4 Commits

Author	SHA1	Message	Date
David Cosgrove	80381c61fd	Rascal atom and bond equivalences (#7612) ... * C++ implementation of equivalent atoms via SMARTS. * Python wrapper. * Tidy. * Check for too many classes. * Better handling of spaces in split. * Pass string by reference. Doh. * Add ignoreBondOrders option.	2024-07-23 06:02:33 +02:00
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. --------- Co-authored-by: David Cosgrove <david@cozchemix.co.uk>	2024-04-11 16:20:38 +02:00
Ric	8176f5c962	Fail CI builds on compiler warnings + some fixes (#6675) ... * enable Werror on Mac and Linux * do not fail on boost multiprecision pessimizing move * fix eigen array_bounds warning * Fix unused arg in Rascal MCS * fix range-loop-construct warning in Rascal MCES * fix sign mismatched comparison * drop unused lambda capture * allow FMCS timeout test more time under Debug (not a warning!) * fix fwd declaration of struct RascalClusterOptions * fix deallocator mismatch * fix two minor leaks * fix a real leak * more minor leaks * fix another real leak, plus some potential ones * fix std::move preventing copy ellision * allow longer run time for debug builds * make maxBondMatchPairs and getLargestFragSize unsigned int * make snake case camel case * update to current master, fix new warnings * update again and more fixes * add #include <optional> * fix char array deallocation * update and fixes in Marvin writer * unsigned int * more copy ellision fixes * more copy ellision fixes, and typos * and some more	2023-09-02 04:38:45 +02:00
David Cosgrove	2dd9c5f3cd	RASCAL MCES (#6568)	2023-08-27 13:51:49 +02:00