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2afeb3b086
* passes all tests, but is still not 100 percent there * generalize _centerInVolume for possible future use * better testing of tetrahedral centers update tests * only test ring atoms * handle 4-coordinate n too * add a volume check; not all tests pass * turn off debug printing * rearrange the order of tests. if this is not done, we get a seg fault when the github55 test runs. the whole thing needs to be run under valgrind to track this down * clear up a memory leak * a bit more documentation add a constant for one of the threshold values * get more permissive on the energy tests. Only do the extra tetrahedral tests for atoms in at least two rings. * add a DEBUG_EMBEDDING option to make tracking down failures easier * enable better debugging when the flag is set * remove a FIX * remove some debug printing from the tests