pyiron/structuretoolkit issues and pull requests

#72 - Test that warning is raised

Pull Request - State: closed - Opened by pmrv about 1 year ago
Labels: bug

#71 - Calculate SNAP descriptors

Pull Request - State: closed - Opened by jan-janssen about 1 year ago - 5 comments
Labels: format_black

#70 - Test generate warning for stoichiometry Mg1

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

#69 - Warning about missing neighborhood atoms

Issue - State: open - Opened by jan-janssen about 1 year ago

#68 - Address warning about neighbour list limit

Issue - State: open - Opened by jan-janssen about 1 year ago

#67 - Update to Grain.stack_grains per aimsgb deprecation warning

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

#66 - Provide a shortcut to ase.build

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

#65 - Update aimsgb - The build_gb method is deprecated.

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

#64 - Convert from phonopy to ASE

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

#63 - Test pymatgen interface

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

#62 - Bump pymatgen from 2023.8.10 to 2023.9.2

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

#61 - Bump nglview from 3.0.6 to 3.0.7

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago - 6 comments
Labels: dependencies

#60 - Bump pyxtal from 0.5.9 to 0.6.0

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

#59 - Documentation needed in`common.helper`

Issue - State: open - Opened by liamhuber about 1 year ago - 1 comment

#58 - Symmetry utility functions

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

#57 - fix for primitive cells

Pull Request - State: closed - Opened by jan-janssen about 1 year ago - 4 comments

#56 - new get_primitive_cell() is not working anymore in some cases

Issue - State: open - Opened by ahmedabdelkawy about 1 year ago - 6 comments

#55 - Bump scipy from 1.11.1 to 1.11.2

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

#54 - Bump plotly from 5.16.0 to 5.16.1

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

#53 - Bump plotly from 5.15.0 to 5.16.0

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

#52 - Bump pymatgen from 2023.7.20 to 2023.8.10

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

#51 - Downgrade numpy - to be compatible with LAMMPS

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

#50 - Black formatting

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

#49 - Show box cell in plotly

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

#48 - Plotly aspectmode

Pull Request - State: closed - Opened by samwaseda over 1 year ago - 1 comment

#47 - Update interstitial class

Pull Request - State: closed - Opened by samwaseda over 1 year ago - 4 comments
Labels: enhancement

#46 - pyxtal triples the dependencies

Issue - State: closed - Opened by jan-janssen over 1 year ago - 2 comments

#45 - Implement pymatgen_read_from_file()

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

#44 - Bump aimsgb from 1.0.1 to 1.0.3

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

#43 - Bump numpy from 1.24.3 to 1.25.1

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 3 comments
Labels: dependencies

#42 - Bump pyxtal from 0.5.8 to 0.5.9

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

#41 - Merge main

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

#40 - Update environment_mini.yml

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

#39 - Drop Python 3.8

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

#38 - Bump scipy from 1.10.1 to 1.11.1

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 3 comments
Labels: dependencies

#37 - Bump matplotlib from 3.7.1 to 3.7.2

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

#36 - Bump nglview from 3.0.5 to 3.0.6

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

#35 - Bump pymatgen from 2023.5.31 to 2023.7.17

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

#34 - Bump scikit-learn from 1.2.2 to 1.3.0

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

#33 - Bump numpy from 1.24.3 to 1.25.1

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

#32 - Bump phonopy from 2.19.1 to 2.20.0

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

#31 - Bump pyscal2 from 2.10.18 to 2.10.20

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 6 comments
Labels: dependencies

#30 - Bump plotly from 5.14.1 to 5.15.0

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

#29 - Bump aimsgb from 0.1.3 to 1.0.1

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

#28 - Add dependabot

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

#27 - Fix minimal test

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

#26 - Pyxtal patch

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

#25 - Updates to pyxtal

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

#24 - Add pyxtal wrapper

Pull Request - State: closed - Opened by pmrv over 1 year ago - 4 comments

#23 - Update dependencies

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

#22 - Use `get_atomic_numbers` instead of `atomic_numbers`

Pull Request - State: closed - Opened by samwaseda over 1 year ago - 10 comments

#21 - Use isort with black to restructure imports

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

#20 - Update dependencies

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

#19 - Test minimal installation

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

#18 - Bug Fix

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

#17 - Validation that tests use the new interface

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

#16 - Refactor

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

#15 - get_sqs_structures() return only structures by default

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

#14 - Address FutureWarning from sklearn

Issue - State: open - Opened by jan-janssen over 1 year ago

#13 - Fix future warning

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

#12 - Clean up the structuretoolkit

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

#11 - replace atoms with structure

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

#10 - Add coverage

Pull Request - State: closed - Opened by pyiron-runner over 1 year ago

#9 - Github Actions

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

#8 - Recent changes from Sam

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

#7 - Include recent changes to `pyiron_atomistics`

Issue - State: closed - Opened by jan-janssen over 1 year ago

#6 - Set indicies currently fails

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

#5 - add surface test

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

#4 - Add neighbors tests

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

#3 - Add test analyse

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

#2 - set_indices() is not supported by ASE Atoms

Issue - State: closed - Opened by jan-janssen over 1 year ago

#1 - Add Tests

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

GitHub / pyiron/structuretoolkit issues and pull requests