Spec URL: https://jussilehtola.fedorapeople.org/python-pyscf.spec SRPM URL: https://jussilehtola.fedorapeople.org/python-pyscf-1.7.0-1.fc31.src.rpm Fedora Account System Username: jussilehtola 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.
- Please remove shebangs in prep for all *.py files: python3-pyscf.x86_64: E: non-executable-script /usr/lib64/python3.8/site-packages/pyscf/ao2mo/__init__.py 644 /usr/bin/env python python3-pyscf.x86_64: E: non-executable-script /usr/lib64/python3.8/site-packages/pyscf/ao2mo/_ao2mo.py 644 /usr/bin/env python python3-pyscf.x86_64: E: non-executable-script /usr/lib64/python3.8/site-packages/pyscf/ao2mo/addons.py 644 /usr/bin/env python python3-pyscf.x86_64: E: non-executable-script /usr/lib64/python3.8/site-packages/pyscf/ao2mo/incore.py 644 /usr/bin/env python python3-pyscf.x86_64: E: non-executable-script /usr/lib64/python3.8/site-packages/pyscf/ao2mo/outcore.py 644 /usr/bin/env python python3-pyscf.x86_64: E: non-executable-script /usr/lib64/python3.8/site-packages/pyscf/ao2mo/r_outcore.py 644 /usr/bin/env python python3-pyscf.x86_64: E: non-executable-script /usr/lib64/python3.8/site-packages/pyscf/ao2mo/semi_incore.py 644 /usr/bin/env python and so on - Remove rpath: python3-pyscf.x86_64: E: binary-or-shlib-defines-rpath /usr/lib64/python3.8/site-packages/pyscf/lib/libao2mo.so ['$ORIGIN', '$ORIGIN/deps/lib'] python3-pyscf.x86_64: E: binary-or-shlib-defines-rpath /usr/lib64/python3.8/site-packages/pyscf/lib/libcc.so ['$ORIGIN', '$ORIGIN/deps/lib'] python3-pyscf.x86_64: E: binary-or-shlib-defines-rpath /usr/lib64/python3.8/site-packages/pyscf/lib/libcgto.so ['$ORIGIN', '$ORIGIN/deps/lib'] python3-pyscf.x86_64: E: binary-or-shlib-defines-rpath /usr/lib64/python3.8/site-packages/pyscf/lib/libcvhf.so ['$ORIGIN', '$ORIGIN/deps/lib'] python3-pyscf.x86_64: E: binary-or-shlib-defines-rpath /usr/lib64/python3.8/site-packages/pyscf/lib/libdft.so ['$ORIGIN', '$ORIGIN/deps/lib'] python3-pyscf.x86_64: E: binary-or-shlib-defines-rpath /usr/lib64/python3.8/site-packages/pyscf/lib/libfci.so ['$ORIGIN', '$ORIGIN/deps/lib'] python3-pyscf.x86_64: E: binary-or-shlib-defines-rpath /usr/lib64/python3.8/site-packages/pyscf/lib/libhci.so ['$ORIGIN', '$ORIGIN/deps/lib'] python3-pyscf.x86_64: E: binary-or-shlib-defines-rpath /usr/lib64/python3.8/site-packages/pyscf/lib/libicmpspt.so ['$ORIGIN', '$ORIGIN/deps/lib'] python3-pyscf.x86_64: E: binary-or-shlib-defines-rpath /usr/lib64/python3.8/site-packages/pyscf/lib/libmbd.so ['$ORIGIN', '$ORIGIN/deps/lib'] python3-pyscf.x86_64: E: binary-or-shlib-defines-rpath /usr/lib64/python3.8/site-packages/pyscf/lib/libmcscf.so ['$ORIGIN', '$ORIGIN/deps/lib'] python3-pyscf.x86_64: E: binary-or-shlib-defines-rpath /usr/lib64/python3.8/site-packages/pyscf/lib/libnp_helper.so ['$ORIGIN', '$ORIGIN/deps/lib'] python3-pyscf.x86_64: E: binary-or-shlib-defines-rpath /usr/lib64/python3.8/site-packages/pyscf/lib/libpbc.so ['$ORIGIN', '$ORIGIN/deps/lib'] python3-pyscf.x86_64: E: binary-or-shlib-defines-rpath /usr/lib64/python3.8/site-packages/pyscf/lib/libri.so ['$ORIGIN', '$ORIGIN/deps/lib'] python3-pyscf.x86_64: E: binary-or-shlib-defines-rpath /usr/lib64/python3.8/site-packages/pyscf/lib/libsemiempirical.so ['$ORIGIN', '$ORIGIN/deps/lib'] python3-pyscf.x86_64: E: binary-or-shlib-defines-rpath /usr/lib64/python3.8/site-packages/pyscf/lib/libshciscf.so ['$ORIGIN', '$ORIGIN/deps/lib'] python3-pyscf.x86_64: E: binary-or-shlib-defines-rpath /usr/lib64/python3.8/site-packages/pyscf/lib/libxc_itrf.so ['$ORIGIN', '$ORIGIN/deps/lib'] Try setting -DCMAKE_SKIP_BUILD_RPATH=1 for that
Shebangs and rpaths removed. https://jussilehtola.fedorapeople.org/python-pyscf.spec https://jussilehtola.fedorapeople.org/python-pyscf-1.7.0-2.fc31.src.rpm There's still the issue of internal provides and requires. The provides are easy to remove, but I've been unsuccessful in trying to remove the internal requires. The problem is that there are both internal and external requires; the latter should be included but the former should not.
- This should work: # Omit internal libraries from dependency generation. This works %global __provides_exclude_from ^%{python3_sitearch}/pyscf/lib/.*\\.so$ # .. but this doesn't. We still need to pick up the dependencies for libcint, libxc, etc; only filter out the internal deps %global __requires_exclude ^(libao2mo\\.so|libcgto\\.so|libcvhf\\.so|libfci\\.so|libnp_helper\\.so).*$
Thanks, that did the trick. https://jussilehtola.fedorapeople.org/python-pyscf.spec https://jussilehtola.fedorapeople.org/python-pyscf-1.7.0-3.fc31.src.rpm
Package is approved.
Thanks for the review!
(fedscm-admin): The Pagure repository was created at https://src.fedoraproject.org/rpms/python-pyscf
FEDORA-2020-5d3090636b has been submitted as an update to Fedora 30. https://bodhi.fedoraproject.org/updates/FEDORA-2020-5d3090636b
FEDORA-2020-75fcd7c6aa has been submitted as an update to Fedora 31. https://bodhi.fedoraproject.org/updates/FEDORA-2020-75fcd7c6aa
libcint-3.0.19-4.fc30, python-pyscf-1.7.0-4.fc30 has been pushed to the Fedora 30 testing repository. If problems still persist, please make note of it in this bug report. See https://fedoraproject.org/wiki/QA:Updates_Testing for instructions on how to install test updates. You can provide feedback for this update here: https://bodhi.fedoraproject.org/updates/FEDORA-2020-5d3090636b
libcint-3.0.19-4.fc31, python-pyscf-1.7.0-4.fc31 has been pushed to the Fedora 31 testing repository. If problems still persist, please make note of it in this bug report. See https://fedoraproject.org/wiki/QA:Updates_Testing for instructions on how to install test updates. You can provide feedback for this update here: https://bodhi.fedoraproject.org/updates/FEDORA-2020-75fcd7c6aa
libcint-3.0.19-4.fc30, python-pyscf-1.7.0-4.fc30 has been pushed to the Fedora 30 stable repository. If problems still persist, please make note of it in this bug report.
libcint-3.0.19-4.fc31, python-pyscf-1.7.0-4.fc31 has been pushed to the Fedora 31 stable repository. If problems still persist, please make note of it in this bug report.