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define runner cannot run properly if the coord file only contains one atom.

Open WentongZhou opened this issue 1 year ago • 1 comments

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

WentongZhou avatar Apr 24 '23 16:04 WentongZhou