Source code for aiida_crystal17.tests.mock_properties17

#!/usr/bin/env python
"""This is a mock version of runcry17.

It compares an input file to a hash,
and writes an appropriate outputfile to STDOUT

to create a hashkey:

.. code-block:: python

    import hashlib
    input_path = 'path/to/input.d12'
    with open(input_path, "rb") as f:
        hashkey = hashlib.md5(f.read()).hexdigest()
    hashkey

"""
import hashlib
import io
import os
import sys

from aiida_crystal17.tests import read_resource_binary, read_resource_text

# map of input file hashes to output files
hash_map = {
    "c1c5a85d0d799459f2e20fcb25bec0af": {
        "stdout": ("newk", "mgo_sto3g_scf", "main.out"),
        "output": (),
    },
    "a3744c045b5572e93157a16decd1dd24": {
        "stdout": ("doss", "mgo_sto3g_scf", "main.out"),
        "output": [[("doss", "mgo_sto3g_scf", "fort.25"), ("fort.25",)]],
    },
    "15d2b1b787f4b68a8873192186468aa1": {
        "stdout": ("doss", "nio_sto3g_afm", "main.out"),
        "output": [[("doss", "nio_sto3g_afm", "fort.25"), ("fort.25",)]],
    },
    "9b8e9a41b49014c1c91fc9142210c611": {
        "stdout": ("ech3", "mgo_sto3g_scf", "main.out"),
        "output": [[("ech3", "mgo_sto3g_scf", "DENS_CUBE.DAT"), ("DENS_CUBE.DAT",)]],
    },
    "4fd8478e455d6507657124c96937d7b5": {
        "stdout": ("ppan", "mgo_sto3g_scf", "main.out"),
        "output": [[("ppan", "mgo_sto3g_scf", "PPAN.DAT"), ("PPAN.DAT",)]],
    },
}


def main(sys_args=None):
    """Run mock version of crystal17 properties binary executable."""
    if sys_args is None:
        sys_args = sys.argv[1:]

    if sys_args and sys_args[0] == "--test":
        # this used in the conda recipe, to test the executable is present
        return

    content = sys.stdin.read()
    hashkey = hashlib.md5(content.encode()).hexdigest()

    if str(hashkey) not in hash_map:
        raise IOError(
            "contents from stdin not in hash list, hashkey: {0}\n{1}".format(
                str(hashkey), content
            )
        )

    outfiles = hash_map[hashkey]

    for inpath, outpath in outfiles.get("output", []):
        src = read_resource_binary(*inpath)
        with io.open(os.path.join(".", *outpath), "wb") as handle:
            handle.write(src)

    if outfiles.get("stdout", None) is not None:
        sys.stdout.write(read_resource_text(*outfiles["stdout"]))


if __name__ == "__main__":
    main()