sail-sg / jax_xc

Exchange correlation functionals translated from libxc to jax

https://jax-xc.readthedocs.io/

sail-sg/jax_xc Issues

Exposing energy densities
Closed 6 months ago3
Cannot install the package through pip
Closed 6 months ago2
Cannot find the package or file autofd
Closed 6 months ago2
[Refactor] API Design
Closed 6 months ago3
Align better with libxc
Closed 8 months ago2
Given the option to input discrete points
Closed 8 months ago1
Enable vxc
Closed 9 months ago4
have you compare relative energy between D4FT and JAX SCF; JAX-XC is JAX-SCF?
Closed 10 months ago2
atol=2e-10 and rtol=2e-10 seems quite big for float64
Closed a year ago2
Automate uploading wheel to pypi
Closed a year ago1
[Functional] E1_scaled jit too long
Updated a year ago
[Functional] Requires explicit 1D integration
Updated a year ago
[Functional] Becke-Roussel not having an closed-form expression
Updated a year ago
Automate RTD pipeline in release workflow
Closed a year ago5
Latex in README
Closed a year ago