Comments (5)
can you please produce a complete script to reproduce it + post you Project configuration via ] status
from julip.jl.
It's not unlikely that this just hasn't been implemented because it was never used. What is your use-case? Fitting to site-entropy derivatives?
from julip.jl.
Yes, I need it for fitting to site entropy derivatives. here is the script:
using JuLIP, ASE, ACEpotentials
cu_bulk= bulk(:Cu, cubic=true, pbc=true) * 2
eam = JuLIP.Potentials.EAM("Cu.eam.alloy")
r0 = 2.55
basis = ACE1x.ace_basis(elements = [:Cu],
order = 3,
totaldegree = 10,
rcut = 5.506786,
r0 = r0,)
se= site_energy_d(basis, cu_bulk,1)
EAM potential file: https://www.ctcms.nist.gov/potentials/Download/2001--Mishin-Y-Mehl-M-J-Papaconstantopoulos-D-A-et-al--Cu-1/2/Cu01.eam.alloy
(@v1.9) pkg> status
Status `~/.julia/environments/v1.9/Project.toml`
[8c4e8d19] ACE1pack v0.5.0
[3b96b61c] ACEpotentials v0.6.3
[51974c44] ASE v0.5.4
[7d9fca2a] Arpack v0.5.4
[6e4b80f9] BenchmarkTools v1.3.2
[a93c6f00] DataFrames v1.6.1
[31c24e10] Distributions v0.25.100
[b305315f] Elliptic v1.0.1
[6a86dc24] FiniteDiff v2.21.1
[f6369f11] ForwardDiff v0.10.36
[38e38edf] GLM v1.9.0
[7073ff75] IJulia v1.24.2
[945c410c] JuLIP v0.14.4
[b964fa9f] LaTeXStrings v1.3.0
[10e44e05] MATLAB v0.8.4
[6f286f6a] MultivariateStats v0.10.2
[2fcf5ba9] NeighbourLists v0.5.5
[429524aa] Optim v1.7.7
[91a5bcdd] Plots v1.39.0
[438e738f] PyCall v1.96.1
[d330b81b] PyPlot v2.11.2
[37e2e3b7] ReverseDiff v1.15.1
[47a9eef4] SparseDiffTools v2.6.0
[684fba80] SparsityDetection v0.3.4
[90137ffa] StaticArrays v1.6.3
[0c5d862f] Symbolics v5.5.3
from julip.jl.
It seems there were multiple potential bugs but not too much trouble to fix them.
@tinetorabi - can you please update your environment and make sure the you have [email protected] and [email protected] and then try again? If it works, then you can close this issue.
One comment : using site_energy
and site_energy_d
is actually an extremely inefficient way of fitting to per/atom quantities. Your code will spend about 99% of its time in allocating memory and then garbage-collecting it. No harm to try, but don't be surprised if it's slow. I will then show you in our next meeting how to do this "correctly".
from julip.jl.
It seems there were multiple potential bugs but not too much trouble to fix them.
@tinetorabi - can you please update your environment and make sure the you have [email protected] and [email protected] and then try again? If it works, then you can close this issue.
One comment : using site_energy
and site_energy_d
is actually an extremely inefficient way of fitting to per/atom quantities. Your code will spend about 99% of its time in allocating memory and then garbage-collecting it. No harm to try, but don't be surprised if it's slow. I will then show you in our next meeting how to do this "correctly".
from julip.jl.
Related Issues (20)
- EAM Hessians Incorrect with PBC HOT 14
- Cache Forces and Virials
- Energy changes with cell in non periodic case HOT 5
- XYZ HOT 8
- Dierckx.jl dependency causes problems on ARM chipset HOT 2
- XYZ files and missing `pbc` key HOT 6
- Multithreading bug HOT 5
- Sync with General Registry HOT 6
- New NeighbourList
- AtomsBase Compatibility
- Redesign Multi-threading HOT 13
- Future of JuLIP HOT 1
- Fix CI on Mac
- Problem with `read_extxyz` HOT 5
- `read_extxyz` does something strange with the virials for 3-atom cells HOT 6
- Need Cutoff for SumIP HOT 1
- Cached Neighourlists Issue
- Site energy evaluation not working when SumIP has OneBody{Float64} component HOT 2
- Support for symbolic variable type `::Num` ? HOT 6
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 julip.jl.