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Pull requests: dftbplus/dftbplus

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Pull requests list

Move counting routines to own module refactoring
#1883 opened Jul 13, 2026 by bhourahine Member • Draft 26.1
Use pxgemm from ELPA for density matrix creation
#1879 opened Jul 6, 2026 by terminationshock Contributor • Draft
2
Use Hermitian rank-k update for distributed complex density matrix
#1874 opened Jul 1, 2026 by RizzoHou Contributor Loading…
4
Tamm-Dancoff Approximation in TD-DFTB
#1873 opened Jul 1, 2026 by gonzalodm Contributor • Draft
2 tasks done
Remove mm in API path API Relates to the API enhancement refactoring
#1867 opened Jun 27, 2026 by bhourahine Member Loading… 26.1
Langevin thermostat enhancement
#1846 opened May 10, 2026 by bhourahine Member Loading… 26.1
6
Automatically download test data via CMake FetchContent
#1831 opened Apr 8, 2026 by elv3rs Contributor Loading…
Fix for ext charge chunk parallelism bug
#1803 opened Feb 25, 2026 by bhourahine Member • Draft 26.2
Concurrent blacs enhancement
#1800 opened Feb 10, 2026 by bhourahine Member • Draft
1 of 3 tasks
26.1
Change test driver from autotest2 to testecute
#1797 opened Feb 4, 2026 by aradi Member • Draft
3 tasks
26.2
Modernize tagreader
#1796 opened Jan 28, 2026 by aradi Member • Draft 26.2
Spin orbit coupling for hybrids enhancement
#1776 opened Dec 17, 2025 by bhourahine Member • Draft
2 of 4 tasks
26.2
Option to remove CM rotation enhancement
#1770 opened Dec 14, 2025 by bhourahine Member • Draft 26.2
Upgrade tblite to version 0.5.0 library: tblite Related to tblite external dependency (xTB Hamiltonian)
#1764 opened Dec 4, 2025 by aradi Member Loading… 26.1
2
Rewrite waveplot kernel stale
#1729 opened Sep 23, 2025 by elv3rs Contributor Loading… 26.1
5
Automatic differentiation enhancement work in progress
#1727 opened Sep 9, 2025 by bhourahine Member • Draft
Transport old dispersion aux type
#1707 opened Jun 12, 2025 by bhourahine Member • Draft 26.2
Error propagation
#1694 opened May 25, 2025 by aradi Member Loading…
1 task
26.2
12
Start of results tagging for linresp
#1655 opened Mar 18, 2025 by bhourahine Member • Draft 26.2
1
FOD plotting enhancement
#1634 opened Feb 14, 2025 by bhourahine Member Loading…
Transition dipole moments from DeltaDFTB
#1605 opened Jan 9, 2025 by timkowalczyk Loading… 26.2
11
Dielectric function evaluation
#1572 opened Nov 25, 2024 by bhourahine Member • Draft
8 of 10 tasks
1
TDA Linear Response
#1550 opened Oct 14, 2024 by gonzalodm Contributor • Draft
2 tasks
26.1
@charlymedrano7 @gonzalodm
MPI implementation for REKS/SSR calculations enhancement MPI Relates to distributed parallel
#1472 opened May 25, 2024 by inseonglee Collaborator Loading… 26.1
9
Draft for plugin loading mechanism API Relates to the API enhancement
#1449 opened Apr 29, 2024 by terminationshock Contributor • Draft 26.1
@aradi
6
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