#!/usr/bin/env python
"""
this is a mock version of gulp (v4.5.3),
which compares an input file to a hash,
and writes an appropriate outputfile to stdoout
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
import six
from aiida_gulp.tests import read_resource_binary, read_resource_text
# map of input file hashes to output files
hash_map = {
"14b7194e25eb366328198908b3bcf840": {
"stdout": ("single_lj_pyrite", "main.gout"),
"output": (),
},
"e2b297d73de5174741c94d52432e7b79": {
"stdout": ("optimize_lj_pyrite", "main.gout"),
"output": [(("optimize_lj_pyrite", "output.cif"), ("output.cif",))],
},
"6f373e02f3245c3b989f468c524a0d9d": {
"stdout": ("optimize_lj_pyrite_symm", "main.gout"),
"output": [(("optimize_lj_pyrite_symm", "output.cif"), ("output.cif",))],
},
# '83f4e528d0824eea430572fdda0b4f58': { # angleprod 0.001 -> 0.00001
"e7d3542e07249b47722baa39e4f9cd83": {
"stdout": ("single_reaxff_pyrite", "main.gout"),
"output": (),
},
# '16f5c23e5c4072a25b7ed33a68744227': { # angleprod 0.001 -> 0.00001
"4889d8c7fb16c64e5cd33df557323194": {
"stdout": ("optimize_reaxff_pyrite", "main.gout"),
"output": [(("optimize_reaxff_pyrite", "output.cif"), ("output.cif",))],
},
# '59ea35116463a60fb1ffe055d95f1542': { # angleprod 0.001 -> 0.00001
"55fab27ab4cbfece6a7e8ca61c8005fe": {
"stdout": ("optimize_reaxff_pyrite_symm", "main.gout"),
"output": [(("optimize_reaxff_pyrite_symm", "output.cif"), ("output.cif",))],
"stderr": ("optimize_reaxff_pyrite_symm", "main_stderr.txt"),
},
"1f77dad9265e394d88b58cd909f34f18": {
"stdout": ("fit_lj_fes", "main.gout"),
"output": [(("fit_lj_fes", "fitting.grs"), ("fitting.grs",))],
},
# 'bbfcc242e70205e5d418001dea5e3d63': { # angleprod 0.001 -> 0.00001
"ca3b8d79a5ccb44cb74f646ae2018899": {
"stdout": ("fit_reaxff_fes", "main.gout"),
"output": [(("fit_reaxff_fes", "fitting.grs"), ("fitting.grs",))],
},
}
[docs]def main(sys_args=None):
"""Run mock version of gulp 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 = six.ensure_text(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("gulp", *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("gulp", *outfiles["stdout"]))
if outfiles.get("stderr", None) is not None:
sys.stderr.write(read_resource_text("gulp", *outfiles["stderr"]))
if __name__ == "__main__":
main()