Comments (2)
timcallow
commented on September 23, 2024
This became a problem with PR #123, as the occupation numbers are automatically recomputed with this PR. Needs to be fixed before #123 can be merged.
from atomec.
timcallow
commented on September 23, 2024
The issue is no longer a problem for #123 as the code has been reverted back to its old state of only computing occupation numbers when explicitly required. However in the long term the chemical potential should become a property of the Orbitals so keeping this issue open
from atomec.
Related Issues (20)
- Update Sphinx
- Remove `numpy.matrix` statements HOT 1
- Mirror to CASUS not working HOT 1
- Temperature warnings need changing HOT 1
- Test workflow warnings HOT 3
- PyPI badge does not update to recent version - automate clearing the cache? HOT 1
- Mirror CI obviously broken HOT 1
- GGA implementation for sqrt grid HOT 1
- atoMEC not installable for Python > 3.9 HOT 1
- Codecov showing different coverage than locally
- Docs need checking
- Defaults need overhaul HOT 1
- New implementation with fp options seems unstable HOT 1
- Convergence procedure should be simplified
- Move from `setup.py` to `pyproject.toml`
- Make sqrt grid available for more postprocessing HOT 1
- Make sqrt grid available for more postprocessing
- Publish to PyPI broken
- Update examples folder
- Fix small issues in README
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from atomec.