David Cosgrove 29a166dff6 Add option for RASCAL to restrict atom matching to atoms of same degree (#7344) ...

* Add exactConnectionsMatch option.

* Better python test.

* Better C++ test.

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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>

2024-04-11 16:20:38 +02:00

..

data

RASCAL MCES (#6568)

2023-08-27 13:51:49 +02:00

Wrap

Add option for RASCAL to restrict atom matching to atoms of same degree (#7344)

2024-04-11 16:20:38 +02:00

CMakeLists.txt

RASCAL MCES (#6568)

2023-08-27 13:51:49 +02:00

lap_a_la_scipy.cpp

Fail CI builds on compiler warnings + some fixes (#6675)

2023-09-02 04:38:45 +02:00

mces_catch.cpp

Add option for RASCAL to restrict atom matching to atoms of same degree (#7344)

2024-04-11 16:20:38 +02:00

mces_cluster_catch.cpp

switch to catch2 v3 (#6898)

2023-11-15 06:45:42 +01:00

PartitionSet.cpp

RASCAL MCES (#6568)

2023-08-27 13:51:49 +02:00

PartitionSet.h

RASCAL MCES (#6568)

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RascalButinaCluster.cpp

RASCAL MCES (#6568)

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RascalCluster.cpp

RASCAL MCES (#6568)

2023-08-27 13:51:49 +02:00

RascalClusterOptions.h

RASCAL MCES (#6568)

2023-08-27 13:51:49 +02:00

RascalDetails.h

Fail CI builds on compiler warnings + some fixes (#6675)

2023-09-02 04:38:45 +02:00

RascalMCES.cpp

Add option for RASCAL to restrict atom matching to atoms of same degree (#7344)

2024-04-11 16:20:38 +02:00

RascalMCES.h

RASCAL MCES (#6568)

2023-08-27 13:51:49 +02:00

RascalOptions.h

Add option for RASCAL to restrict atom matching to atoms of same degree (#7344)

2024-04-11 16:20:38 +02:00

RascalResult.cpp

Add option for RASCAL to restrict atom matching to atoms of same degree (#7344)

2024-04-11 16:20:38 +02:00

RascalResult.h

Add option for RASCAL to restrict atom matching to atoms of same degree (#7344)

2024-04-11 16:20:38 +02:00