add test for dihedral style
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@ -1,19 +1,3 @@
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/*
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- there are 7 basic functions
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- delete_file
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- cleanup_lammps
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- init_lammps
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- run_lammps
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- restart_lammps
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- data_lammps
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- generate_yaml_file
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- move delete_file amd cleanup_lammps to a single file
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- I don't understand utility lambda, but they are being reused multiple times
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- add as many comments as possible, to show my understanding and document the code
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- code for matching forces, energy and stress are repeated 3 times
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- run_lammps looks to be same across all tests - it isn't, there's subtle difference
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*/
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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@ -312,12 +296,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
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}
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writer.emit_block("improper_coeff", block);
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// equilibrium improper
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// block = fmt::format("{}", lmp->atom->nimpropertypes);
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// for (int i = 0; i < lmp->atom->nimpropertypes; ++i)
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// block += fmt::format(" {}", lmp->force->improper->equilibrium_improper(i + 1));
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// writer.emit("equilibrium", block);
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// extract
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block.clear();
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for (auto data : config.extract)
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