README.md

QEInput (Under Construction)

Python Package for automatic generation of Quantum ESPRESSO input files and Slurm scripts.

Install

pip install .

Sample

Generate a job script job.sh to run pw.x calculations of silicon using data on Materials Project.

./samples/generate_jobscript.py

#!/usr/bin/env python
from qeinput.material import Material
from qeinput.inputs import SlurmJob, InputPWSCF, InputPWNSCF, InputPWVCRelax


def main():
    qe_dir = "./"
    job = SlurmJob("PartitionName", 1, 128, 1)

    key = "Your API key of the Materials Project"

    Si = Material(key, "mp-149")
    prefix = Si.formula_pretty
    pseudo_dir = "./pseudo_dir"
    outdir = "./tmp"

    Si_input_scf = InputPWSCF(Si, pseudo_dir, outdir, 60, [8, 8, 8])
    Si_input_nscf = InputPWNSCF(Si, pseudo_dir, outdir, 60,
                                [[0.0, 0.0, 0.0]], 10)
    Si_input_vcrelax = InputPWVCRelax(Si, pseudo_dir, outdir, 60, [8, 8, 8])

    Si_inputs = {"scf": Si_input_scf,
                 "nscf": Si_input_nscf,
                 "vc-relax": Si_input_vcrelax}

    for calc, Si_input in Si_inputs.items():
        infile = prefix + "." + calc + ".in"
        outfile = prefix + "." + calc + ".out"
        Si_input.generate(infile)

        job.add_srun(qe_dir + "pw.x", "", infile, outfile)

    job.generate("job.sh")


if __name__ == "__main__":
    main()

To be implemented

• pw.x (vc-relax)
• ph.x
• matdyn.x
• q2r.x
• epw.x

Disclaimer

I am not responsible for any detriment caused by the use of this package.