David Cosgrove dfdddb3fc9 Add extra info about return value. (#8860)

2025-10-10 14:58:20 +02:00

..

test_data

Fix grad scaling (#8791)

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

Wrap

Add extra info about return value. (#8860)

2025-10-10 14:58:20 +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

ScsrHbondMrvError (#8646)

2025-09-29 17:30:50 +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

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00