Jingyang Wang

MINRES for large-scale KKT systems

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Dear JAXOPT developers, I'm interested in constrained optimization problems, which naturally leads to solving KKT systems. For large scale problems, an iterative solver is needed. As KKT matrix is symmetric...

Possibility of using hybrid functionals

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Is it possible to use hybrid functionals like PBE0 and HSE in libxc? Thanks, Jingyang

Unexpected behavior of @jit and @boost

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Hi, Recently I decided to give transonic a try, but unfortunately have since run into this issue (asked by someone else before): https://stackoverflow.com/questions/64857530/transonic-run-python-code-instead-of-pythran To date this question is not yet...

Hi, I'm trying to see what's the best way to calculate gradient-vector product (gvp) and vector-gradient product (vgp) for hessian, and third-order gradients? Thanks, JW

Add `Structure.sublattices` and `class RandomStructureTransformation` to `standard_transformations.py`

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Closes #3049.

Generate random ordered structures from disordered structure

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#### Problem For molecular dynamics simulation and machine learning data generation of random structures, one might desire to have a routine that transforms a given disordered structure $S$ to a...

-DUSE_XSIMD does not work with multidimensional arrays

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Here is a minimal example that generates this error: pythran_test.py: ```python import numpy as np # pythran export norming(float[][][]) def norming(np_array): norm_array = np.linalg.norm(np_array, axis=-1) return norm_array ``` Using the...

No UPF format pseudopotentials for NC FR (ONCVPSP v0.4), PBEsol on pseudo-dojo.org

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Dear developers, When I try to download the **UPF** format pseudos for **NC FR (ONCVPSP v0.4), PBEsol** on pseudo-dojo.org, I get the wrong format (psp8 instead of UPF). Could you...

I have found that for certain types of slabs, the geometry of generated structure is incorrect. For example, the correct geometry for LiF (111) looks like this: (generated with ASE...

Investigate issues with applying certain transformations

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Hi crystal toolkit developers, On the new crystal toolkit website (https://next-gen.materialsproject.org/toolkit), it seems that the Apply Transformation functions have no effect on the crystal structure. Specifically, toggling the switch in...