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Pull requests: tblite/tblite

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Pull requests list

Move density build to solver object
#262 opened May 2, 2025 by pitsteinbach Loading…
9
Use npz format to store post-processing results
#256 opened Apr 24, 2025 by awvwgk Loading… v0.5.0
2
Release 0.5.0
#253 opened Apr 22, 2025 by awvwgk Loading… v0.5.0
3
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
#240 opened Mar 25, 2025 by pitsteinbach • Draft
3 tasks
v0.5.0
2
Move coordination number and common data to mctc-lib and add DFT-D4S
#237 opened Mar 17, 2025 by thfroitzheim Loading…
20
Implementation of the ddX continuum solvation library
#235 opened Mar 12, 2025 by robin-dahl Loading…
50
Add support for pyberny optimizer python Related to the Python API or integration with Python
#162 opened Feb 11, 2024 by awvwgk Loading…
1
Enable ILP64 support
#65 opened Jun 15, 2022 by dmejiar Loading…
1
ProTip! Updated in the last three days: updated:>2025-05-17.
0