a URI

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment

#1734 - Bug in file transfers from previous calculations due to URI path

Issue - State: closed - Opened by zulissimeta 9 months ago - 2 comments
Labels: bug

#1733 - Direct call to run_custodian rather than subprocess call.

Issue - State: closed - Opened by zulissimeta 9 months ago
Labels: enhancement

#1732 - Add FHI-AIMS recipes

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago
Labels: New Recipe

#1731 - Bump pydantic-settings from 2.2.0 to 2.2.1

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1730 - Bump phonopy from 2.21.1 to 2.21.2

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1729 - Write out results schema to filesystem in summarize functions

Pull Request - State: closed - Opened by tomdemeyere 9 months ago - 16 comments
Labels: enhancement

#1728 - MontyStore does not seem to be concurrent friendly

Issue - State: closed - Opened by tomdemeyere 9 months ago - 4 comments

#1727 - Add more pydantic-settings tests

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment

#1726 - Bump pydantic-settings from 2.1.0 to 2.2.0

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1725 - Bump prefect from 2.14.21 to 2.15.0

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1724 - Bump shakenbreak from 3.2.3 to 3.3.0

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1723 - Bump phonopy from 2.21.0 to 2.21.1

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1722 - Bump maggma from 0.62.1 to 0.63.2

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1721 - Bump custodian from 2023.10.9 to 2024.2.15

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1720 - Bump parsl[monitoring] from 2024.2.5 to 2024.2.12

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 2 comments
Labels: dependencies, python

#1719 - Add support for MP GGA Workflows

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago - 1 comment

#1718 - Cleaner handling of complex setting types

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1717 - Add a validity checker on CLI parameters

Pull Request - State: closed - Opened by Andrew-S-Rosen 9 months ago

#1716 - Add MP GGA workflows

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago
Labels: enhancement

#1714 - Validate CLI parameters

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago
Labels: enhancement

#1713 - Streamline opt params

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

#1712 - Use a (mostly) consistent default ASE optimizer

Pull Request - State: closed - Opened by Andrew-S-Rosen 10 months ago - 6 comments

#1711 - Add an option to store intermediate log files during ASE opt

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

#1710 - Store intermediate logfiles when ASE relaxation is carried out

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

#1709 - Ensure NBO properties are parsed for ORCA runs

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