Quantum-Accelerators/quacc issues and pull requests

#2111 - Update Covalent

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

#2110 - Add support for having non-displaced atoms in Phonopy routines

Pull Request - State: closed - Opened by tomdemeyere 7 months ago - 17 comments
Labels: enhancement

#2109 - Copying code blocks in the docs yields too many line breaks

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

#2108 - Rosen phonopy fixed atoms (attempt 2)

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

#2107 - Phonopy cleanup

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

#2106 - Phonopy cleanup

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

#2105 - Remove redundant call to `get_phonopy` and fix bug in common phonon subflow

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

#2104 - Fix `supercell_matrix` handling in `quacc.atoms.phonons.get_phonopy`

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

#2103 - Always clean up test results dir in test suite

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

#2102 - Bump pymatgen-io-validation from 0.0.2 to 0.0.3

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

#2101 - Bump matgl from 1.0.0 to 1.1.1

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

#2100 - Update release.yaml

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

#2099 - Update docs.yaml

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

#2098 - Update requirements-tblite.txt

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

#2097 - Clean up tblite dep

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

#2096 - Clean up pydantic deps

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

#2095 - Remove torch dep in requirements

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

#2094 - Address flakey tests

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

#2093 - Update tests.yaml

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

#2092 - Bump parsl[monitoring] from 2024.4.29 to 2024.5.6

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

#2091 - Fix caching

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

#2090 - Re-add MACE-MP-0 tests

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

#2089 - Fix flaky tests

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

#2088 - Bump prefect from 2.18.1 to 2.18.3

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

#2087 - Bump covalent-cloud from 0.49.0 to 0.65.1

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

#2086 - Bump dask[distributed] from 2024.4.2 to 2024.5.0

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

#2085 - Bump pymatgen from 2024.4.13 to 2024.5.1

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

#2084 - Bump parsl[monitoring] from 2024.4.22 to 2024.4.29

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

#2083 - Bump pymatgen-io-validation from 0.0.1 to 0.0.2

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

#2082 - Bump emmet-core from 0.82.2 to 0.83.6

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

#2081 - Bump maggma from 0.65.0 to 0.66.0

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

#2080 - Bump phonopy from 2.22.1 to 2.23.1

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

#2079 - pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 7 months ago - 1 comment

#2078 - Fix MLP tests by not using `uv`

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

#2077 - Fix MLP tests

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

#2076 - Make the espresso calculator compatible with the Parsl environment variables

Issue - State: closed - Opened by tomdemeyere 7 months ago
Labels: enhancement

#2075 - Update decorators.py

Pull Request - State: closed - Opened by tomdemeyere 7 months ago - 2 comments

#2074 - Show a minimal example of how to use constraints with recipes

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

#2073 - Phonopy: fixing atoms

Pull Request - State: closed - Opened by tomdemeyere 7 months ago - 14 comments

#2072 - Support special Parsl keywords

Pull Request - State: closed - Opened by tomdemeyere 7 months ago - 9 comments

#2071 - No longer raise a warning if vdw_kernel.bindat is missing

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

#2070 - Better handling of Prefect getitem calls

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

#2069 - Fix `parallel_info` in Espresso calculator

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

#2068 - Bump prefect from 2.18.0 to 2.18.1

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

#2067 - Bump pymatgen-analysis-defects from 2024.2.24 to 2024.4.23

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

#2066 - Bump torch from 2.2.1 to 2.3.0

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

#2065 - Bump parsl[monitoring] from 2024.4.15 to 2024.4.22

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

#2064 - Bump pydantic from 2.7.0 to 2.7.1

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

#2063 - Bump prefect-dask from 0.2.6 to 0.2.8

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

#2062 - Cleanup of Espresso class

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago - 4 comments

#2061 - Add support for new ASE profile format

Pull Request - State: closed - Opened by Andrew-S-Rosen 7 months ago - 6 comments
Labels: enhancement

#2060 - Don't define unnecessary variable

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

#2059 - Using `store_intermediate_results=True` with a SciPy optimizer will result in a crash

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

#2058 - Add support for function hooks in the optimization routines

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

#2057 - Slight reorganizing of file

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

#2056 - Fix live ORCA tests

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

#2055 - Support a list of preset directories for VASP and Espresso

Pull Request - State: closed - Opened by mhbarrie 7 months ago - 3 comments

#2054 - Clearer type hint for `opt_params`

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

#2053 - Add a unit test for `atoms.core.pertub`

Pull Request - State: closed - Opened by mhbarrie 7 months ago - 4 comments

#2052 - Changes to settings.py to handle list[Path]

Pull Request - State: closed - Opened by mhbarrie 7 months ago - 1 comment

#2051 - Deprecate "mace" mlp recipes (replaced with "mace-mp-0")

Pull Request - State: closed - Opened by jackpm14 7 months ago - 4 comments

#2050 - Update README.md

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

#2049 - Ensure `summarize_cclib_opt_run` and `summarize_vasp_opt_run` parse all data from an ASE relaxation when intermediate files are stored

Issue - State: closed - Opened by Andrew-S-Rosen 7 months ago - 1 comment
Labels: enhancement

GitHub / Quantum-Accelerators/quacc issues and pull requests