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#!/usr/bin/env python3
"""Examples to show xtp_binds usage."""
from pyxtp import xtp_binds
from pathlib import Path
from multiprocessing import cpu_count
def run_mapchecker(nThreads: int, path_examples: Path) -> None:
"""Run the mapchecker calculator."""
# mapchecker
print("Calling mapchecker")
# Look for the xml file to use as input
xml_file = (path_examples / "mapchecker.xml").absolute().as_posix()
state_file = (path_examples / "state.hdf5").absolute().as_posix()
# Input to call the calculator
dict_inp = {
"xmlFile": xml_file,
"stateFile": state_file,
"nThreads": str(nThreads),
"nFrames": '1',
"firstFrame": '0',
"save": '1' # xtp_binds casts it to bool False
}
xtp_binds.call_calculator("mapchecker", dict_inp)
# Check that the files exists
expected = {"md_segments_step_0.pdb", "mp_segments_e_step_0.pdb",
"mp_segments_h_step_0.pdb", "qm_segments_n_step_0.pdb"}
pdb_files = set(p.as_posix() for p in Path(".").glob("*_step_0.pdb"))
if not all(x in expected for x in pdb_files):
raise AssertionError("map checker failed")
def run_examples():
"""Call the xtp_binds interface."""
nThreads = cpu_count()
path_examples = Path("files_examples")
run_mapchecker(nThreads, path_examples)
if __name__ == "__main__":
run_examples()
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