Hydrolysis families and tests #770
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ARC reaction families are families for which only a template/recipe is given without kinetic data. They can be used by ARC to atom-map a reaction and search for a transition state just like RMG families. They have the same format as the `group.py` file in RMG reaction families, only here the files are named by the family label. ARC families should be located under ARC/data/families/ to be discovered by ARC. Also added ARC_FAMILIES_PATH to settings
f family f family f! family f! family f! family init
f fam test f! fam tst f! fam test
It is obsolete now
Currently the rmgdb module is only used by processor which will be dealt with in a different PR
It is no longer an object, no need to call family.label No need to call determine_family() since family is now a property of reaction
to test_add_atoms_using_internal_coords()
in add_atom_to_xyz_using_internal_coords function
# Conflicts: # arc/species/converter.py
test_add_atoms_to_xyz_using_internal_coords()
LeenFahoum
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Moved the check for all reaction families in a given reaction, along with determining whether both ester and ether hydrolysis families are present, into a separate function.
merging and restructuring functions
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new hydrolysis families and tests