https://bugzilla.redhat.com/show_bug.cgi?id=2308329 Bug ID: 2308329 Summary: Review Request: optking - a Python version of the PSI4 geometry optimization program by R.A. King Product: Fedora Version: rawhide Hardware: All OS: Linux Status: NEW Component: Package Review Severity: medium Priority: medium Assignee: nobody@xxxxxxxxxxxxxxxxx Reporter: susi.lehtola@xxxxxx QA Contact: extras-qa@xxxxxxxxxxxxxxxxx CC: package-review@xxxxxxxxxxxxxxxxxxxxxxx Target Milestone: --- Classification: Fedora Spec URL: https://jussilehtola.fedorapeople.org/python-optking.spec SRPM URL: https://jussilehtola.fedorapeople.org/python-optking-0.3.0-1.fc40.src.rpm Fedora Account System Username: jussilehtola Description: optking (also known as pyoptking) is a rewrite of the c++ optking module in psi4. This rewrite was undertaken to enable future development and for use with recent interoperability efforts (e.g. MolSSI QCArchive and QCDB). optking is focused on optimization of molecular geometries: finding minima, transition states, and reaction paths. Current work is focused especially on expanding the reaction path methods. Contributions are welcome! Please fork this repository and open a PR!optking (also known as pyoptking) is a rewrite of the c++ optking module in psi4. This rewrite was undertaken to enable future development and for use with recent interoperability efforts (e.g. MolSSI QCArchive and QCDB). optking is focused on optimization of molecular geometries: finding minima, transition states, and reaction paths. Current work is focused especially on expanding the reaction path methods. This package is needed to update Psi4 to a newer version. -- You are receiving this mail because: You are always notified about changes to this product and component You are on the CC list for the bug. https://bugzilla.redhat.com/show_bug.cgi?id=2308329 Report this comment as SPAM: https://bugzilla.redhat.com/enter_bug.cgi?product=Bugzilla&format=report-spam&short_desc=Report%20of%20Bug%202308329%23c0 -- _______________________________________________ package-review mailing list -- package-review@xxxxxxxxxxxxxxxxxxxxxxx To unsubscribe send an email to package-review-leave@xxxxxxxxxxxxxxxxxxxxxxx Fedora Code of Conduct: https://docs.fedoraproject.org/en-US/project/code-of-conduct/ List Guidelines: https://fedoraproject.org/wiki/Mailing_list_guidelines List Archives: https://lists.fedoraproject.org/archives/list/package-review@xxxxxxxxxxxxxxxxxxxxxxx Do not reply to spam, report it: https://pagure.io/fedora-infrastructure/new_issue
