stable

python-pyscf-2.8.0-1.fc41

FEDORA-2025-000368ceea created by jussilehtola 2 months ago for Fedora 41
Added
    The ccpy extension (https://github.com/piecuch-group/ccpy) which enables various Coupled cluster methods
    COSMO-RS functionality
    DFMP2 and RPA for UHF reference
    Add functions to read and write Cell geometry, allowing Direct or Cartesian in VASP input
    Add def2-mtzvp and def2-mtzvpp basis sets for 3c methods
    libqcschema module to load qcschema json
Improved
    Integral screening for Gaunt and Breit term
    Performance and multi-threading efficiency of DFMP2 and RPA, gaining 4x - 8x speedups
    Stability analysis for extended system, matching with molecular version
    Update to Libxc 7.0
    Adjust TDDFT amplitudes to follow the CIS convention
    Accelerate DFT density and XC potential, especially for MGGA.
    Automatically apply SCF initial guess from existing wavefunction.
    Improve the first order derivatives of density fitting J/K matrices for non-hermitian density matrices.
    Improve TDDFT diagonalization numerical stability.
    Remove redundant integral computation for SR-only (such as HSE) and LR-only (such as wb97) RSH functionals
Fixes
    ASE interfaces regarding to the API changes in ASE v3.11.0
    Missing conj() for t2 amps in GCCSD and UCCSD routines
    UCCSD damping
    Fix biased implementation for the becke radi method.
    Fix DFT define_xc_ interface and examples.
    Fix SR-ERI integral screening estimator.
    Fix CCSD two-particle density matrix for complex orbitals.
    Take cell.rcut into account when generating becke grids for low-dimensional systems.

How to install

Updates may require up to 24 hours to propagate to mirrors. If the following command doesn't work, please retry later:

sudo dnf upgrade --refresh --advisory=FEDORA-2025-000368ceea

This update has been submitted for testing by jussilehtola.

2 months ago

This update's test gating status has been changed to 'ignored'.

2 months ago

This update has been pushed to testing.

2 months ago

This update has been submitted for stable by bodhi.

a month ago

This update has been pushed to stable.

a month ago

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Metadata
Type
unspecified
Karma
0
Signed
Content Type
RPM
Test Gating
Autopush Settings
Unstable by Karma
-3
Stable by Karma
3
Stable by Time
7 days
Dates
submitted
2 months ago
in testing
2 months ago
in stable
a month ago
approved
a month ago
BZ#2336883 python-pyscf-2.8.0 is available
0
0

Automated Test Results