[DFTB-Plus-User] Announcing a simulation environment that works with DFTB+

[Paul Saxe]

An initial version of SEAMM — a Simulation Environment for Atomistic and Molecular Modeling — is available.

What is SEAMM? It is an open-source environment for atomistic and molecular simulations that emphasizes ease-of-use, productivity, and reproducibility. Our goal is to help you do your work more quickly and easily, and make it easier for you to use other useful tools and codes that you may not currently be using because they are hard to learn. SEAMM provides a graphical user interface (GUI) based on flowcharts for specifying the workflow. The results of jobs are stored in a datastore, so you have a historical record of your work. The results — inputs and outputs of the codes, graphs of band structure and DOS and of dynamics trajectories, orbitals and charge densities, etc. — can be viewed and explored a web browser. 

Currently SEAMM has interfaces to:
DFTB+ for energy calculations and optimizations, plus orbitals, band structure and DOS. Not yet dynamics.
MOPAC
LAMMPS — mainly using the EAM type of potentials, not valence forcefields
Psi4
SEAMM is a large, complex system that is under development so the interfaces to the codes above are not complete, but only access some of their functionality. However, SEAMM can help you already, particularly if you are doing many similar calculations. For example, screening sets of compounds or creating datasets for machine learning, QSAR, etc. Or if you are just getting started with DFTB+ and find it difficult.

The documentation for SEAMM is at https://molssi-seamm.github.io/index.html <https://molssi-seamm.github.io/index.html>, including instructions for installing SEAMM. Specific tutorials for DFTB+ mirroring the recipes for DFTB+ <https://dftbplus-recipes.readthedocs.io/en/latest/> are at https://molssi-seamm.github.io/dftbplus_step/user/index.html <https://molssi-seamm.github.io/dftbplus_step/user/index.html> There is a public read-only datastore at http://137.184.43.219:5000 <http://137.184.43.219:5000/> where you can browse example calculations including the tutorials to get a better idea of what SEAMM can do.

If you use SEAMM, please let us know what works and what doesn’t, and also suggest what is missing and what would make it more useful to you. There is a forum at https://matsci.org/c/seamm/61 <https://matsci.org/c/seamm/61>. You can also enter issues in GitHub at the MolSSI SEAMM organization (https://github.com/molssi-seamm <https://github.com/molssi-seamm>). Or you can email us at seamm at molssi.org <mailto:seamm at molssi.org> if you prefer.

Thanks in advance for any comments and help, and please enjoy

Paul
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Paul Saxe
Lead Software Scientist
The Molecular Sciences Software Institute (MolSSI <http://molssi.org/>)@ Virginia Tech <http://vt.edu/>
1880 Pratt Drive, Suite 1100
Blacksburg, VA 24060
work: +1.540.231.0761
  cell: +1.505.603.8182
LinkedIn <https://www.linkedin.com/in/paul-saxe/> ResearchGate <https://www.researchgate.net/profile/Paul_Saxe>
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