QMMM on Kohn-Sham level #1100
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QMMM on Kohn-Sham level #1100
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@votca-bot changelog: KS-QMMM for single-particle states |
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junghans
approved these changes
Jan 17, 2024
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## master #1100 +/- ##
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Coverage 7.0% 7.0%
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Files 4 4
Lines 683 683
======================================
Hits 48 48
Misses 635 635 ☔ View full report in Codecov by Sentry. |
bmwiedemann
pushed a commit
to bmwiedemann/openSUSE
that referenced
this pull request
Feb 4, 2024
https://build.opensuse.org/request/show/1143680 by user cjunghans + anag+factory - 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
bmwiedemann
pushed a commit
to bmwiedemann/openSUSE
that referenced
this pull request
Feb 7, 2024
https://build.opensuse.org/request/show/1143680 by user cjunghans + anag+factory - 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
bmwiedemann
pushed a commit
to bmwiedemann/openSUSE
that referenced
this pull request
Feb 7, 2024
https://build.opensuse.org/request/show/1143680 by user cjunghans + anag+factory - 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
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Small change that allows to do QMMM with KS single-particle densities.