It would be nice to have molfile support in portage LAMMPS. This is enabled with yes-user-molfile during configuration and adds support for VMD molfile plugins.[1] With this, LAMMPS can dump in any format supported by the VMD visualization package with dump molfile command.[2] It also enable LAMMPS to read formats supported by VMD through read_dump and rerun commands. My current use case is that I need molfile support to use rerun with dcd files. The USER-MOLFILE package only provides the interface to the molfile plugins, using headers that are already bundled with LAMMPS. A path to an actual folder containing the plugins (shared libraries) themselves usually has to be included in the specific LAMMPS commands. Easiest way to obtain the plugins is to emerge the sci-chemistry/vmd package. So maybe make mofile support optional and add sci-chemistry/vmd as RDEPEND, or leave out the dependency altogether and issue a warning after the emerge? [1] http://www.ks.uiuc.edu/Research/vmd/plugins/molfile/ [2] http://lammps.sandia.gov/doc/dump_molfile.html
Enabled in lammps-20170901
