#!/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 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
from aiida_crystal17.tests import read_resource_binary, read_resource_text
# map of input file hashes (and optional fort.34 hashes) to output files
hash_map = {
"f6090e9f0da6098e612cd26cb2f11620": {
None: {"output": (), "stdout": ("mgo_sto3g_scf", "main.out")}
},
"ee3e7aa100e0ffcd8c23ac626c54c538": {
None: {
"output": [(("mgo_sto3g_scf_external", "mock_fort.9"), ("fort.9",))],
"stdout": ("mgo_sto3g_scf_external", "main.out"),
}
},
"ee712942682b1e4fa73a6c8456dd6fda": {
None: {
"output": [(("mgo_sto3g_scf_external", "mock_fort.9"), ("fort.9",))],
"stdout": ("mgo_sto3g_scf_external", "main.out"),
}
},
# TODO I think the above two are the same just with minor differences (and 4bfb50cb82980b82aabc6eb00e17f62c)
"ff77b996a5081e64ab2e9970c6cd15cb": {
None: {
"output": [(("mgo_sto3g_scf_external", "mock_fort.9"), ("fort.9",))],
"stdout": ("mgo_sto3g_scf_external", "main.out"),
}
},
"a7bfd39835be4b6730b0df448f5f6a79": {
None: {"output": (), "stdout": ("mgo_sto3g_opt", "main.out")}
},
"5d14a77cb27ee21ad5d151ff3769c094": {
None: {"output": (), "stdout": ("nio_sto3g_afm_scf", "main.out")}
},
"2eae63d662d8518376a208892be07b1d": {
None: {"output": (), "stdout": ("nio_sto3g_afm_opt", "main.out")}
},
"6e68e432a1b852bb82d1d09af40b23ab": {
"1f92bb67c0d8398e2de23b58b2fec766": {
"output": [
(
("nio_sto3g_afm_opt_walltime", "optc{:03}".format(n + 1)),
("optc{:03}".format(n + 1),),
)
for n in range(18)
if n not in (6, 10)
]
+ [
(("nio_sto3g_afm_opt_walltime", "HESSOPT.DAT"), ("HESSOPT.DAT",)),
(
("nio_sto3g_afm_opt_walltime", "_scheduler-stderr.txt"),
("_scheduler-stderr.txt",),
),
],
"stdout": ("nio_sto3g_afm_opt_walltime", "main.out"),
},
"580bba20ba3e73342ddeb05d26e96164": {
"output": (),
"stdout": ("nio_sto3g_afm_opt_walltime2", "main.out"),
},
},
"549d584022bc77572cebf56cd9cccb3e": {
None: {
"output": [(("nio_sto3g_afm_scf_maxcyc", "fort.9"), ("fort.9",))],
"stdout": ("nio_sto3g_afm_scf_maxcyc", "main.out"),
}
},
"580e34966940b27f707d24e51ce659ed": {
None: {"output": (), "stdout": ("nio_sto3g_afm_scf_maxcyc2", "main.out")}
},
}
[docs]def main(sys_args=None):
"""Run mock version of crystal17 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
)
)
if None in hash_map[hashkey]:
outfiles = hash_map[hashkey][None]
else:
gui_path = os.path.join(os.getcwd(), "fort.34")
with open(gui_path) as handle:
content = handle.read()
gui_hashkey = hashlib.md5(content.encode()).hexdigest()
if str(gui_hashkey) not in hash_map[hashkey]:
raise IOError(
"contents from fort.34 not in hash list, hashkey: {0}".format(
str(gui_hashkey)
)
)
outfiles = hash_map[hashkey][gui_hashkey]
for inpath, outpath in outfiles.get("output", []):
src = read_resource_binary("crystal", *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("crystal", *outfiles["stdout"]))
if __name__ == "__main__":
main()