Class to setup and run and analyze VASP simulations which is a derivative of pyiron.objects.job.generic.GenericJob. The functions in these modules are written in such the function names and attributes are very generic (get_structure(), molecular_dynamics(), version) but the functions are written to handle VASP specific input/output.
- project (pyiron.project.Project instance) – Specifies the project path among other attributes
- job_name (str) – Name of the job
Let’s say you need to run a vasp simulation where you would like to control the input parameters manually. To set up a static dft run with Gaussian smearing and a k-point MP mesh of [6, 6, 6]. You would have to set it up as shown below:
>>> ham = Vasp(job_name="trial_job") >>> ham.input.incar[IBRION] = -1 >>> ham.input.incar[ISMEAR] = 0 >>> ham.input.kpoints.set(size_of_mesh=[6, 6, 6])
However, the according to pyiron’s philosophy, it is recommended to avoid using code specific tags like IBRION, ISMEAR etc. Therefore the recommended way to set this calculation is as follows:
>>> ham = Vasp(job_name="trial_job") >>> ham.calc_static() >>> ham.set_occupancy_smearing(smearing="gaussian") >>> ham.set_kpoints(mesh=[6, 6, 6]) The exact same tags as in the first examples are set automatically.