Comments (7)
No problem, I will attach a minimalistic example. Please don't mind the low accuracy calculation, it is fast, not accurate.
sample_input.tar.gz
from lobsterpy.
Which information is actually needed by LobsterPy? Maybe there is a way to provide the necessary data with LOBSTER directly in a future release, so there is no need to parse the various types of electronic-structure input formats.
from lobsterpy.
We could print a "POSCAR.lobster" file containing the structure (as the POSCAR format can be read by almost every code in the community). This would then directly allow to use any LOBSTER calculation (also those based on QE or ABINIT) with LobsterPy, as long as only the structure is needed as additional info.
from lobsterpy.
I will let you know! I think it is mostly the structural information.
from lobsterpy.
Yes, this would be awesome!
from lobsterpy.
This is not directly related to LobsterPy yet:
-fatband plots required many vasp specific files, if I remembered correctly.
-k-dependent COHP files can be huge. It would be good if the output file could be adapted
I would live to support these options in LobsterPy as well in the future.
from lobsterpy.
Can be closed as the new Lobster release will fix this issue with a POSCAR.lobster file.
from lobsterpy.
Related Issues (20)
- Information on how to run the tests HOT 6
- Suggestions for JOSS paper HOT 4
- Add arg that allows to change default cutoff_icohp in BatchStructureGraphs
- Batch featurizer breaks down when gz file for POSCAR does not exist
- Improve help doc-string for create-inputs cli and add example
- Consider improvements to reducing testing time HOT 2
- Update pytest durations file
- `lobsterpy plot-automatic-ia -orbplot` does not work HOT 6
- Lobsterpy does not work if only POSCAR.lobster exists
- Automatic anlysis does not work in cli for spin polarized computations HOT 1
- Orbital contributions should be summed by orbital type HOT 2
- Fatband plots
- Large number of environments break the automatic plot HOT 1
- Plot does not save png correctly
- Code of conduct HOT 2
- Speed up installation
- Tests for multi-center bonding plotting features
- Edge features from LobsterNeighbors
- Reduce warnings raised during calc quality analysis
- import of `typing` causing issues for down stream installs HOT 12
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 lobsterpy.