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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@ -3,11 +3,11 @@ atom_style full
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read_data data.spce
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pair_style hybrid/overlay python 12.0 coul/long 12.0
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pair_style hybrid/overlay coul/long 12.0 python 12.0
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kspace_style pppm 1.0e-6
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pair_coeff * * coul/long
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pair_coeff * * python potentials.LJCutSPCE OW NULL
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pair_coeff * * python py_pot.LJCutSPCE OW NULL
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pair_modify table 0
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