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Introduce shape based typing

Status: Open.

#60 In hatemhelal/mess;

· ESEberhard opened on Aug 20, 2025

Revisit flax dependency

Status: Open.

#59 In hatemhelal/mess;

· hatemhelal opened on Aug 20, 2025

Basis set parameter optimisation with autograd

Status: Open.

#58 In hatemhelal/mess;

· hatemhelal opened on Aug 19, 2025

xc quadrature: add atomic size adjustments for polyatomic becke partitioning

Status: Open.

#57 In hatemhelal/mess;

· hatemhelal opened on Aug 18, 2025

xc quadrature: add linear scaling stratmann mesh partitioning

Status: Open.

#48 In hatemhelal/mess;

· hatemhelal opened on Aug 1, 2025

Batch two-electron integrals by equivalent lmn values (aka batch by shape)

Status: Open.

#39 In hatemhelal/mess;

· hatemhelal opened on Jul 18, 2025

Support custom initial guess for electronic energy minimisation

Status: Open.

#38 In hatemhelal/mess;

· hatemhelal opened on Jul 17, 2025

Include atomic orbital labels in basis repr implementation

Status: Open.

#37 In hatemhelal/mess;

· hatemhelal opened on Jul 16, 2025

Density Fitting implementation for two-electron integral terms

Status: Open.

#36 In hatemhelal/mess;

· hatemhelal opened on Jul 14, 2025

Introduce common interface for xc-functionals

Status: Open.

#33 In hatemhelal/mess;

· hatemhelal opened on Jul 9, 2025

Handling segmented contractions of primitive Gaussians

Status: Open.

#30 In hatemhelal/mess;

· hatemhelal opened on Jul 4, 2025

Support minimisation with Levenberg–Marquardt (via optimistix)

Status: Open.

#28 In hatemhelal/mess;

· hatemhelal opened on Jul 2, 2025