Skip to content

Navigation Menu

Explore
By company size
By use case
By industry
View all solutions
Topics
- AI
- DevOps
- Security
- Software Development
- View all
Explore
- GitHub Sponsors
  Fund open source developers
- The ReadME Project
  GitHub community articles
Repositories
- Enterprise platform
  AI-powered developer platform
Available add-ons
Pricing

Search code, repositories, users, issues, pull requests...

Search

Clear

Search syntax tips

Provide feedback

We read every piece of feedback, and take your input very seriously.

Include my email address so I can be contacted

Saved searches

Use saved searches to filter your results more quickly

Name

Query

To see all available qualifiers, see our documentation.

You signed in with another tab or window. Reload to refresh your session. You signed out in another tab or window. Reload to refresh your session. You switched accounts on another tab or window. Reload to refresh your session.

Dismiss alert

WMD-group / SMACT Public

Notifications You must be signed in to change notification settings
Fork 23
Star 103

Code
Issues 3
Pull requests
Discussions
Actions
Projects
Wiki
Security
Insights

Additional navigation options

Code
Issues
Pull requests
Discussions
Actions
Projects
Wiki
Security
Insights

Update develop branch in line with master branch#349

Merged

AntObi merged 74 commits intodevelopWMD-group/SMACT:developfrom masterWMD-group/SMACT:masterCopy head branch name to clipboard

Dec 2, 2024

+1,931-66,217

Conversation Commits74 (74)Checks Files changed

Commits

Commits on Nov 26, 2024

Update structure files for Structure Prediction test
AntObi
committed
Fix routine of getting a SmactStructure from the Materials Project
AntObi
committed
Enable SmactStructure MP testing
AntObi
committed
Fix the SmactStructure equality
AntObi
committed
Run pre-commit
AntObi
committed
Run pre-commit
AntObi
committed

Commits on Nov 28, 2024

Fix getting data from the Materials Project
AntObi
committed
Update oxidation decorate routine and add pymatgen conversion
AntObi
committed
Remove deprecated function for converting next gen queries
AntObi
committed
Run pre-commit
AntObi
committed
Remove comment about APIs
AntObi
committed

Commits on Nov 30, 2024

Update mutation.py
AntObi
committed
Add reduced_formula
AntObi
committed
Add structure prediction tutorial
AntObi
committed
Update tutorial.rst
AntObi
committed
Remove old examples
AntObi
committed
Add error handling for missing API key
AntObi
committed
Standardise API key retrieval to use PMG_MAPI_KEY consistently
AntObi
committed
Add test for as_py_struct method in SmactStructure
AntObi
committed
Add test for reduced formula
AntObi
committed
Merge pull request #336 from WMD-group/structure_prediction_fix
AntObi
authored

Commits on Dec 1, 2024

Update mock modules in conf.py
AntObi
committed
Update composition import
AntObi
committed
Update crystal space documentation
AntObi
committed
Add documentation for oxidation utitilies
AntObi
committed
Add documentation for crystal space submodules
AntObi
committed
Include extras in requirements.txt to make binder notebooks work
AntObi
committed
Remove os.PathLike type in docstrings
AntObi
committed
Add return type hinting
AntObi
committed
Add links in tutorial notebooks
AntObi
committed
Update deprecated jupyter_execute_notebooks to nb_execution_mode
AntObi
committed
Render plotly figs as png to show on GitHub and the Documentation site
AntObi
committed
Fix typo
AntObi
committed
Update docs
AntObi
committed
Fix headers
AntObi
committed
Fix comment
AntObi
committed
Update link to examples in README
AntObi
committed
Update readthedocs config file
AntObi
committed
Merge pull request #337 from WMD-group/documentation_fixes
AntObi
authored
Add optional extras
AntObi
committed
Update ci
AntObi
committed
Revert "Update ci"
AntObi
committed
Add UV to CI
AntObi
committed
Run pre-commit
AntObi
committed
Merge pull request #338 from WMD-group/uv_ci
AntObi
authored
Bump numpy from 1.26.2 to 2.1.3
dependabot[bot]
authored
Bump myst-nb from 1.1.1 to 1.1.2
dependabot[bot]
authored
Bump pytest from 8.3.2 to 8.3.4
dependabot[bot]
authored
Bump sphinx-rtd-theme from 2.0.0 to 3.0.2
dependabot[bot]
authored
Bump codecov/codecov-action from 4 to 5
dependabot[bot]
authored
Merge dependabot/github_actions/codecov/codecov-action-5 into combine-prs-branch
github-actions[bot]
authored
Merge dependabot/pip/sphinx-rtd-theme-3.0.2 into combine-prs-branch
github-actions[bot]
authored
Merge dependabot/pip/pytest-8.3.4 into combine-prs-branch
github-actions[bot]
authored
Merge dependabot/pip/myst-nb-1.1.2 into combine-prs-branch
github-actions[bot]
authored
Merge dependabot/pip/numpy-2.1.3 into combine-prs-branch
github-actions[bot]
authored
Merge pull request #345 from WMD-group/combine-prs-branch
AntObi
authored
Bump sphinx from 5.3.0 to 8.1.3
dependabot[bot]
authored
Change oxidation state defaults to icsd24
AntObi
committed
Update smact_validity and smact_filter functions
AntObi
committed
Add option to select oxidation states list in crystal space
AntObi
committed
Set oxidation states to smact14 for reproducibility with FD publication
AntObi
committed
Use smact14 oxidation states for consistency in GNoME example
AntObi
committed
Test generate_composition_with_smact with smact14 and icsd24 ox states
AntObi
committed
Merge pull request #341 from WMD-group/dependabot/pip/sphinx-8.1.3
AntObi
authored

Commits on Dec 2, 2024

Remove unused argument
AntObi
committed
Use ICSD24 as the default oxidation states
AntObi
committed
Update test_core.py to reflect change to default oxidation states
AntObi
committed
Merge pull request #346 from WMD-group/change_oxi_defaults
AntObi
authored
Bump version number to 3.0
AntObi
committed
Update links in the README
AntObi
committed
Update contributing guide
AntObi
committed
Add new workflow to check links in Markdown
AntObi
committed
Run pre-commit
AntObi
committed
Merge pull request #347 from WMD-group/bump_release_v3
AntObi
authored

Footer

© 2024 GitHub, Inc.

Footer navigation

Terms
Privacy
Security
Status
Docs
Contact

You can’t perform that action at this time.