| ID | 2080271 | ||||||||||||||||||||||||||||||||
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| Package Name | python-pyscf | ||||||||||||||||||||||||||||||||
| Version | 2.1.1 | ||||||||||||||||||||||||||||||||
| Release | 2.fc38 | ||||||||||||||||||||||||||||||||
| Epoch | |||||||||||||||||||||||||||||||||
| Source | git+https://src.fedoraproject.org/rpms/python-pyscf.git#37b752637bd3d3fe7d5e7dfce53164b742e64652 | ||||||||||||||||||||||||||||||||
| Summary | Python module for quantum chemistry | ||||||||||||||||||||||||||||||||
| Description | Python‐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 by | jussilehtola | ||||||||||||||||||||||||||||||||
| State | complete | ||||||||||||||||||||||||||||||||
| Volume | DEFAULT | ||||||||||||||||||||||||||||||||
| Started | Tue, 25 Oct 2022 07:48:56 UTC | ||||||||||||||||||||||||||||||||
| Completed | Tue, 25 Oct 2022 07:53:28 UTC | ||||||||||||||||||||||||||||||||
| Task | build (rawhide, /rpms/python-pyscf.git:37b752637bd3d3fe7d5e7dfce53164b742e64652) | ||||||||||||||||||||||||||||||||
| Extra | {'source': {'original_url': 'git+https://src.fedoraproject.org/rpms/python-pyscf.git#37b752637bd3d3fe7d5e7dfce53164b742e64652'}} | ||||||||||||||||||||||||||||||||
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| Changelog | * Tue Oct 25 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.1.1-2 - Rebuild with libxc 6.0.0 in rawhide. * Mon Sep 26 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.1.1-1 - Update to 2.1.1. * Sun Sep 04 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.1.0-1 - Update to 2.1.0. * Fri Jul 22 2022 Fedora Release Engineering <releng@fedoraproject.org> - 2.0.1-6 - Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild * Tue Jun 14 2022 Python Maint <python-maint@redhat.com> - 2.0.1-5 - Rebuilt for Python 3.11 * Fri Jan 21 2022 Fedora Release Engineering <releng@fedoraproject.org> - 2.0.1-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild * Sat Dec 25 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.0.1-3 - Patch for libcint 5.1.x compatibility. * Wed Dec 08 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.0.1-2 - Build against xcfun. * Fri Nov 26 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.0.1-1 - Update to 2.0.1. * Fri Jul 23 2021 Fedora Release Engineering <releng@fedoraproject.org> - 1.7.6-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild * Tue Jul 13 2021 Björn Esser <besser82@fedoraproject.org> - 1.7.6-3 - Properly set BLA_VENDOR to FlexiBLAS for cmake >= 3.19 * Fri Jun 04 2021 Python Maint <python-maint@redhat.com> - 1.7.6-2 - Rebuilt for Python 3.10 * Mon Mar 29 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 1.7.6-1 - Update to 1.7.6. * Wed Jan 27 2021 Fedora Release Engineering <releng@fedoraproject.org> - 1.7.5-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild |