Issues
- 10
Issue of the charge neutrality check function
#55 opened by usccolumbia - 1
Add oxidation states choice to `smact_validity`
#281 opened by AntObi - 2
Some Boron Oxidation States Missing
#278 opened by AnikenC - 3
ElementCountsParallel example is non deterministic
#268 opened by CompRhys - 4
Multi Valence charge balancing
#267 opened by CompRhys - 0
When to drop support for Python3.8
#162 opened by AntObi - 0
Oxidation States module currently fails for Structures
#190 opened by AntObi - 0
Custom oxidation state calls
#164 opened by AntObi - 0
Low code coverage
#163 opened by AntObi - 0
- 2
Tests failing on all dependabot branches
#142 opened by AntObi - 5
- 1
SMACT Composition templates
#76 opened by AntObi - 0
Github actions failing at QA step
#104 opened by AntObi - 0
- 2
Dopant prediction
#64 opened by AntObi - 0
Code formatting and linting
#61 opened by dandavies99 - 1
- 1
Some examples are python2 only
#30 opened by zhubonan - 2
Ionic and Shannon radii handling
#27 opened by dandavies99 - 1
Running examples from a browser
#67 opened by AntObi - 2
oxidation_states module missing from docs
#65 opened by dandavies99 - 4
- 1
- 2
another outdated oxidation states for B
#36 opened by usccolumbia - 4
Gradient information for chemical filters
#47 opened by sgbaird - 3
Any special considerations for superconductors?
#56 opened by sgbaird - 2
- 4
how to use different oxidation states file?
#48 opened by usccolumbia - 1
- 2
Organise examples and workflows
#17 opened by dandavies99 - 4
a bug in electronegativity calculation...
#35 opened by usccolumbia - 1
how can we switch to another oxidation states table in your data folder for smact.screening.smact_filter?
#37 opened by usccolumbia - 3
SMACT without local installation
#41 opened by lucydot - 1
- 2
- 5
the oxidation states dataset is outdated. Can you guys update it according to wikipedia?
#32 opened by usccolumbia - 6
- 1
- 3
- 7
- 2
Contributing section
#18 opened by dandavies99 - 3
Empty API doc pages
#10 opened by ajjackson - 1
Clean up iPython notebooks
#6 opened by ajjackson - 4
Include data from Faraday Oxidation Model
#9 opened by keeeto - 1
- 1
Add atomic polarisability
#11 opened by KazMorita - 5
Suggested Refactoring Of __init__.py
#7 opened by JMSkelton - 0
- 2
BUG: Running examples from the top level
#4 opened by ajjackson