replaced _infty with std::numeric_limits<double>::max() in hs_wca potential
Merge branch 'master' of https://github.com/pele-python/pele
Merge pull request #22 from kjs73/frozen_hs

add potential for WCA hard sphere with frozen atoms
improvements to harmonic and hs_wca
Merge branch 'master' of https://github.com/pele-python/pele
fix bug in atomic cluster pgorder calculation

During check_match() the rotational alignment should not be
re-optimized.  This was giving false matches, making the point group
order larger than it should be.

pgorder for the LJ6 and LJ75 global minimum are now computed correctly.

I've not yet fully checked that this does not cause any other problems
add some more tests for point group order

test against two database of structures (LJ13 and LJ75) where the
correct values were calculated with OPTIM
Merge pull request #24 from kjs73/frozen_hs

change long to size_t for frozen pots (other changes for consistency)
forgot to add the new testing data files to setup.py
fix my fix of the test data file
Merge branch 'master' of https://github.com/pele-python/pele
fix dumb syntax error in setup.py
move gtest out of cpp_tests/source directory

and clean up CMakeLists.txt a bit
eliminate need for main() in c++ testing

can simply link to gtest_main to make the main for us
improve CMakeLists.txt

generalize to pele library instead of lbfgs library
replace tabs in c++ source with 4 spaces
add required virtual destructors
use shared pointers in simple pairwise potential
add shared pointers to frozen atom potential
use std::make_shared