add test for dihedral style

This commit is contained in:
abhishandy
2020-08-14 23:21:30 -04:00
parent a65c672afc
commit 051ab1f5c2
5 changed files with 791 additions and 33 deletions

View File

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