Request 1143680 (accepted)

This request supersedes: request 1143150 (Show diff)

Overview

Request 1143680 accepted

- Drop python3-espressomd testing dependency, revert once
gh#espressomd/espresso#4856 is fixed.
- Dropped 1093.patch, merged upstream
- fix links in README and doc ([gh#votca/votca#1091])
- fix python shebang to python3 ([gh#votca/votca#1093])
- Clean-up CI ([gh#votca/votca#1092], [gh#votca/votca#1095])
- remove reference to old webpage ([gh#votca/votca#1094])
- fix doc generation without pyxtp ([gh#votca/votca#1097])
- Do not run gmx tests without libgromacs ([gh#votca/votca#1099])
- KS-QMMM for single-particle states ([gh#votca/votca#1100])
- Spin-orbitals from ORCA in QMMM ([gh#votca/votca#1101])
- better unit test for DFT embedding ([gh#votca/votca#1102])
- Update to 2024

Created by cjunghans 3 months ago
In state accepted
Supersedes 1143150

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Comments for request 1143680 0
Comments for request 1143150 1

Christoph Junghans (cjunghans) - 4 months ago

author source maintainer

This is a bug in the gromacs package discover in the testing: [ 891s] :-) GROMACS - gmx grompp, 2023-openSUSE (-: [ 891s] [ 891s] Executable: /usr/bin/gmx [ 891s] [ 891s] ------------------------------------------------------- [ 891s] Program: gmx grompp, version 2023-openSUSE [ 891s] [ 891s] Standard library runtime error (possible bug): [ 891s] (exception type: NSt10filesystem7__cxx1116filesystem_errorE)

Fix for gromacs incoming.