Sat, 28 Sep 2024 05:50:27 UTC | login

Information for build python-pyscf-1.7.1-1.fc33

ID149493
Package Namepython-pyscf
Version1.7.1
Release1.fc33
Epoch
Sourcegit+https://src.fedoraproject.org/rpms/python-pyscf.git#f3230c345bb8cf59e409a0fd05f31efe5c0416d4
SummaryPython module for quantum chemistry
DescriptionPython‐based simulations of chemistry framework (PySCF) is a general‐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 finite‐size systems, extended systems with periodic boundary conditions, low‐dimensional periodic systems, and custom Hamiltonians, using mean‐field and post‐mean‐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 Fortran‐based quantum chemistry programs.
Built bydavidlt
State failed
Volume DEFAULT
StartedThu, 16 Apr 2020 13:04:39 UTC
CompletedThu, 16 Apr 2020 13:18:54 UTC
Taskbuild (f33, /rpms/python-pyscf.git:f3230c345bb8cf59e409a0fd05f31efe5c0416d4)
Extra{'source': {'original_url': 'git+https://src.fedoraproject.org/rpms/python-pyscf.git#f3230c345bb8cf59e409a0fd05f31efe5c0416d4'}}
Tags No tags
RPMs No RPMs
Changelog * Tue Mar 24 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 1.7.1-1 - Update to 1.7.1. * Sun Feb 02 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 1.7.0-6 - Build against libopenblaso not libopenblas as the latter yields incorrect results. * Thu Jan 30 2020 Fedora Release Engineering <releng@fedoraproject.org> - 1.7.0-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild * Thu Jan 23 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 1.7.0-4 - Switch buildrequire to libcint and disable build on ppc64. * Thu Jan 23 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 1.7.0-3 - Filter provides and requires. * Wed Jan 22 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 1.7.0-2 - Remove shebangs and rpath. * Tue Jan 07 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 1.7.0-1 - First release.