#!/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",)]],
},
}
[docs]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()