Comments (2)
broeder-j
commented on July 20, 2024
You can start working on it. There were some changes in the newer Fleur versions, therefore I waited and never got back to it.
Sorry I did not see the issue earlier, next time write me an email, or @broeder-j if I do not get back to you within two days.
from aiida-fleur.
Tseplyaev
commented on July 20, 2024
In release v1.0.0a the FleurRelaxWorkChain is implemented.
It wraps structure optimisation implemented in FLEUR and does not provide additional structure analysis yet.
One can find some documentation in https://aiida-fleur.readthedocs.io/en/latest/user_guide/workflows/relax_wc.html
from aiida-fleur.
Related Issues (20)
- Exit code 11 within EOS WC when CreateMagnetic film is run using Au as substrate using distancesuggestion from MP HOT 2
- More userfriendly Workchain outputs HOT 1
- Improve regression test maintainability
- Should the `examples` folder be removed? HOT 2
- Release planning
- Provide declarative way of building `inpxml_changes` input HOT 2
- `plot_fleur` can easily produce unexpected plots for imported nodes HOT 1
- Error in Spin Spiral calculation HOT 1
- Relax workchain crashes when `calc_parameters` not given
- Revisit magnetic structure inputs
- Support for charge density manipulations
- Convergence Strategies SCF Workchain HOT 2
- SCF Workchain: New AiiDA feature - Finish convergence via monitors
- DOS not plottable after calculation using plot_fleur()
- WC doesn't get resubmitted for atoms spilling in vacuum HOT 1
- WC doesn't get resubmitted after atoms crash into each other
- pypi release for aiida-core v2 HOT 3
- Better CLI error messages for beginners HOT 1
- add slurm option in workflow for inpgen HOT 2
- ldaU functionality in BandDos-Workflow HOT 1
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 aiida-fleur.