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: [email protected]
Reporter: [email protected]
QA Contact: [email protected]
CC: [email protected]
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.
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