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Pull requests: tblite/tblite

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Pull requests list

Incorrect placement of shell resolved mulliken properties in post processing dictionary
#293 opened Oct 16, 2025 by ioannoid Loading…
1
Compressed restart from Mulliken shell charges and atomic multipoles (C/Python API, spin support, tests)
#291 opened Sep 1, 2025 by MauriceDHanisch Loading…
1
Enable periodic GFN2-xTB
#284 opened Jul 31, 2025 by awvwgk • Draft
1
update tutorial for the geometry optimization documentation Improvements or additions to documentation
#269 opened May 23, 2025 by V-Alizade Loading…
1
Replace OMP reductions by thread-private variables and critical summation
#250 opened Apr 11, 2025 by thfroitzheim Loading…
23
Density Matrix Purification Solvers with optional GPU acceleration enhancement New feature or request
#240 opened Mar 25, 2025 by pitsteinbach • Draft
3 tasks
v0.6.0
11
Move coordination number and common data to mctc-lib and add DFT-D4S
#237 opened Mar 17, 2025 by thfroitzheim Loading… v0.6.0
22
Implementation of the ddX continuum solvation library enhancement New feature or request
#235 opened Mar 12, 2025 by robin-dahl Loading… v0.6.0
52
Enable ILP64 support
#65 opened Jun 15, 2022 by dmejiar Loading…
1
ProTip! Updated in the last three days: updated:>2025-10-20.