Comments (3)
There's still a problem where the attempts to add them vectorized isn't working. For example, graphene(radius=1). But for default dingus it works.
from kappa.
Maybe refer to http://stackoverflow.com/questions/2004364/increment-numpy-array-with-repeated-indices
I think the problem is related to repated indices in ibonds, jbonds, iangles, etxc.
from kappa.
np.add.at looks promising. We should try it then time it against the loop case.
from kappa.
Related Issues (20)
- Missing simple repeated molecule combination function
- Calculations using kappa HOT 5
- Program crashes on CNT generation for tubes with length != 3 and radius != 1 HOT 1
- Consider a different recursive algorithm to accumulate the desired number of valence states in bond type assignment
- Redundant build code in molecule.py
- Should be able to remove zero modes more easily
- Major rework of forcefields needed
- Redundant functions in atom type parsing
- Forcefield object is not needed in Molecule instantiation HOT 1
- Missing forcefield parameter file implementation from AmberTools HOT 1
- Missing analytical Hessian calculation HOT 1
- Inconsistent kappa values calculated HOT 4
- Missing consideration of improper torsionals in energy calculations
- Consider hydrogenating every carbon base structure HOT 1
- Memory problem storing parameters from parsing, particular dihedral parameters. HOT 1
- Consider performing green's function coefficient calculation in separate package HOT 2
- Missing special consideration of special chemical groups in parameter assignment HOT 3
- Need to store 'grid' values based on parameterization, allow for plotting. HOT 1
- CNTs (armchair) have one section deformed initially
- Dihedral ff parameters do not get assigned as intended in some molecules
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 kappa.