Notes: HEATOM is not supported in mosdef-GOMC writers, it always writes ATOM in pdb files

Should we put all these test files in the utils/files (https://github.com/GOMC-WSU/MoSDeF-dihedral-fit/tree/main/mosdef_dihedral_fit/utils/files), where all the other ones are?

Maybe I don’t understand the reason.

Should we put all these test files in the utils/files (https://github.com/GOMC-WSU/MoSDeF-dihedral-fit/tree/main/mosdef_dihedral_fit/utils/files), where all the other ones are?

In terms of packaging, typically you want files that are solely there for test validation to exist in the /tests module. /utils/files would be something more like file templates or something that is actually used during the course of operating the package.

Looks like macos and ubuntu tests are giving different outputs for the fifth element of the dihedral angle (macos=+180.0, ubuntu=-180.0). Probably something with the get_matching_dihedral_info_and_opls_fitting_data

Looks like maybe a bug in this line:

  if dihedral_angle_degrees == 180:
      dihedral_angle_degrees == -180

Should be?

  if dihedral_angle_degrees == 180:
      dihedral_angle_degrees = -180

Regardless, I'm guessing the difference is coming from a dot or cross product direction.

Looks like macos and ubuntu tests are giving different outputs for the fifth element of the dihedral angle (macos=+180.0, ubuntu=-180.0). Probably something with the get_matching_dihedral_info_and_opls_fitting_data

Looks like maybe a bug in this line:

  if dihedral_angle_degrees == 180:
      dihedral_angle_degrees == -180

Should be?

  if dihedral_angle_degrees == 180:
      dihedral_angle_degrees = -180

Regardless, I'm guessing the difference is coming from a dot or cross product direction.

Yeah, I agree, you are likely correct here

ATOM is currently the only output for mosdef-GOMC pdb files.

That is fine, I think we can support HETATM since that's what you get from MoSDeF pdb writers and as far as I can tell the data can get parsed the same way.