* c++20 builds working
* get MolStandardize building with clang19
* get FMCS building with clang-19
* set cxx version to c++20
* remove a few more compiler warnings
* bump min boost version, CI cleanup
* boost 1.81 is not available from conda-forge
* remove unused constants
* bump linux version for CI
* remove another unused variable
* fix (hopefully) cartridge CI builds
* simplify cartridge environment
* try postgresql14 in CI
* start the postgresql service
* change the columns used in the pandastools nbtest
* remove missed merge conflict artifact
* get github4823 test to pass with numpy 2.2
* remove a compiler warning/error with g++13
* revert duplicate chunk in release notes
* replace deprecated ifdefs
This one gets rid of USE_BUILTIN_POPCNT and RDK_THREADSAFE_SS
use RDK_OPTIMIZE_POPCNT or RDK_BUILD_THREADSAFE_SSS instead
* get rid of BUILD_COORDGEN_SUPPORT from ROMol.i
* fix a stupid typo
* update release notes
* - fix non-threaded *nix builds that currently fail because
boost flyweight introduces a dependency on pthreads
- make sure that mutexes and futures are only used when
RDK_BUILD_THREADSAFE_SSS is ON
- fix SubstructMatch failing test when RDK_BUILD_THREADSAFE_SSS is OFF
due to misplaced #ifdef's
- rename RDK_TEST_MULTITHREADED to RDK_THREADSAFE_SSS in inchi.cpp
(which is not a test)
* - the limitexternal Linux build is now single-threaded so we make
sure single-threaded builds do not break in the future
(suggestion from Greg)
* reverted unnecessary change to Code/GraphMol/FileParsers/testMultithreadedMolSupplier.cpp
Co-authored-by: Paolo Tosco <paolo.tosco@novartis.com>
* add reference input/output files for yaehmop
* orbital energies, overlap matrix, and hamiltonian on the C++ side
* add the python wrappers for the new functions
* run clang-tidy with readability-braces-around-statements
clang-format the results
clean up all the parts that clang-tidy-8 broke
* fix problem on windows
* stub for YAeHMOP integration
* switch to using catch for the test
* first steps towards calling from rdkit
* switch to using some smart pointers
* runs, but has unpredictable seg faults. Needs valgrinding
* cleanup
* allow hacky linux builds too
* start using unique_ptrs for memory management
* don't find princ axes by default
Support probably isn't compiled in.
* save computed properties
* additional cleanup
* start working on a smarter way to get the code
* start making the cmake externalproject support work
* seems to work
* does not work yet
* this actually seems to build and work on linux
* theoretically more robust
* handle the parameter file
* first wrapper
* try to get mac builds working too
* initial pass at including reduced charge and overlap population matrices
* update docs
* backup commit
* switch to using cmake to handle the C++ spec
* switch to using a results object for the eHT calculations
* support fermi and total E
