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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@ -12,12 +12,12 @@ 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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# generate tabulated potential from python variant
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pair_write 1 1 10000 rsq 0.01 2.5 lj_1_1.table LJ
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pair_write 1 1 2000 rsq 0.01 2.5 lj_1_1.table LJ
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pair_style table linear 10000
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pair_style table linear 2000
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pair_coeff 1 1 lj_1_1.table LJ
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neighbor 0.3 bin
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