a bunch refactoring changes in the python pair style and the examples
67962b15fc07
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Authored by Axel Kohlmeyer <akohlmey@gmail.com> on May 18 2017, 02:55.

Description

a bunch refactoring changes in the python pair style and the examples

make all python potential classes derived from LAMMPSPairPotential which contains shared functionality. We currently don't check for supported atom types. may want to add that again later.
keep track of skipped atom types in the C++ code.
add test against units setting. must set self.units='...' in constructor
make compute_force method consistent with Pair::single() in LAMMPS and return force/r instead of force.
rename potentials.py to py_pot.py
update test runs. some small tweaks.

Committed

Axel Kohlmeyer <akohlmey@gmail.com>

May 18 2017, 02:55

Pushed

junge

Oct 19 2017, 09:53

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				Path
	M			examples/python/in.pair_python_coulomb
	M			examples/python/in.pair_python_hybrid
	M			examples/python/in.pair_python_melt
	M			examples/python/in.pair_python_spce
	M			examples/python/in.pair_python_table
	V			examples/python/{log.4May17.pair_python_coulomb.4 → log.4May17.pair_python_coulomb.g++.4}
	P			examples/python/log.4May17.pair_python_coulomb.g++.1 Copied from examples/python/log.4May17.pair_python_coulomb.1
	V			examples/python/{log.4May17.pair_python_coulomb.g++.4 ← log.4May17.pair_python_coulomb.4}
	M			examples/python/log.4May17.pair_python_hybrid.g++.1
	M			examples/python/log.4May17.pair_python_hybrid.g++.4
	M			examples/python/log.4May17.pair_python_melt.g++.1
	M			examples/python/log.4May17.pair_python_melt.g++.4
	M			examples/python/log.4May17.pair_python_spce.g++.1
	M			examples/python/log.4May17.pair_python_spce.g++.4
	M			examples/python/log.4May17.pair_python_table.g++.1
	M			examples/python/log.4May17.pair_python_table.g++.4
	M			examples/python/py_pot.py
	M			src/PYTHON/pair_python.cpp
	M			src/PYTHON/pair_python.h