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

#1911 - Use "engrad" instead of "sp" for ORCA static job

Pull Request - State: closed - Opened by Andrew-S-Rosen 8 months ago

#1910 - Clean up ORCA input strings

Pull Request - State: closed - Opened by Andrew-S-Rosen 8 months ago - 1 comment

#1909 - Fix merged summaries and pickling

Pull Request - State: closed - Opened by Andrew-S-Rosen 8 months ago - 1 comment

#1908 - `black `.

Pull Request - State: closed - Opened by Andrew-S-Rosen 8 months ago - 1 comment

#1907 - Remove unnecessary `recursive_dict_merge` calls

Pull Request - State: closed - Opened by Andrew-S-Rosen 8 months ago

#1905 - Make the preset settings take a `list[Path]`

Issue - State: closed - Opened by Andrew-S-Rosen 8 months ago - 1 comment
Labels: enhancement, good-first-issue

#1904 - Rename `store_intermediate_files` --> `store_intermediate_results`

Pull Request - State: closed - Opened by Andrew-S-Rosen 8 months ago - 1 comment

#1903 - Clearer annotation of default settings

Pull Request - State: closed - Opened by Andrew-S-Rosen 8 months ago - 1 comment

#1902 - Bump maggma from 0.63.4 to 0.64.0

Pull Request - State: closed - Opened by dependabot[bot] 8 months ago - 2 comments
Labels: dependencies, python

#1901 - Bump cclib from 1.8 to 1.8.1

Pull Request - State: closed - Opened by dependabot[bot] 8 months ago - 2 comments
Labels: dependencies, python

#1900 - Bump dask[distributed] from 2024.3.0 to 2024.3.1

Pull Request - State: closed - Opened by dependabot[bot] 8 months ago - 2 comments
Labels: dependencies, python

#1899 - Bump prefect from 2.16.3 to 2.16.4

Pull Request - State: closed - Opened by dependabot[bot] 8 months ago - 2 comments
Labels: dependencies, python

#1898 - Bump covalent-cloud from 0.45.1 to 0.49.0

Pull Request - State: closed - Opened by dependabot[bot] 8 months ago - 2 comments
Labels: dependencies, python

#1897 - Pass additional kwargs to summarize_opt_run

Issue - State: closed - Opened by zulissimeta 8 months ago - 3 comments
Labels: enhancement

#1896 - Test out cclib-v1.8.1

Pull Request - State: closed - Opened by Andrew-S-Rosen 8 months ago

#1895 - gzip the pickle files if `GZIP_FILES` is True

Pull Request - State: closed - Opened by Andrew-S-Rosen 8 months ago - 1 comment

#1894 - gzip pickle files if `GZIP_FILES` is True

Issue - State: closed - Opened by Andrew-S-Rosen 8 months ago

#1893 - Remove unnecessary `recursive_dict_merge` calls

Pull Request - State: closed - Opened by Andrew-S-Rosen 8 months ago - 1 comment

#1892 - Fix type hint

Pull Request - State: closed - Opened by Andrew-S-Rosen 8 months ago

#1891 - Store intermediate task docs with ASE optimizers

Pull Request - State: closed - Opened by Andrew-S-Rosen 8 months ago - 1 comment

#1890 - Fix vasp conftest

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

#1889 - `from ase import Atoms` --> `from ase.atoms import Atoms`

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

#1888 - Add an `ase_relax_job` for VASP

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

#1886 - Support Parsl special options: `parsl_resource_specification`, `stdout`, `stderr`, and `walltime`

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago - 3 comments
Labels: enhancement

#1885 - Refactor base functions

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

#1884 - Add type hint for `opt_params`

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

#1883 - Add an ASE-based VASP relaxation job

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

#1882 - Issues with the grid_phonon_flow and custom decorators when using Parsl

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

#1880 - Slight refactor of `customize_funcs()`

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

#1879 - Bump parsl[monitoring] from 2024.3.4 to 2024.3.11

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

#1878 - Bump chgnet from 0.3.4 to 0.3.5

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

#1877 - Bump pydantic from 2.6.3 to 2.6.4

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

#1876 - Bump dask[distributed] from 2024.2.1 to 2024.3.0

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

#1875 - Set `CHDIR` to `False`

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

#1874 - Update NEDOS in VASP static job

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

#1873 - Streamline `MSONAtoms`

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

#1872 - Use `MSONAtoms` spec for MSONable Atoms

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

#1871 - Patch `__getitem__` method on Prefect `State`

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

#1870 - Bump prefect from 2.16.1 to 2.16.3

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

#1869 - Bump covalent-slurm-plugin from 0.16.0rc0 to 0.18.0

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

#1868 - Bump parsl[monitoring] from 2024.2.26 to 2024.3.4

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

#1867 - Change NEDOS from 5001 to 3001 in VASP `static_job`

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

#1866 - Do not merge

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

#1864 - Do not merge

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

#1863 - Add more customize_funcs tests

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

#1862 - Fix `None` job_params in `grid_phonon_flow`

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

#1861 - Raise a ValueError if RESULTS_DIR or SCRATCH_DIR is relative

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

#1860 - Update pyproject.toml

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

#1859 - Clarify recipe docs

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

#1858 - Unexpected scratch subdirectory behavior when the path is relative

Issue - State: closed - Opened by yw-fang 9 months ago - 7 comments
Labels: bug

#1857 - More docs cleanup

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

#1856 - Fix psi4 test suite

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

#1855 - Psi4 is seg faulting in the CI suite for reasons unknown

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

#1854 - Add Prefect documentation

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

#1853 - Add Dask details to executor documentation

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

#1852 - Modifying the decorator of `ph_recover_job` in Espresso's `grid_phonon_flow` does not work

Issue - State: closed - Opened by tomdemeyere 9 months ago - 11 comments
Labels: bug

#1851 - Don't call a subprocess with Q-Chem Custodian

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

#1850 - Don't call a subprocess with VASP custodian

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

#1849 - Fix multithreading support in qchem

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

#1848 - Fix Q-Chem mocking for multithreading

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

#1847 - Remove unnecessary test

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

#1846 - Add script support for custodian

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

#1845 - Add script support for Custodian

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

#1844 - Revert custodian subprocess in Q-Chem

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

#1843 - Revert custodian subprocess in VASP

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

#1842 - Fix `self` assignment for command in VASP calculator

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

#1841 - Streamline the documentation

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

#1840 - `non_scf_job` for vasp calculations

Pull Request - State: closed - Opened by yw-fang 9 months ago - 18 comments

#1839 - Update Covalent docs

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

#1838 - Emphasize `covalent-slurm-plugin` over the `covalent-hpc-plugin` in the docs

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

#1836 - Bump emmet-core from 0.78.6 to 0.78.7

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

#1835 - Only `jsanitize` before `Store` update and fix maggma 0.64.0

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

#1834 - No `jsanitize` in `Atoms.info`

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

#1833 - Refactor schemas and runners into classes

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

#1832 - Refactor phonopy schema

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

#1831 - Refactor schemas

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

#1830 - Refactor NewtonNet vibthermo

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

#1829 - Get rid of `_quacc_sanitize` function

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

#1828 - Fix pickle serializability

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

#1827 - Bump sella

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

#1826 - Cleaner handling of `atoms.info` in schema

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

#1825 - ESPRESSO: fix failing dask tests when CHDIR: False

Pull Request - State: closed - Opened by tomdemeyere 9 months ago - 2 comments

#1824 - ESPRESSO: fix last failing test for chdir: False

Pull Request - State: closed - Opened by tomdemeyere 9 months ago - 3 comments

#1823 - Test out cclib 1.8.1 release

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

#1822 - Make ESPRESSO compatible with chdir: False

Pull Request - State: closed - Opened by tomdemeyere 9 months ago - 3 comments

#1821 - Ensure Custodian-based codes work without calls to `os.chdir`

Issue - State: closed - Opened by Andrew-S-Rosen 9 months ago
Labels: enhancement, Q-Chem, VASP

#1820 - Apply MP corrections in MP recipes

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

#1819 - Espresso: faster tests

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

#1818 - Speed up the Espresso tests by playing around with `OMP_NUM_THREADS`

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

#1817 - Add more `monty.dev.requires` decorators

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

#1816 - Stricter magmom handler and tests

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

#1815 - Store eigenvectors in phonopy run

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

#1814 - Bump pymatgen and shakenbreak

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

#1813 - Revert "Bump pymatgen from 2024.2.23 to 2024.3.1"

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

#1812 - Bump pymatgen from 2024.2.23 to 2024.3.1

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

#1811 - Bump shakenbreak from 3.3.0 to 3.3.1

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

#1810 - Bump prefect from 2.16.0 to 2.16.1

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