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.
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@ -12,7 +12,7 @@ mass * 1.0
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velocity all create 3.0 87287
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pair_style python 2.5
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pair_coeff * * potentials.LJCutMelt lj
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pair_coeff * * py_pot.LJCutMelt lj
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neighbor 0.3 bin
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neigh_modify every 20 delay 0 check no
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@ -30,7 +30,7 @@ clear
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read_restart melt.restart
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pair_style python 2.5
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pair_coeff * * potentials.LJCutMelt lj
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pair_coeff * * py_pot.LJCutMelt lj
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fix 1 all nve
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@ -45,7 +45,7 @@ atom_style atomic
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read_data melt.data
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pair_style python 2.5
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pair_coeff * * potentials.LJCutMelt lj
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pair_coeff * * py_pot.LJCutMelt lj
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neighbor 0.3 bin
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neigh_modify every 20 delay 0 check no
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