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

#2213 - minor cleanup

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment

#2212 - Bump pymatgen from 2024.5.1 to 2024.6.4

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 3 comments
Labels: dependencies, python

#2211 - Bump prefect[dask] from 2.19.3 to 2.19.4

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 1 comment
Labels: dependencies, python

#2210 - Bump parsl[monitoring] from 2024.5.27 to 2024.6.3

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 1 comment
Labels: dependencies, python

#2208 - Have the Q-Chem calculator inherit from `GenericFileIOCalculator`

Issue - State: closed - Opened by Andrew-S-Rosen 6 months ago
Labels: housekeeping

#2207 - Bump emmet-core from 0.83.6 to 0.83.8

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 3 comments
Labels: dependencies, python

#2206 - Bump pydantic from 2.7.2 to 2.7.3

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2205 - Bump pydantic-settings from 2.2.1 to 2.3.0

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2204 - pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 6 months ago - 2 comments

#2203 - Ensure `PARSL_MPI_PREFIX` is resolved for all MPI calculators

Issue - State: open - Opened by Andrew-S-Rosen 6 months ago
Labels: enhancement, help wanted

#2202 - Bump dask[distributed] from 2024.5.1 to 2024.5.2

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2201 - Bump chgnet from 0.3.5 to 0.3.7

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 4 comments
Labels: dependencies, python

#2200 - Bump emmet-core from 0.83.6 to 0.83.7

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2199 - Try new type hints

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

#2198 - Fix `validate_espresso_parallel_cmd` type hint

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

#2197 - add PARSL_MPI_PREFIX as prefix

Pull Request - State: closed - Opened by tomdemeyere 6 months ago - 7 comments

#2196 - Bump pymatgen from 2024.5.1 to 2024.5.31

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 4 comments
Labels: dependencies, python

#2195 - Bump for ASE 3.23.0

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

#2194 - Support for Prefect 3

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

#2193 - Fix slowdown of Covalent in test suite

Issue - State: open - Opened by Andrew-S-Rosen 6 months ago
Labels: good-first-issue, github_actions, help wanted

#2192 - Bump prefect[dask] from 2.19.2 to 2.19.3

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2191 - Bump covalent from 0.234.1-rc.0 to 0.235.0rc0

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2190 - Use `command` in `OrcaProfile`

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment

#2189 - Fix Parsl imports in test suite

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

#2188 - Have warnings in tests

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

#2187 - Bump pydantic from 2.7.1 to 2.7.2

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2186 - Bump parsl[monitoring] from 2024.5.20 to 2024.5.27

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2185 - Bump redun from 0.17.0 to 0.19.5

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2184 - Run tests

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

#2183 - Bump monty from 2024.5.15 to 2024.5.24

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2182 - Remove unnecessary fixtures

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment

#2181 - Minor cleanup of newtonnet TS recipe

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

#2180 - Minor cleanup

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

#2179 - Clean up import checks

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment

#2178 - Slight refactor of VASP intermediate taskdoc handling

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

#2177 - Update `Optimizer.todict()` call in ASE opt schema

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment

#2176 - WIP: Added ase Nudged Elastic Band in the NewtonNet recipe

Pull Request - State: open - Opened by kumaranu 6 months ago - 15 comments

#2175 - Bump prefect[dask] from 2.19.1 to 2.19.2

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 1 comment
Labels: dependencies, python

#2174 - Bump parsl[monitoring] from 2024.5.13 to 2024.5.20

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 1 comment
Labels: dependencies, python

#2173 - Update phonopy requires

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment

#2172 - Update openbabel requires

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment

#2171 - Update psi4 @requires

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

#2170 - Update phonopy @requires

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

#2169 - Move imports for defects

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

#2167 - Provide info on the MPIExecutor in the Parsl-related docs

Pull Request - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment

#2166 - Using `change_settings` with Parsl can result in odd behavior when calling `@flow`s without `.result()`

Issue - State: closed - Opened by Andrew-S-Rosen 6 months ago - 1 comment
Labels: bug, high-priority

#2165 - Bump prefect[dask] from 2.19.0 to 2.19.1

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2164 - Bump dask[distributed] from 2024.5.0 to 2024.5.1

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago - 2 comments
Labels: dependencies, python

#2163 - Add support for dynamically changing settings with an activated workflow engine

Pull Request - State: closed - Opened by honghuikim 6 months ago - 34 comments

#2161 - Update install.md

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

#2160 - Remove restriction on absolute paths for RESULTS and SCRATCH directories

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago - 1 comment

#2159 - Use `Structure.from_ase_atoms()` shorthand

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago
Labels: housekeeping, waiting-for-upstream

#2158 - Update fmax in schema

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago

#2157 - Bump sella

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago

#2156 - Update sella

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago

#2155 - Bump shakenbreak from 3.3.1 to 3.3.3

Pull Request - State: closed - Opened by dependabot[bot] 7 months ago - 2 comments
Labels: dependencies, python

#2154 - Bump monty from 2024.4.17 to 2024.5.15

Pull Request - State: closed - Opened by dependabot[bot] 7 months ago - 2 comments
Labels: dependencies, python

#2153 - Bump parsl[monitoring] from 2024.5.6 to 2024.5.13

Pull Request - State: closed - Opened by dependabot[bot] 7 months ago - 2 comments
Labels: dependencies, python

#2152 - Clean up file I/O operations

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago

#2151 - Store failed calculations with a dedicated naming scheme

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago - 1 comment

#2150 - Test ASE MR 3355

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago - 1 comment

#2149 - Update sella

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago

#2148 - Update settings.md

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago

#2147 - Improve dynamic changing of `SETTINGS` parameters for decorated functions with active workflow engines

Issue - State: closed - Opened by Andrew-S-Rosen 7 months ago - 5 comments
Labels: enhancement, high-priority, help wanted

#2146 - Tag the original function with the decorator type

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago

#2144 - Update pyproject.toml

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago - 1 comment

#2143 - Bump prefect from 2.18.3 to 2.19.0

Pull Request - State: closed - Opened by dependabot[bot] 7 months ago - 1 comment
Labels: dependencies, python

#2142 - Bump maggma from 0.66.0 to 0.67.0

Pull Request - State: closed - Opened by dependabot[bot] 7 months ago - 1 comment
Labels: dependencies, python

#2141 - Remove unnecessary `monkeypatch.chdir` calls

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago

#2140 - Clean up of Espresso flow internals

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago - 1 comment

#2139 - Ensure the names of recipes in the docs match the `additional_fields` name

Issue - State: closed - Opened by Andrew-S-Rosen 7 months ago
Labels: documentation

#2138 - Implement MP2024 recipes

Pull Request - State: open - Opened by Andrew-S-Rosen 7 months ago - 1 comment
Labels: VASP, waiting-for-upstream

#2137 - Clean up `customize_funcs`

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago
Labels: housekeeping

#2136 - Slight cleanup of QMOF recipe

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago - 1 comment

#2135 - Bump pymatgen-analysis-defects from 2024.4.23 to 2024.5.11

Pull Request - State: closed - Opened by dependabot[bot] 7 months ago - 2 comments
Labels: dependencies, python

#2134 - Remove unnecessary `monkeypatch.chdir` calls on tests

Issue - State: closed - Opened by Andrew-S-Rosen 7 months ago
Labels: housekeeping, good-first-issue, tests

#2133 - Add a small test

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago

#2132 - Remove pytest mark

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago

#2131 - Test monty PR

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago - 1 comment

#2130 - Remove unused test function

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago

#2129 - Update matgl version in test suite

Issue - State: closed - Opened by Andrew-S-Rosen 7 months ago
Labels: github_actions

#2128 - Fix CI

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago

#2127 - Add support for setting changes with a context handler

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago

#2126 - Remove warning from QMOF recipe

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago - 1 comment

#2125 - Change `VASP_MAG_CUTOFF` from 0.05 to 0.02

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago - 1 comment

#2124 - Breaking: Don't try to auto-detect the workflow engine

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago - 1 comment

#2123 - Increase robustness of MP settings

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago - 1 comment

#2122 - Replace `AseAtomsAdaptor.get_structure()` with `Structure.from_ase_atoms()`

Issue - State: closed - Opened by Andrew-S-Rosen 7 months ago
Labels: housekeeping

#2121 - Clean up module

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago - 1 comment

#2120 - Fix the MLP tests

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago

#2118 - Fix copying of WAVECAR in QMOF recipes

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago - 2 comments

#2117 - `copy_files` keyword missing in `qmof_relax_job`

Issue - State: closed - Opened by honghuikim 7 months ago
Labels: bug

#2116 - Parsl: Switch to `MPIExecutor` in the tutorials for MPI tasks

Issue - State: open - Opened by Andrew-S-Rosen 7 months ago
Labels: documentation, high-priority, help wanted

#2114 - Add GULP 6.2 to Jenkins suite

Issue - State: open - Opened by Andrew-S-Rosen 7 months ago
Labels: tests, github_actions

#2113 - Don't pin python 3.13

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago

#2112 - Update pyproject.toml to have a more specific ASE version

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago