Comments (8)
This is the original source of Magpie: https://bitbucket.org/wolverton/magpie
from catlearn.
I do not currently have plans to put Magpie on conda. However, I have re-implemented the Voronoi fingerprints and most other descriptors in matminer. There is an example for the Voronoi specifically: notebook
Will that work?
from catlearn.
Hi Jan, thank you for taking care of the package in conda-forge.
I agree, this is an issue that must be fixed. magpie should be treated properly as an external dependency.
This is where it is imported: https://github.com/SUNCAT-Center/CatLearn/blob/master/catlearn/fingerprint/voro.py
from catlearn.
@WardLT Can you help us? Are there any plans to add magpie to anaconda? Or is it more reasonable to extract the voronoi fingerprint and implement it directly in Python using voro++ bindings?
from catlearn.
There is even a Python wrapper for magpie by Wolverton group: https://bitbucket.org/wolverton/magpie-python
from catlearn.
How does catlearn's Magpie interaction work? Does it use the REST API for Magpie or the text interface?
from catlearn.
Using the text interface
https://github.com/SUNCAT-Center/CatLearn/blob/master/catlearn/fingerprint/voro.py#L31
from catlearn.
Maybe a good short-term fix would be to download the Magpie JAR file on demand. I have put it up on Bitbucket: https://bitbucket.org/wolverton/magpie/downloads/Magpie.jar
from catlearn.
Related Issues (20)
- VASP internal relaxation for CatLearn NEB HOT 2
- PLOTNEB problem with plot's text positional requirement HOT 2
- Question: Correct parallelization usage
- CI Docs
- Broken installation setup.py HOT 5
- Highly pedantic `requirements.txt` HOT 1
- the original resources of the GP features sensitivity analysis
- Error in docs on featurizing HOT 2
- Tests generate 200000 PendingDeprecationWarnings, which causes failure.
- Evaluate diagonal only on predict std
- MLNeb hangs with latest ASE from git HOT 1
- Avoid deepcopy in MLNEB and MLMin, issues with GPAW. HOT 2
- Implement ASE parallel in MLMin/MLNEB HOT 1
- sklearn deprecated Imputer breaking `clean_data.py` module HOT 2
- Convergence issue with newer ASE HOT 2
- MLMIN bug with ASE 3.19 HOT 4
- Force prediction in the Gaussian process model
- Convergence issue of ML-NEB with newer ASE HOT 3
- Catlearn MLNEB() initializes without assigning the correct calculator to the images of is_endpoint, fs_endpoint HOT 2
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 catlearn.