bobleesj / cifkit

High-throughput .cif analysis made easy. Visit: https://bobleesj.github.io/cifkit/

https://bobleesj.github.io/cifkit/

bobleesj/cifkit Issues

Add pull request template
Updated 7 days ago
Automate release on PyPI
Updated 7 days ago1
To discuss more about ill-formatted .cif files
Updated 7 days ago
Add option for CifEnsemble to preprocess
Closed 7 days ago1
Do not move to others folder during preprocessing if elements do not belong to Mendeleev
Closed 7 days ago1
Include print option for compute_connections
Closed 7 days ago1
Add initializing progress statement for CifEnsemble for UX
Closed 7 days ago1
Remove warning for using categorical units to plot a list of strings for histogram generation
Closed 7 days ago3
Error computing polyhedron metrics: index 4 is out of bounds for axis 0 with size 4
Closed 7 days ago4
Prepare JOSS manuscript
Updated 10 days ago1
Draw polyhedron bug with atomic mixing
Closed 11 days ago1
Prepare as a scientific repository
Updated 17 days ago
Generate official documentation with MkDocs
Updated 12 days ago
Generate an interactive Google Codelab documentation
Closed 13 days ago1
Generate polyhedron figures
Closed 19 days ago1
Include in README.md and repository
Updated 7 days ago