turbomoleio
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define runner cannot run properly if the coord file only contains one atom.
I just ran the codes below to generate control files. Most of them work perfectly, but if the coord only contains one atom, it reports errors.
os.system(f'x2t coord.xyz > coord')
dp_b = get_define_template(ridft_path)
dp_b['charge'] = 1
dr_b = DefineRunner(parameters=dp_b)
dr_b.run_full()
the error is
turbomoleio.input.define.DefineExpectError: Expect could not find the pattern: ['ENTER THE MOLECULAR CHARGE*']. The job was alive.
the coord file is as below:
$coord
-8.60844330793820 7.57371620497213 -8.58652437452286 li
$user-defined bonds
$end