Information for build python-pyscf-1.7.3-1.fc31
| ID | 1522897 | |||||||||||||||||||||||||||||||||||||||
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| Package Name | python-pyscf | |||||||||||||||||||||||||||||||||||||||
| Version | 1.7.3 | |||||||||||||||||||||||||||||||||||||||
| Release | 1.fc31 | |||||||||||||||||||||||||||||||||||||||
| Epoch | ||||||||||||||||||||||||||||||||||||||||
| Source | git+https://src.fedoraproject.org/rpms/python-pyscf.git#8e0b8acc229b6e3f015e9d961cfba0ec9ad6af32 | |||||||||||||||||||||||||||||||||||||||
| 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 | fedora_koji_archive04 | |||||||||||||||||||||||||||||||||||||||
| Started | Thu, 11 Jun 2020 08:25:05 UTC | |||||||||||||||||||||||||||||||||||||||
| Completed | Thu, 11 Jun 2020 08:29:48 UTC | |||||||||||||||||||||||||||||||||||||||
| Task | build (f31-candidate, /rpms/python-pyscf.git:8e0b8acc229b6e3f015e9d961cfba0ec9ad6af32) | |||||||||||||||||||||||||||||||||||||||
| Extra | {'source': {'original_url': 'git+https://src.fedoraproject.org/rpms/python-pyscf.git#8e0b8acc229b6e3f015e9d961cfba0ec9ad6af32'}} | |||||||||||||||||||||||||||||||||||||||
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| Changelog | * Thu Jun 11 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 1.7.3-1 - Update to 1.7.3. * Tue May 26 2020 Miro Hrončok <mhroncok@redhat.com> - 1.7.2-2 - Rebuilt for Python 3.9 * Thu May 14 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 1.7.2-1 - Update to 1.7.2. * Mon Apr 20 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 1.7.1-2 - Patch for libxc 5. * 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. |
