| Name : python3-optking
| |
| Version : 0.3.0
| Vendor : Fedora Project
|
| Release : 3.fc41
| Date : 2024-09-02 21:45:22
|
| Group : Unspecified
| Source RPM : python-optking-0.3.0-3.fc41.src.rpm
|
| Size : 1.48 MB
| |
| Packager : Fedora Project
| |
| Summary : A Python version of the PSI4 geometry optimization program by R.A. King
|
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.
|
RPM found in directory: /vol/rzm3/linux-fedora-buffet/fedora-secondary/updates/testing/41/Everything/s390x/Packages/p |
