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Pull requests: tblite/tblite

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Pull requests list

Second version of the CEH model
#183 opened May 24, 2024 by thfroitzheim Loading…
1
Memory Leak behavior of tblite when using MKL as LAPACK and BLAS backend bug Something isn't working python Related to the Python API or integration with Python
#173 opened Mar 25, 2024 by pitsteinbach Loading…
6
Python-interface: Loading spin-polarized quantities
#170 opened Feb 27, 2024 by pro7onmatrix Loading…
13
Add support for pyberny optimizer python Related to the Python API or integration with Python
#162 opened Feb 11, 2024 by awvwgk Loading…
1
Updated spGFN2 spin constants
#155 opened Jan 26, 2024 by benbaed Loading…
1
Full ALPB/GBSA with empirical parameters enhancement New feature or request
#142 opened Dec 5, 2023 by haneug • Draft
1 of 4 tasks
1
@haneug
4
Release version 0.4.0
#122 opened Jul 26, 2023 by awvwgk Loading… v0.4.0
6
Enable ILP64 support
#65 opened Jun 15, 2022 by dmejiar Loading…
1
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