-------------------------------------------------------------------------------- Fedora Update Notification FEDORA-2025-b51741ae54 2025-01-24 01:31:27.317891+00:00 -------------------------------------------------------------------------------- Name : python-pyscf Product : Fedora 40 Version : 2.8.0 Release : 1.fc40 URL : https://github.com/pyscf/pyscf/ Summary : Python module for quantum chemistry Description : Pythonâ??based simulations of chemistry framework (PySCF) is a generalâ??purpose electronic structure platform designed from the ground up to emphasize code simplicity, so as to facilitate new method development and enable flexible computational workflows. The package provides a wide range of tools to support simulations of finiteâ??size systems, extended systems with periodic boundary conditions, lowâ??dimensional periodic systems, and custom Hamiltonians, using meanâ??field and postâ??meanâ??field methods with standard Gaussian basis functions. To ensure ease of extensibility, PySCF uses the Python language to implement almost all of its features, while computationally critical paths are implemented with heavily optimized C routines. Using this combined Python/C implementation, the package is as efficient as the best existing C or Fortranâ??based quantum chemistry programs. -------------------------------------------------------------------------------- Update Information: 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. -------------------------------------------------------------------------------- ChangeLog: * Tue Jan 14 2025 Susi Lehtola <jussilehtola@xxxxxxxxxxxxxxxxx> - 2.8.0-1 - Update to 2.8.0. * Wed Oct 16 2024 Susi Lehtola <jussilehtola@xxxxxxxxxxxxxxxxx> - 2.7.0-3 - Bump release * Sat Oct 12 2024 Susi Lehtola <jussilehtola@xxxxxxxxxxxxxxxxx> - 2.7.0-2 - Bump release to rebuild against libxc 7 in rawhide (f42). -------------------------------------------------------------------------------- References: [ 1 ] Bug #2336883 - python-pyscf-2.8.0 is available https://bugzilla.redhat.com/show_bug.cgi?id=2336883 -------------------------------------------------------------------------------- This update can be installed with the "dnf" update program. Use su -c 'dnf upgrade --advisory FEDORA-2025-b51741ae54' at the command line. For more information, refer to the dnf documentation available at http://dnf.readthedocs.io/en/latest/command_ref.html#upgrade-command-label All packages are signed with the Fedora Project GPG key. More details on the GPG keys used by the Fedora Project can be found at https://fedoraproject.org/keys --------------------------------------------------------------------------------
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