convert-to-json.py

#!/usr/bin/env python
import json
import os
import sys
from compute.phononweb.qephonon_qetools import QePhononQetools

try:
    folder_name = sys.argv[1]
    # system_name = sys.argv[2]
except IndexError:
    print(
        "Pass as argument the folder in which the QE files reside (they must be called scf.in, scf.out, matdyn.modes)."
    )
    sys.exit(1)

system_name = os.path.basename(os.path.realpath(folder_name))

with open(os.path.join(folder_name, "scf.in")) as fhandle:
    scf_input = fhandle.read()
with open(os.path.join(folder_name, "scf.out")) as fhandle:
    scf_output = fhandle.read()
with open(os.path.join(folder_name, "matdyn.modes")) as fhandle:
    matdyn_modes = fhandle.read()

# pretty_name_dict only contains the names which should be rewritten with HTML (subscripts and other effects)
pretty_name_dict = {
    "PbI2": "PbI<sub>2</sub>",
    "MoS2": "MoS<sub>2</sub>",
    "AgNO2": "AgNO<sub>2</sub>",
    "BaTiO_3": "BaTiO<sub>3</sub>",
}

highsym_qpts_default = [[0, "Γ"], [20, "M"], [40, "K"], [60, "Γ"]]
highsym_qpts_dict = {
    system: [
        [0, "Γ"],
        [20, "X"],
        [40, "U|K"],
        [70, "Γ"],
        [90, "L"],
        [110, "W"],
        [130, "X"],
    ]
    for system in ["GaAs", "diamond", "Aluminum"]
}

highsym_qpts_dict["BaTiO_3"] = (
    [[0, "X"], [20, "Γ"], [40, "M"], [60, "Γ"], [100, "R"]],
)

# supercell.
starting_reps_default = (5, 5, 1)  # for the 2D systems we use this default
starting_reps_dict = {
    system: (3, 3, 3) for system in ["BaTiO_3", "GaAs", "diamond", "Aluminum"]
}

print(system_name)
phonons = QePhononQetools(
    scf_input=scf_input,
    scf_output=scf_output,
    matdyn_modes=matdyn_modes,
    highsym_qpts=highsym_qpts_dict.get(system_name, highsym_qpts_default),
    starting_reps=starting_reps_dict.get(system_name, starting_reps_default),
    reorder=True,
    name=pretty_name_dict.get(system_name, system_name),
)

print(phonons)

with open("{}.json".format(system_name), "w") as fhandle:
    data = phonons.get_dict()
    # Remove alat if defined (so there is no message about Quantum ESPRESSO when the JSON file is loaded)
    try:
        data.pop("alat")
    except KeyError:
        pass

    json.dump(data, fhandle)