pyiron/structuretoolkit issues and pull requests

#206 - Bump phonopy from 2.25.0 to 2.26.0

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

#202 - Update scipy to 1.14.0

Pull Request - State: closed - Opened by jan-janssen 8 months ago - 1 comment

#201 - Bump phonopy from 2.24.2 to 2.24.3

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

#193 - Fix CI for stacked pull requests

Pull Request - State: closed - Opened by jan-janssen 8 months ago - 1 comment

#192 - Update ASE to 3.23.0

Pull Request - State: closed - Opened by jan-janssen 8 months ago - 1 comment

#191 - Bump dscribe from 2.1.0 to 2.1.1

Pull Request - State: closed - Opened by dependabot[bot] 8 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] 9 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] 9 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] 9 months ago - 2 comments
Labels: dependencies

#187 - [minor] separate drawing cell for plotly

Pull Request - State: closed - Opened by samwaseda 9 months ago - 1 comment
Labels: format_black

#186 - Get cell

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

#185 - Create mesh visualization - just for CI

Pull Request - State: closed - Opened by jan-janssen 9 months ago - 1 comment
Labels: format_black

#184 - Create mesh visualization

Pull Request - State: open - Opened by samwaseda 9 months ago - 4 comments
Labels: format_black

#183 - Create mesh

Pull Request - State: closed - Opened by samwaseda 9 months ago - 6 comments

#182 - Bump matplotlib from 3.8.4 to 3.9.0

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

#181 - ruff related fixes

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

#180 - Bump pyxtal from 0.6.2 to 0.6.6

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

#177 - Bump plotly from 5.21.0 to 5.22.0

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

#175 - Create CODEOWNERS

Pull Request - State: closed - Opened by jan-janssen 10 months ago

#174 - Fix coverage

Pull Request - State: closed - Opened by jan-janssen 10 months ago

#173 - Bump plotly from 5.19.0 to 5.21.0

Pull Request - State: closed - Opened by dependabot[bot] 10 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] 10 months ago
Labels: dependencies

#171 - Set upper limit for Python version

Pull Request - State: closed - Opened by jan-janssen 10 months ago

#170 - Use Python 3.12 as default for continuous integration

Pull Request - State: closed - Opened by jan-janssen 10 months ago

#169 - Implement Fitsnap interface for SNAP and ACE

Pull Request - State: open - Opened by jan-janssen 10 months ago - 2 comments

#168 - Update LAMMPS version to 2024.02.07

Pull Request - State: closed - Opened by jan-janssen 10 months ago

#167 - Bump pymatgen from 2024.3.1 to 2024.4.12

Pull Request - State: closed - Opened by dependabot[bot] 10 months ago - 1 comment
Labels: dependencies

#166 - Merge main

Pull Request - State: closed - Opened by jan-janssen 10 months ago

#165 - Update spglib to 2.4.0

Pull Request - State: closed - Opened by jan-janssen 10 months ago

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

Pull Request - State: closed - Opened by dependabot[bot] 10 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] 10 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] 10 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] 11 months ago
Labels: dependencies

#160 - Add type hints

Pull Request - State: closed - Opened by jan-janssen 11 months ago
Labels: format_black

#159 - Update phonopy to 2.22.0

Pull Request - State: closed - Opened by jan-janssen 11 months ago

#158 - Bump aimsgb from 1.1.0 to 1.1.1

Pull Request - State: closed - Opened by dependabot[bot] 11 months ago
Labels: dependencies

#157 - Bump plotly from 5.19.0 to 5.20.0

Pull Request - State: closed - Opened by dependabot[bot] 11 months ago - 2 comments
Labels: dependencies

#156 - Editing structure directly in the GUI inside the notebook

Issue - State: open - Opened by superstar54 11 months ago - 1 comment

#154 - Bump pymatgen from 2024.2.23 to 2024.3.1

Pull Request - State: open - Opened by dependabot[bot] 11 months ago - 1 comment
Labels: dependencies

#153 - `get_neighborhood` does not work when `cutoff_radius` is specified

Issue - State: open - Opened by samwaseda 12 months ago
Labels: bug

#152 - Bump pymatgen from 2024.2.20 to 2024.2.23

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago - 1 comment
Labels: dependencies

#151 - Bump pymatgen from 2024.2.8 to 2024.2.20

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago
Labels: dependencies

#150 - Bump phonopy from 2.21.1 to 2.21.2

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago
Labels: dependencies

#149 - fix coverage

Pull Request - State: closed - Opened by jan-janssen 12 months ago

#148 - Bump phonopy from 2.21.0 to 2.21.1

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago
Labels: dependencies

#147 - Bump scikit-learn from 1.4.0 to 1.4.1.post1

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago
Labels: dependencies

#146 - Bump matplotlib from 3.8.2 to 3.8.3

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago
Labels: dependencies

#145 - Bump plotly from 5.18.0 to 5.19.0

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago
Labels: dependencies

#144 - Recreate structure fresh during get_primitive_cell

Pull Request - State: open - Opened by pmrv 12 months ago - 3 comments
Labels: bug, enhancement, format_black

#143 - Merge main

Pull Request - State: closed - Opened by jan-janssen 12 months ago

#142 - plot3d is not working with the latest kernel

Issue - State: closed - Opened by ahmedabdelkawy 12 months ago - 4 comments

#141 - Bump spglib from 2.3.0 to 2.3.1

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago
Labels: dependencies

#140 - Bump pymatgen from 2024.1.27 to 2024.2.8

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago
Labels: dependencies

#139 - Dependabot switch to daily

Pull Request - State: closed - Opened by jan-janssen 12 months ago

#138 - Update numpy to 1.26.4

Pull Request - State: closed - Opened by jan-janssen 12 months ago

#137 - Merge main

Pull Request - State: closed - Opened by jan-janssen almost 1 year ago

#136 - Use python 3.12 for mini test

Pull Request - State: closed - Opened by jan-janssen almost 1 year ago

#135 - Use mini environment

Pull Request - State: closed - Opened by jan-janssen almost 1 year ago

#134 - Merge main

Pull Request - State: closed - Opened by jan-janssen almost 1 year ago

#133 - Update postal to 0.6.2

Pull Request - State: closed - Opened by jan-janssen almost 1 year ago

#132 - Plotly change size

Pull Request - State: closed - Opened by samwaseda almost 1 year ago - 3 comments
Labels: format_black

#131 - Bump spglib from 2.2.0 to 2.3.0

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago
Labels: dependencies

#130 - Update pymatgen to 2024.1.27

Pull Request - State: closed - Opened by jan-janssen about 1 year ago
Labels: format_black

#129 - Update scipy to 1.12.0

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

#128 - Update to Python 3.12

Pull Request - State: closed - Opened by jan-janssen about 1 year ago - 2 comments

#127 - Update scikit-learn to 1.4.0

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

#126 - Bump nglview from 3.0.8 to 3.1.1

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago
Labels: dependencies

#125 - Delete .github/delete-merged-branch-config.yml

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

#124 - `plot3d` - go beyond NGLview

Issue - State: open - Opened by samwaseda about 1 year ago - 3 comments
Labels: enhancement

#123 - Update numpy to 1.26.3

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

#122 - Bump pymatgen from 2023.11.12 to 2023.12.18

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago
Labels: dependencies

#121 - Bump spglib from 2.1.0 to 2.2.0

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago
Labels: dependencies

#120 - Bump pyscal2 from 2.10.18 to 2.10.21

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

#119 - Bump phonopy from 2.20.0 to 2.21.0

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago
Labels: dependencies

#118 - Add utilities to compute structure clusters

Pull Request - State: open - Opened by ligerzero-ai about 1 year ago - 3 comments
Labels: format_black

#117 - get_neighbors crashes with out of memory for certain structures

Issue - State: closed - Opened by pmrv about 1 year ago - 16 comments
Labels: bug

#116 - Test pip no-build-isolation option

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

#115 - Increase lower limits

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

#114 - Matplotlib is optional

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

#113 - Fix deployment

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

#112 - Switch to pyproject.toml

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

#111 - Update black action

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

#110 - Test lower limits of dependencies

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

#109 - Bump scipy from 1.11.3 to 1.11.4

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

#108 - Bump matplotlib from 3.8.1 to 3.8.2

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago
Labels: dependencies

#107 - Use trusted publisher action

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

#106 - Bump pymatgen from 2023.10.11 to 2023.11.12

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago
Labels: dependencies

GitHub / pyiron/structuretoolkit issues and pull requests