Merge requests · octopus-code / octopus

Merge trains

Refactor: Make routines type-bound to `calc_mode_par_t`

!2559 · created Aug 08, 2024 by Alex Buccheri 15.0
Refactoring in Changelog
- Merged
- 9
- Approved
updated Oct 11, 2024
Refactor the lanczos method for the exponential

!2558 · created Aug 07, 2024 by Sebastian Ohlmann 15.0
Refactoring in Changelog
- Merged
- 93
- Approved
updated Oct 14, 2024
Refactor: Simplify initialisation of calc_mode_par_t instance, and document all methods

!2557 · created Aug 06, 2024 by Alex Buccheri 15.0
Refactoring in Changelog
- Merged
- 9
- Approved
updated Oct 14, 2024
Enable Lanczos exponential for Maxwell 2 of 2 checklist items completed

!2556 · created Aug 06, 2024 by Sebastian Ohlmann 15.0
Feature in Changelog
- Merged
- 6
- Approved
updated Oct 08, 2024
Guard against division by zero in accel_end 0 of 2 checklist items completed

!2555 · created Aug 05, 2024 by Henri Menke 15.0
GPU in Changelog
- Merged
- Approved
updated Oct 11, 2024
Refactor the FIRE algorithm 1 of 2 checklist items completed

!2554 · created Aug 02, 2024 by Nicolas Tancogne-Dejean 15.0
Bugfix in Changelog
- Merged
- 18
- Approved
updated Oct 09, 2024
Moving ions in the multisystem 0 of 2 checklist items completed

!2553 · created Aug 01, 2024 by Henri Menke 15.0
Multisystem Refactoring in Changelog
- Merged
- 28
- Approved
updated Oct 14, 2024
Lattice parameters in optimization.log and bugfixes 1 of 2 checklist items completed

!2552 · created Aug 01, 2024 by Nicolas Tancogne-Dejean 15.0
Bugfix Feature in Changelog
- Merged
- 9
- Approved
updated Oct 08, 2024
Draft: The cube stencil was wrong for non-orthogonal cells. 1 of 2 checklist items completed

!2551 · created Jul 31, 2024 by Nicolas Tancogne-Dejean 15.0
Bugfix
- Closed
- 7
- Approved
updated Sep 25, 2024
Fix an error found by fsanitizer. 1 of 2 checklist items completed

!2550 · created Jul 31, 2024 by Nicolas Tancogne-Dejean 15.0
Bugfix in Changelog
- Merged
- 1
- Approved
updated Oct 09, 2024
Bugfix for the star-general stencil. 1 of 2 checklist items completed

!2549 · created Jul 29, 2024 by Nicolas Tancogne-Dejean 15.0
Bugfix in Changelog
- Merged
- 16
- Approved
updated Oct 09, 2024
Update tolerances for linear_response/02-h2 _pol_lr and periodic_systems/18-TiO2

!2548 · created Jul 29, 2024 by Martin Lang 15.0
Testsuite in Changelog
- Merged
- Approved
updated Oct 09, 2024
Draft: Resolve "Initial sampling for multitrajectory DFT" 0 of 2 checklist items completed

!2547 · created Jul 29, 2024 by Martin Lueders 16.0 new_ensemble_framework
Multisystem Multitrajectory DFT
- 0 of 1 Approvals
updated Nov 14, 2024
Introducing a new tutorial on Born-Oppenheimer MD. 1 of 2 checklist items completed

!2546 · created Jul 26, 2024 by Nicolas Tancogne-Dejean 15.0
Tutorials in Changelog
- Merged
- 14
- Approved
updated Oct 09, 2024
Draft: Mitigate random CI failure due to flaky tests 0 of 6 checklist items completed

!2545 · created Jul 26, 2024 by Martin Lang refactor-ci
CI
- 1
- 0 of 1 Approvals
updated Aug 07, 2024
Update tolerance for real_time/11-tdmagnetic

!2544 · created Jul 26, 2024 by Martin Lang 15.0
Testsuite in Changelog
- Merged
- Approved
updated Oct 09, 2024
Initial implementation of the real-time lattice dynamics 1 of 2 checklist items completed

!2543 · created Jul 25, 2024 by Nicolas Tancogne-Dejean 16.0
Feature
- 40
- 0 of 1 Approvals
updated Nov 05, 2024
Improving the cell dynamics geometry optimization 0 of 2 checklist items completed

!2542 · created Jul 25, 2024 by Nicolas Tancogne-Dejean 15.0
Core Optimization in Changelog
- Merged
- 15
- Approved
updated Oct 11, 2024
Refactor: Refactor line counting script

!2541 · created Jul 24, 2024 by Alex Buccheri 15.0
CI Refactoring in Changelog
- Merged
- 139
- Approved
updated Oct 11, 2024
Improve oct-dielectric_function 1 of 2 checklist items completed

!2540 · created Jul 24, 2024 by Nicolas Tancogne-Dejean 15.0
Usability in Changelog
- Merged
- 20
- Approved
updated Oct 11, 2024