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

#2011 - Bump parsl[monitoring] from 2024.4.1 to 2024.4.8

Pull Request - State: closed - Opened by dependabot[bot] 8 months ago - 1 comment
Labels: dependencies, python

#2010 - Bump ruamel-yaml from 0.17.40 to 0.18.6

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

#2009 - Bump pydantic from 2.6.4 to 2.7.0

Pull Request - State: closed - Opened by dependabot[bot] 8 months ago - 1 comment
Labels: dependencies, python

#2008 - Bump typer from 0.12.2 to 0.12.3

Pull Request - State: closed - Opened by dependabot[bot] 8 months ago - 1 comment
Labels: dependencies, python

#2007 - Remove calls to pyyaml and upgrade pymatgen

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

#2006 - Add sourcery pre-commit hook

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

#2005 - Update .pre-commit-config.yaml

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

#2004 - Add more ruff rules

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

#2003 - Apply ruff `N` rules

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

#2002 - Apply `ruff` "D" fixes

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

#2001 - Replace pyyaml with ruamel.yaml

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

#2000 - Update requirements.txt

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

#1999 - Update pyproject.toml

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

#1998 - Remove redundant `atoms_info` in output schema

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

#1997 - Dump results as JSON instead of pickle

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

#1996 - [Espresso] support for in place `outdir`

Pull Request - State: closed - Opened by tomdemeyere 8 months ago - 9 comments

#1995 - Sourcery refactor

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

#1994 - Clearer internal variable names

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

#1993 - Remove unnecessary conda installs in test suite

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

#1992 - Fix support for maggma 0.64.0+

Issue - State: closed - Opened by Andrew-S-Rosen 8 months ago
Labels: dependencies, high-priority

#1991 - Bump maggma

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

#1990 - Don't run codecov upload process on forks

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

#1989 - Don't run codecov tests on forks if token is not available

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

#1988 - Update tests.yaml

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

#1987 - Streamline monty os handling

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

#1986 - Okay, I'll address the deepsource annoyance

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

#1985 - Update phonons.py

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

#1984 - Bump typer from 0.12.1 to 0.12.2

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

#1983 - Bump parsl[monitoring] from 2024.3.25 to 2024.4.1

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

#1982 - Bump dask[distributed] from 2024.4.0 to 2024.4.1

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

#1981 - Bump emmet-core from 0.82.0 to 0.82.1

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

#1980 - Bump prefect from 2.16.8 to 2.16.9

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

#1979 - Update `typer`

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

#1978 - Use `subprocess.run` instead of `call`

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

#1977 - Prevent concurrent processes snafu

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

#1976 - Clean up docstrings

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

#1975 - Don't show docstrings in documentation for `module-attribute`s

Issue - State: open - Opened by Andrew-S-Rosen 8 months ago
Labels: documentation, help wanted

#1974 - Espresso: streamline file copying / additional recipes

Pull Request - State: closed - Opened by tomdemeyere 8 months ago - 8 comments

#1972 - Deprecate the `mace` method and replace it with `mace-mp-0` in the MLP recipes

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

#1971 - Cleanup in schema

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

#1970 - Modify `OptSchema` so the `fmax` attribute is less prone to misinterpretation

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

#1969 - Rename `fmax` --> `run_fmax` in output schema

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

#1968 - Better used of `TypedDict`

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

#1967 - Update recipes_intro.md

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

#1966 - Bump dask[distributed] from 2024.3.1 to 2024.4.0

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

#1965 - Bump emmet-core from 0.81.1 to 0.82.0

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

#1964 - pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 8 months ago - 2 comments

#1963 - Bump monty from 2024.2.26 to 2024.3.31

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

#1962 - Bump phonopy from 2.22.0 to 2.22.1

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

#1961 - Bump prefect from 2.16.6 to 2.16.8

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

#1960 - Bump parsl[monitoring] from 2024.3.18 to 2024.3.25

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

#1959 - Bump torch from 2.2.1 to 2.2.2

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

#1958 - Bump emmet-core from 0.81.0 to 0.81.1

Pull Request - State: closed - Opened by dependabot[bot] 8 months ago - 1 comment
Labels: dependencies, python

#1957 - Bump typer[all] from 0.10.0 to 0.12.0

Pull Request - State: closed - Opened by dependabot[bot] 8 months ago - 1 comment
Labels: dependencies, python

#1956 - Make espresso outfiles/outdir water tight

Pull Request - State: closed - Opened by tomdemeyere 8 months ago - 5 comments

#1955 - Better defaults for Espresso recipes

Pull Request - State: closed - Opened by tomdemeyere 8 months ago - 7 comments

#1954 - Pre-commit fix

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

#1953 - Re-enable social card previews

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

#1952 - Remove the upper-bound pin on torch with `mlp` extras

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

#1951 - Fix pytorch dep

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

#1950 - Error building docs due to upstream issue

Issue - State: closed - Opened by Andrew-S-Rosen 8 months ago
Labels: bug, documentation

#1949 - Add support for Parsl special parameters

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

#1948 - Add support for Parsl special parameters

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

#1947 - Refactor ONETEP settings

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

#1945 - Bump emmet-core from 0.80.0 to 0.81.0

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

#1944 - Bump typer[all] from 0.9.0 to 0.10.0

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

#1943 - Bump prefect from 2.16.5 to 2.16.6

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

#1942 - Fix `copy_files` support with Parsl

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

#1941 - Trivial Espresso DOS cleanup

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

#1940 - Add more MLPs: ALIGN-FF, NequIP, GAP, DP, and FLARE

Issue - State: open - Opened by Andrew-S-Rosen 8 months ago - 4 comments
Labels: enhancement

#1939 - Allow for the server environment to not need optional dependencies

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

#1938 - Fix Espresso DOS flows from crashing with workflow engines

Pull Request - State: closed - Opened by Andrew-S-Rosen 8 months ago - 5 comments

#1937 - Latest and greatest quacc version requires unreleased version of ASE

Issue - State: closed - Opened by lbluque 8 months ago - 3 comments

#1936 - Bump prefect from 2.16.4 to 2.16.5 in /tests

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

#1935 - Update psi4 tests on CI

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

#1934 - Small changes in copy_decompress_files

Pull Request - State: closed - Opened by tomdemeyere 8 months ago - 6 comments

#1932 - Log the calculation scratch and results directory

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

#1931 - Update to using emmet's Q-Chem schema

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

#1930 - Sourcery autofixes

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

#1929 - Remove unnecessary `store` kwarg

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

#1928 - Remove duplicate `default_dtype`

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

#1927 - Use `PESCalculator` in m3gnet

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

#1926 - Update logging in __init__.py

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

#1925 - Add MP validation tests

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

#1924 - Rename `_base` functions

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

#1923 - Rename `_base` functions to be interpretable

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

#1922 - Rename `_base` functions to more interpretable name

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

#1921 - Update `ruff` settings

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

#1920 - Re-enable the tests for VASP recipes on Windows in GitHub Actions CI

Issue - State: open - Opened by Andrew-S-Rosen 8 months ago
Labels: tests, github_actions, help wanted

#1919 - Store the MP `ValidationDoc` in the output of MP recipes

Issue - State: closed - Opened by Andrew-S-Rosen 8 months ago
Labels: enhancement, VASP

#1918 - Bump phonopy from 2.21.2 to 2.22.0

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

#1917 - Bump jobflow-remote from 0.1.0 to 0.1.1

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

#1916 - Bump parsl[monitoring] from 2024.3.11 to 2024.3.18

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

#1915 - Bump emmet-core from 0.78.7 to 0.79.0

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

#1914 - Remove the `CHDIR` setting

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

#1913 - Calculate forces by default in Gaussian static job

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

#1912 - Use "engrad" instead of "sp" in ORCA static

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