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ECCE overview

How ECCE is organised

Two ways to run ECCE. With an ECCE server (the default on one computer, or a central server for a lab or class): the client saves to and loads from the server, which holds the data server and message broker. On its own (optional): the client keeps its data in a local folder with its own broker, and there is no ECCE server. In both, the client's job agent submits jobs over ssh to a compute machine and follows them.

The client (ecce-client) is the windows you work in, plus a job agent that submits and follows jobs. Normally it works with an ECCE server (ecce-server: a data server and a message broker) that stores projects and results. That is the default: both packages on one computer, started for you. For a lab or class, one central server serves many clients. The client can instead run on its own, keeping its data in a folder on your disk (Edit → Preferences → Data folder; off by default on Linux, the default on macOS and Windows); it still starts a private broker, which needs the mosquitto package, but no ECCE server. Neither server nor client runs calculations: they run on a compute machine, a workstation or an HPC cluster, where the client submits each job over ssh.

General features

  • Build molecular models, or import a structure and work from that.
  • Set up calculations through one interface for NWChem, Gaussian 16, ORCA and MOPAC — built, submitted, monitored and parsed back, each actively tested against the real code. Further codes can be registered without changing ECCE itself.
  • Check the input before it goes out: Verify inspects the generated input file before it is submitted.
  • Choose basis sets graphically, with the code's own built-in sets used where they match.
  • Submit to workstations, clusters and supercomputers, through PBS, LSF, Slurm, Moab, SGE and HTCondor, or by running directly on the machine without a batch system.
  • Watch results arrive while the job is still running — energies, geometry traces and convergence are parsed live, not only at the end.
  • Visualise molecular data in 3-D: molecular orbitals, electron density, electrostatic potential maps, vibrational modes with animation, and geometry optimisation traces.
  • Import output from jobs run outside ECCE, for centres where ECCE cannot submit directly.
  • Run one server for a group, with students or colleagues connecting to it as clients.

Screenshots

Click any image for the full-size version.

The Organizer, with a completed ORCA calculation selected

The Organizer is the front door: projects and calculations on the left, each with a run-state icon, and a summary of the selected one in the middle, with buttons for its editor, builder, basis set tool, launcher and viewer — here a completed ORCA calculation on benzene.

The viewer, showing a molecular orbital of benzene

The viewer: a calculation's orbitals and energies beside the structure they were computed for — benzene, from ORCA.
Benzene's highest occupied molecular orbital The electrostatic potential on benzene's surface A vibrational mode of water, drawn as displacement vectors
Benzene's π HOMO (ORCA) Electrostatic potential on the surface (ORCA) A vibrational mode of water, as displacement vectors (Gaussian 16)

A qualitative MO correlation diagram for water

A qualitative MO correlation diagram — water's orbitals, from Gaussian 16, against the oxygen on one side and the hydrogens' symmetry orbitals on the other, with the non-bonding lone pair picked out. The same diagram is drawn from any of the supported codes. Experimental.