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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
The text was updated successfully, but these errors were encountered:
Thank you for opening this issue. Indeed, the DefineRunner currently does not work for just one atom. We currently don't have the resources to adapt it so that it works with one atom but if'd like to contribute and make a PR, we'd be happy to review it.
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
The text was updated successfully, but these errors were encountered: