Comments (4)
lukasturcani
commented on September 26, 2024
wait.. explain?
from stk.
andrewtarzia
commented on September 26, 2024
If you use stk.BuildingBlock.init(atoms=...,bonds=...,position_matrix=...) you only get can exception if len(position_matrix) < len(atoms) (this is correct). But if there are more positions than atoms, stk just uses the positions needed for the desired atoms and does not throw an exception. This could lead to weird behaviour?
from stk.
andrewtarzia
commented on September 26, 2024
This is more about making stk safer, while the issue is actually just user error
from stk.
lukasturcani
commented on September 26, 2024
ah damn -- good spot!
from stk.
Related Issues (20)
- Fitness Calcuation should operate on MoleculeRecord HOT 3
- Users need to be able to set core atoms in buliding blocks
- Check import speed HOT 1
- Issue with using tuples in MetalComplex init for metals or ligands
- Add persistent discord link to documentation where the link to github is. HOT 1
- Add Vertex and Edge to side bar in docs.
- Make a new set of topology graphs which use other construction libraries
- Get lattice parameters of MOF HOT 5
- Use generator instead of random seed
- Add support for atomlite
- `get_building_blocks` may need to return `BuildingBlock` instances
- Fix links HOT 4
- Improve the vertex positions in cage topology graphs HOT 1
- Add Guest to side bar in docs under Complex in host_guest
- Allow `pathlib.Path` in initialisers
- Add `scale` parameter to topology graph initialisation HOT 1
- FG representation in building blocks now shows as the factory class, not the resulting functional groups.
- Handle bad deduplication in stk.host_guest.Complex HOT 1
- AttributeError: module 'stk' has no attribute 'small' 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 stk.