pyiron/structuretoolkit issues and pull requests

#259 - Bump pymatgen from 2024.9.17 to 2024.9.17.1

Pull Request - State: closed - Opened by dependabot[bot] 13 days ago - 1 comment
Labels: dependencies, patch

#258 - Bump pymatgen from 2024.9.10 to 2024.9.17

Pull Request - State: closed - Opened by dependabot[bot] 14 days ago - 1 comment
Labels: dependencies, patch

#257 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 14 days ago - 1 comment

#256 - Bump plotly from 5.24.0 to 5.24.1

Pull Request - State: closed - Opened by dependabot[bot] 19 days ago - 2 comments
Labels: dependencies, patch

#255 - Bump phonopy from 2.26.6 to 2.28.0

Pull Request - State: open - Opened by dependabot[bot] 19 days ago - 4 comments
Labels: dependencies, minor

#254 - Bump pymatgen from 2024.8.9 to 2024.9.10

Pull Request - State: closed - Opened by dependabot[bot] 20 days ago - 2 comments
Labels: dependencies, minor

#253 - Bump scikit-learn from 1.5.1 to 1.5.2

Pull Request - State: closed - Opened by dependabot[bot] 20 days ago - 1 comment
Labels: dependencies, patch

#252 - Bump pyxtal from 1.0.2 to 1.0.3

Pull Request - State: closed - Opened by dependabot[bot] 21 days ago - 2 comments
Labels: dependencies, patch

#251 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 21 days ago - 1 comment

#250 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 28 days ago - 1 comment

#249 - Bump plotly from 5.23.0 to 5.24.0

Pull Request - State: closed - Opened by dependabot[bot] about 1 month ago - 1 comment
Labels: dependencies, minor

#248 - Use dataclass interface to spglib symmetry

Pull Request - State: closed - Opened by pmrv about 1 month ago - 4 comments

#247 - Use dataclass interface to spglib symmetry

Pull Request - State: closed - Opened by pmrv about 1 month ago - 2 comments

#246 - Remove conda default channel

Pull Request - State: closed - Opened by jan-janssen about 1 month ago - 1 comment

#245 - [pre-commit.ci] pre-commit autoupdate

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

#244 - Bump phonopy from 2.26.6 to 2.27.0

Pull Request - State: closed - Opened by dependabot[bot] about 1 month ago - 2 comments
Labels: dependencies, minor

#243 - Bump scipy from 1.14.0 to 1.14.1

Pull Request - State: closed - Opened by dependabot[bot] about 1 month ago - 2 comments
Labels: dependencies, patch

#242 - [pre-commit.ci] pre-commit autoupdate

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

#241 - Bump pyxtal from 1.0.0 to 1.0.2

Pull Request - State: closed - Opened by dependabot[bot] about 1 month ago - 1 comment
Labels: dependencies, patch

#240 - Bump pyxtal from 0.6.7 to 1.0.0

Pull Request - State: closed - Opened by dependabot[bot] about 2 months ago - 1 comment
Labels: dependencies, major

#239 - Bump matplotlib from 3.9.1 to 3.9.2

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

#238 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 2 months ago - 1 comment

#237 - Bump phonopy from 2.26.6 to 2.26.7

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

#236 - Bump pymatgen from 2024.7.18 to 2024.8.9

Pull Request - State: closed - Opened by dependabot[bot] about 2 months ago - 1 comment
Labels: dependencies, minor

#235 - Bump pymatgen from 2024.7.18 to 2024.8.8

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

#234 - Bump matplotlib from 3.9.1 to 3.9.1.post1

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

#233 - Bump pyscal3 from 3.2.6 to 3.2.7

Pull Request - State: closed - Opened by dependabot[bot] about 2 months ago - 1 comment
Labels: dependencies, patch

#232 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] about 2 months ago - 1 comment

#231 - Add docstrings and type hints using Github Co-pilot

Pull Request - State: closed - Opened by jan-janssen about 2 months ago - 1 comment

#230 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 2 months ago - 1 comment

#229 - Update LAMMPS to 2024.06.27

Pull Request - State: closed - Opened by jan-janssen 2 months ago - 1 comment

#228 - Bump plotly from 5.22.0 to 5.23.0

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

#227 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 2 months ago - 1 comment

#226 - Bump numpy from 1.26.4 to 2.0.1

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

#225 - Bump pymatgen from 2024.6.10 to 2024.7.18

Pull Request - State: closed - Opened by dependabot[bot] 2 months ago - 1 comment
Labels: dependencies, minor

#224 - Add ruff linter

Pull Request - State: closed - Opened by jan-janssen 3 months ago - 1 comment

#223 - Add tests for analyse

Pull Request - State: closed - Opened by jan-janssen 3 months ago - 1 comment

#222 - Fix symmetry tests

Pull Request - State: closed - Opened by jan-janssen 3 months ago - 2 comments

#221 - Test coverage

Pull Request - State: closed - Opened by jan-janssen 3 months ago - 1 comment

#220 - Add test for get_distances()

Pull Request - State: closed - Opened by jan-janssen 3 months ago - 1 comment

#219 - Fix equivalent atoms and add tests

Pull Request - State: closed - Opened by jan-janssen 3 months ago - 1 comment
Labels: format_black

#218 - Add tests for SQS structures

Pull Request - State: closed - Opened by jan-janssen 3 months ago - 1 comment

#217 - Bump phonopy from 2.26.5 to 2.26.6

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago - 2 comments
Labels: dependencies, patch

#216 - Add optimize=True in the argument to make symmetrization faster

Pull Request - State: closed - Opened by samwaseda 3 months ago - 1 comment
Labels: enhancement, patch

#215 - Extend symmetrizer

Pull Request - State: closed - Opened by samwaseda 3 months ago - 5 comments
Labels: format_black

#214 - Bump phonopy from 2.26.3 to 2.26.5

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago - 1 comment
Labels: dependencies, patch

#213 - Bump spglib from 2.4.0 to 2.5.0

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago - 1 comment
Labels: dependencies, minor

#212 - Bump pyscal3 from 3.2.5 to 3.2.6

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago - 1 comment
Labels: dependencies, patch

#211 - Bump phonopy from 2.26.2 to 2.26.3

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago - 1 comment
Labels: dependencies, patch

#210 - Symmetrize tensor

Pull Request - State: closed - Opened by samwaseda 3 months ago - 3 comments
Labels: enhancement, format_black, minor

#209 - Update to pyscal3

Pull Request - State: closed - Opened by srmnitc 3 months ago - 2 comments
Labels: format_black

#208 - Bump phonopy from 2.25.0 to 2.26.2

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago - 1 comment
Labels: dependencies, minor

#207 - Update conda-incubator/setup-miniconda from v2 to v3

Pull Request - State: closed - Opened by jan-janssen 3 months ago - 1 comment

#206 - Bump phonopy from 2.25.0 to 2.26.0

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago - 2 comments
Labels: dependencies, minor

#205 - Bump matplotlib from 3.9.0 to 3.9.1

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago - 1 comment
Labels: dependencies, patch

#204 - Bump scikit-learn from 1.5.0 to 1.5.1

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago - 1 comment
Labels: dependencies, patch

#203 - Bump phonopy from 2.24.3 to 2.25.0

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago - 1 comment
Labels: dependencies, minor

#202 - Update scipy to 1.14.0

Pull Request - State: closed - Opened by jan-janssen 3 months ago - 1 comment

#201 - Bump phonopy from 2.24.2 to 2.24.3

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago - 1 comment
Labels: dependencies, patch

#200 - Bump phonopy from 2.24.2 to 2.24.2.post1

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago - 2 comments
Labels: dependencies, patch

#199 - Bump numpy from 1.26.4 to 2.0.0

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 3 comments
Labels: dependencies, major

#198 - Bump pymatgen from 2024.6.4 to 2024.6.10

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 1 comment
Labels: dependencies

#197 - Bump phonopy from 2.24.1 to 2.24.2

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 1 comment
Labels: dependencies

#196 - Bump phonopy from 2.23.1 to 2.24.1

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies

#195 - Bump pymatgen from 2024.5.31 to 2024.6.4

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 1 comment
Labels: dependencies

#194 - Bump pymatgen from 2024.5.1 to 2024.5.31

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 1 comment
Labels: dependencies

#193 - Fix CI for stacked pull requests

Pull Request - State: closed - Opened by jan-janssen 4 months ago - 1 comment

#192 - Update ASE to 3.23.0

Pull Request - State: closed - Opened by jan-janssen 4 months ago - 1 comment

#191 - Bump dscribe from 2.1.0 to 2.1.1

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 1 comment
Labels: dependencies

#190 - Bump pyxtal from 0.6.6 to 0.6.7

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 1 comment
Labels: dependencies

#189 - Bump scipy from 1.13.0 to 1.13.1

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 1 comment
Labels: dependencies

#188 - Bump scikit-learn from 1.4.2 to 1.5.0

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago - 2 comments
Labels: dependencies

#187 - [minor] separate drawing cell for plotly

Pull Request - State: closed - Opened by samwaseda 4 months ago - 1 comment
Labels: format_black

#186 - Get cell

Pull Request - State: closed - Opened by samwaseda 5 months ago - 2 comments

#185 - Create mesh visualization - just for CI

Pull Request - State: closed - Opened by jan-janssen 5 months ago - 1 comment
Labels: format_black

#184 - Create mesh visualization

Pull Request - State: open - Opened by samwaseda 5 months ago - 4 comments
Labels: format_black

#183 - Create mesh

Pull Request - State: closed - Opened by samwaseda 5 months ago - 6 comments

#182 - Bump matplotlib from 3.8.4 to 3.9.0

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies

#181 - ruff related fixes

Pull Request - State: closed - Opened by jan-janssen 5 months ago - 2 comments

#180 - Bump pyxtal from 0.6.2 to 0.6.6

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 1 comment
Labels: dependencies

#179 - Bump spglib from 2.3.1 to 2.4.0

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 2 comments
Labels: dependencies

#178 - Bump pymatgen from 2024.4.13 to 2024.5.1

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago
Labels: dependencies

#177 - Bump plotly from 5.21.0 to 5.22.0

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 1 comment
Labels: dependencies

#176 - Bump phonopy from 2.22.1 to 2.23.0

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 1 comment
Labels: dependencies

#175 - Create CODEOWNERS

Pull Request - State: closed - Opened by jan-janssen 5 months ago

#174 - Fix coverage

Pull Request - State: closed - Opened by jan-janssen 5 months ago

#173 - Bump plotly from 5.19.0 to 5.21.0

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

#172 - Bump pymatgen from 2024.4.12 to 2024.4.13

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

#171 - Set upper limit for Python version

Pull Request - State: closed - Opened by jan-janssen 6 months ago

#170 - Use Python 3.12 as default for continuous integration

Pull Request - State: closed - Opened by jan-janssen 6 months ago

#169 - Implement Fitsnap interface for SNAP and ACE

Pull Request - State: open - Opened by jan-janssen 6 months ago - 2 comments

#168 - Update LAMMPS version to 2024.02.07

Pull Request - State: closed - Opened by jan-janssen 6 months ago

#167 - Bump pymatgen from 2024.3.1 to 2024.4.12

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

#166 - Merge main

Pull Request - State: closed - Opened by jan-janssen 6 months ago

#165 - Update spglib to 2.4.0

Pull Request - State: closed - Opened by jan-janssen 6 months ago

#164 - Bump scikit-learn from 1.4.1.post1 to 1.4.2

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

#163 - Bump matplotlib from 3.8.3 to 3.8.4

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

#162 - Bump scipy from 1.12.0 to 1.13.0

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

#161 - Bump phonopy from 2.22.0 to 2.22.1

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

#160 - Add type hints

Pull Request - State: closed - Opened by jan-janssen 7 months ago
Labels: format_black

GitHub / pyiron/structuretoolkit issues and pull requests