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Bump pyscf from 2.5.0 to 2.6.0 #315

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@dependabot dependabot bot commented on behalf of github Jun 3, 2024

Bumps pyscf from 2.5.0 to 2.6.0.

Release notes

Sourced from pyscf's releases.

PySCF v2.6.0 release

  • Added
    • SMD and PCM solvent model
    • Nuclear Hessian for SMD and PCM solvent models
  • Improved
    • DFT-D3 and DFT-D4 interfaces. Supporting assigning the acronym such as WB97M-D3BJ, WB97M-D4 to the xc attribute.
    • Optimized density fitting performance.
    • Memory usage for RPA.
    • FCI coefficients transformation for more than 64 orbitals.
    • Multi-grid DFT performance greatly optimized.
  • Fixes
    • CASCI/CASSCF calculations when mixing C1 symmetry and symmetry=False .
    • "atom" initial guess for ECP with super-heavy atoms.
    • Complex conjugation issues in single k-point JK-build in PBC DF.
    • CCSD(T) for complex orbitals.
    • Dipole moment in SFX2C.
    • High-order XC derivatives.
    • Integer overflow in FCI large address.
    • Multi-collinear XC higher order derivatives.
    • Smearing with predefined chemical potential.
    • Fix frozen attribute for MP2 density matrices.
Changelog

Sourced from pyscf's changelog.

PySCF 2.6.0 (2024-06-01)

  • Added
    • SMD and PCM solvent model
    • Nuclear Hessian for SMD and PCM solvent models
  • Improved
    • DFT-D3 and DFT-D4 interfaces. Supporting assigning the acronym such as WB97M-D3BJ, WB97M-D4 to the xc attribute.
    • Optimized density fitting performance.
    • Memory usage for RPA.
    • FCI coefficients transformation for more than 64 orbitals.
    • Multi-grid DFT performance greatly optimized.
  • Fixes
    • CASCI/CASSCF calculations when mixing C1 symmetry and symmetry=False .
    • "atom" initial guess for ECP with super-heavy atoms.
    • Complex conjugation issues in single k-point JK-build in PBC DF.
    • CCSD(T) for complex orbitals.
    • Dipole moment in SFX2C.
    • High-order XC derivatives.
    • Integer overflow in FCI large address.
    • Multi-collinear XC higher order derivatives.
    • Smearing with predefined chemical potential.
    • Fix frozen attribute for MP2 density matrices.
Commits

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Bumps [pyscf](https://github.com/pyscf/pyscf) from 2.5.0 to 2.6.0.
- [Release notes](https://github.com/pyscf/pyscf/releases)
- [Changelog](https://github.com/pyscf/pyscf/blob/master/CHANGELOG)
- [Commits](pyscf/pyscf@v2.5.0...v2.6.0)

---
updated-dependencies:
- dependency-name: pyscf
  dependency-type: direct:development
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <[email protected]>
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dependabot bot commented on behalf of github Jun 3, 2024

The following labels could not be found: infrastructure.

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dependabot bot commented on behalf of github Jun 5, 2024

Looks like pyscf is up-to-date now, so this is no longer needed.

@dependabot dependabot bot closed this Jun 5, 2024
@dependabot dependabot bot deleted the dependabot/pip/pyscf-2.6.0 branch June 5, 2024 15:13
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