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

..

MMFF

When building RDKit on Windows Server 2022 (the windows-latest GitHub runner) (#8763)

2025-09-12 17:24:15 +02:00

UFF

Fixes Github #7901 (#8264)

2025-02-13 12:46:56 +01:00

Wrap

Fix some more mem errors in 2024.09.1 (#7899)

2024-10-10 16:08:50 +02:00

AngleConstraint.cpp

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

AngleConstraint.h

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

AngleConstraints.cpp

New contribs for DG (#7711)

2024-08-21 06:06:58 +02:00

AngleConstraints.h

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

catch_tests.cpp

New contribs for DG (#7711)

2024-08-21 06:06:58 +02:00

CMakeLists.txt

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

Contrib.h

Run clang-format against header files (#4143)

2021-06-08 07:57:51 +02:00

DistanceConstraint.cpp

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

DistanceConstraint.h

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

DistanceConstraints.cpp

New contribs for DG (#7711)

2024-08-21 06:06:58 +02:00

DistanceConstraints.h

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

ForceField.cpp

Fix grad scaling (#8791)

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

ForceField.h

Optimizations of the DistanceGeometry forcefield (#7600)

2024-07-15 14:14:39 -04:00

PositionConstraint.cpp

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

PositionConstraint.h

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

TorsionConstraint.cpp

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

TorsionConstraint.h

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00