Niels Maeder 5b1d04d23e Fix grad scaling (#8791) ...

* fix grad

* adapt tests to pass with fix

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Co-authored-by: Niels Maeder <maedern@ethz.ch>

2025-09-21 18:19:50 +02:00

..

test_data

Fix grad scaling (#8791)

2025-09-21 18:19:50 +02:00

Wrap

Change default ETversion. (#8414)

2025-05-14 07:42:48 +02:00

BoundsMatrixBuilder.cpp

Fixes #8559 (#8560)

2025-06-06 15:30:07 +02:00

BoundsMatrixBuilder.h

a few doxygen comment fixes (#4368)

2021-08-09 04:58:01 +02:00

catch_tests.cpp

Fix grad scaling (#8791)

2025-09-21 18:19:50 +02:00

CMakeLists.txt

add option to symmetrize conjugated terminal groups when RMS pruning conformers (#7270)

2024-03-19 04:38:29 +01:00

Embedder.cpp

Fix ETKDG double bond check from #8518 (#8528)

2025-05-19 14:28:15 +02:00

Embedder.h

Change default ETversion. (#8414)

2025-05-14 07:42:48 +02:00

EmbedderUtils.cpp

Conformer embedding timeout (#8110)

2025-01-13 10:08:25 +01:00

testDgeomHelpers.cpp

Fix grad scaling (#8791)

2025-09-21 18:19:50 +02:00