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Pull requests: grimme-lab/xtb

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Pull requests list

Enable CMake Debug builds
#1184 opened Feb 6, 2025 by foxtran • Draft
Speed-up hot path of GFN2 geometry optimization driver: optimization Related to the geometry optimization driver
#1178 opened Feb 5, 2025 by foxtran Loading… v6.7.2
8
Update model_hessian.f90
#1177 opened Feb 5, 2025 by foxtran Loading…
Fix hessian with fixed atoms
#1175 opened Feb 4, 2025 by foxtran Loading…
1
Fix xtb/docking test
#1173 opened Feb 1, 2025 by foxtran Loading…
1
Accept any length symbols' strings
#1172 opened Feb 1, 2025 by foxtran Loading…
5
Fix L-BFGS memory accesses
#1171 opened Feb 1, 2025 by foxtran Loading…
2
Fix division by zero at geoopt
#1170 opened Feb 1, 2025 by foxtran Loading…
1
6
Fix exit condition in calc_distances
#1168 opened Feb 1, 2025 by foxtran Loading…
1
2
Solvent aliases
#1160 opened Jan 27, 2025 by TyBalduf Loading…
1
Add explanation for translation entropy constants documentation Improvements or additions to documentation
#1077 opened Aug 6, 2024 by TyBalduf Loading…
2
@TyBalduf
8
add json output for tblite enhancement New feature or request
#985 opened Mar 7, 2024 by Albkat Loading…
1
2
Fix metadynamics switchon
#803 opened Apr 12, 2023 by susilehtola Loading…
1
1
Sanitize unit test and increase # significant digits PC gradients
#721 opened Nov 17, 2022 by pultar Loading…
2
Adds output of Hessians to xtb when acting as an external program for Gaussian 16
#363 opened Oct 5, 2020 by clavigne Loading…
9
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