Commit Graph

2 Commits

Author SHA1 Message Date
Greg Landrum
7e6600f3be Fixes #2516 (#2519)
* RDStreams now installed properly

* skip Wrap directories if RDK_BUILD_PYTHON_WRAPPERS is not set

Fixes #2516
2019-06-28 09:57:00 -04:00
Greg Landrum
0eb983a09d WIP: optional integration with YAeHMOP (#2335)
* 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
2019-03-24 08:07:50 +01:00